lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: QXUOSGAFYZBCAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 251.33, ALogP 3.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2Cc1ccccc1C
InChIKey: JVAVTGGGYFPSIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7371 nM (pChEMBL 5.130000114440918)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCN(C)Cc1ccccc1CC2
InChIKey: SXNYQFGWYSVRLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WJXQBRZOHAKKTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WKDIBUGWHRYVFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: DVRLIKWPAJQERN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 265.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cc(O)ccc2CCc2ccccc2C1
InChIKey: MVWVAUAORDNVHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1Cc3ccccc3C21
InChIKey: JATYIIXSEHMITM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCN(C)Cc1ccccc1C2
InChIKey: SDRGVAOUBSYRSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2C1
InChIKey: CYPJQZCDRFFIJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WIMPWBKZHKEQQS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.76, ALogP 4.17, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CC1=C(C2CCCN(C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: QIPQTFPYMICAEG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human alpha-2a adrenergic receptor
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.03, ALogP 4.52, HBA 6, HBD 1, PSA 66.71, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: MJVMQLBPBQQMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.92, ALogP 4.54, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1c(Cl)nc3sccn13)C(C)=C(C)C2
InChIKey: OYCSAKPQXKWSDF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human alpha-2a adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1211.32
Compound (SMILES): COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)c2)c1
InChIKey: KSLPIXQLWACJBY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIKey: XSXVOVXVHBSSSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as inhibition of R-PIA-induced ERK1/2 phosphorylation
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.42, ALogP 2.8, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C2
InChIKey: RTFPNWRHJSIKEJ-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as inhibition of R-PIA-induced ERK1/2 phosphorylation
Measurement: Kd = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.6, ALogP 3.53, HBA 7, HBD 2, PSA 110.96, QED 0.62
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F
InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry
Measurement: EC50 = 67.11 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.42, ALogP 3, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C)C2
InChIKey: AHYKJBMMFFRXTG-GOSISDBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as inhibition of R-PIA-induced ERK1/2 phosphorylation
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 522.07, ALogP 4.52, HBA 7, HBD 1, PSA 102.17, QED 0.56
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): O=C(O)CSc1nc2c(I)c(I)c(I)c(I)c2[nH]1
InChIKey: NQFHSOACYZWLOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 711.83, ALogP 4.16, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): O=C(O)Cn1cnc2c(I)c(I)c(I)c(I)c21
InChIKey: SMEROVWVAAPMQO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 679.76, ALogP 3.54, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(C(F)(F)F)cc1
InChIKey: PFLIRHXUMIYWRK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.95, ALogP 3.4, HBA 6, HBD 2, PSA 75.5, QED 0.68
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(C(F)(F)F)cc1
InChIKey: PFLIRHXUMIYWRK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCCC2)ccc2[nH]ccc12
InChIKey: QPOFNLCOWXWKRN-XVNBXDOJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 385.52, ALogP 5.38, HBA 4, HBD 2, PSA 67.74, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCCCC2)ccc2[nH]ccc12
InChIKey: KIAJUGUFTMKTNB-XBXARRHUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.54, ALogP 5.77, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-BFJGLSHQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC(N)C2)ccc2[nH]ccc12
InChIKey: NDPCMXFATSKLHE-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.48, ALogP 3.53, HBA 5, HBD 3, PSA 93.76, QED 0.62
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): C[C@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-OAINAWNSSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-RWDYHCJXSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-HHDYSPPTSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCOCC2)ccc2[nH]ccc12
InChIKey: MWKQDYOZWRAWMS-NSCUHMNNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.46, ALogP 3.83, HBA 5, HBD 2, PSA 76.97, QED 0.71
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCOCC2)ccc2[nH]ccc12
InChIKey: UZHPHLWTNWZGRX-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.49, ALogP 4.22, HBA 5, HBD 2, PSA 76.97, QED 0.66
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: DNZGKSANTHABGF-NLJSWGTCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](N)C2)ccc2[nH]ccc12
InChIKey: DNZGKSANTHABGF-GVTIMSHASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCOCC2)ccc2[nH]ccc12
InChIKey: XHHYVFRQYUOODP-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.51, ALogP 4.61, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: KADSBMDSVAYXRE-ONEGZZNKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.5, ALogP 3.75, HBA 5, HBD 2, PSA 70.98, QED 0.7
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: COOZRRUJSWPFHC-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.53, ALogP 4.14, HBA 5, HBD 2, PSA 70.98, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: LBDMJMNVJZNONC-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.56, ALogP 4.53, HBA 5, HBD 2, PSA 70.98, QED 0.56
Compound (SMILES): CCS(=O)(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: WGNCBVWINIDEOT-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.65, ALogP 4.29, HBA 6, HBD 3, PSA 113.91, QED 0.41
Compound (SMILES): CC(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: KEBDGBLZUWTDQL-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 428.54, ALogP 4.05, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): O=C(NCCNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: LWNOWAINQJDXCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.31, ALogP 1.26, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): Oc1ccccc1/C=N/CCCC/N=C/c1ccccc1O
InChIKey: CCJAYIGMMRQRAO-IWGRKNQJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.37, ALogP 3.42, HBA 4, HBD 2, PSA 65.18, QED 0.61
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12
InChIKey: NEBLJCMPKZILIG-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.68, ALogP 4.68, HBA 6, HBD 3, PSA 113.91, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(OC(=O)C(C)(C)C)CC2)ccc2[nH]ccc12
InChIKey: OVELCOBTBDZAMT-FNORWQNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.62, ALogP 5.01, HBA 7, HBD 2, PSA 97.28, QED 0.48
Compound (SMILES): Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 2.64, HBA 4, HBD 2, PSA 65.18, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCNCC2)ccc2[nH]ccc12
InChIKey: IFLKFPIAJMOXTG-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.53, ALogP 4.19, HBA 5, HBD 3, PSA 79.77, QED 0.52
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: XUDDPIKSCLCQKJ-NSCUHMNNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.62
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: OSNSLFCSJAHEKW-FNORWQNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.69, ALogP 5.33, HBA 6, HBD 3, PSA 113.91, QED 0.26
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: SUMGTNPLBQXBDN-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.6, ALogP 3.47, HBA 6, HBD 2, PSA 105.12, QED 0.55
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-YMQJAAJZSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: YYKQDBAAANMOGS-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: IAMLKTAMOFMTDP-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: OTBKLEUJZBEEEQ-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.56, ALogP 4.7, HBA 5, HBD 3, PSA 93.76, QED 0.49
Compound (SMILES): CC(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: CGZJWCJQOOVDSV-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.57, ALogP 4.49, HBA 5, HBD 3, PSA 96.84, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: ZQTCWRKVJWJCMV-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 2, PSA 105.12, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: BGLHPPIIHCSAHO-NSCUHMNNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.62
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: KRSQMQFKFCQXKG-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): COC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: JMRDOCPDIXFWLY-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.54, ALogP 5, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CO)CC2)ccc2[nH]ccc12
InChIKey: IJYPXTWDRNLKMU-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.54, ALogP 4.59, HBA 5, HBD 3, PSA 87.97, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12
InChIKey: HAYBNIARWRGYIC-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.65, ALogP 4.25, HBA 6, HBD 2, PSA 105.12, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(O)CC2)ccc2[nH]ccc12
InChIKey: LCLDOTQNYVMPRQ-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.54, ALogP 4.74, HBA 5, HBD 3, PSA 87.97, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: MOJGUBLPDOMBJL-WEVVVXLNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.61, ALogP 6.77, HBA 4, HBD 2, PSA 67.74, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: DOCCMHSNEKDEOV-FNORWQNLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.34
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): CC1(C)OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: HHQWGXVMIJSVBU-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 216.34, ALogP 1.67, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): CNC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: GDEWTWLRSSWVEX-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 414.56, ALogP 4.57, HBA 5, HBD 3, PSA 79.77, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](O)C2)ccc2[nH]ccc12
InChIKey: KEUYDWVTHJQHIH-GVTIMSHASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](O)C2)ccc2[nH]ccc12
InChIKey: KEUYDWVTHJQHIH-NLJSWGTCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 387.49, ALogP 3.96, HBA 5, HBD 3, PSA 87.97, QED 0.6
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: CAZKNLQOWMIASN-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 990.05, ALogP 4.6, HBA 8, HBD 9, PSA 295.85, QED 0.04
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCc1ccc(Br)cc1
InChIKey: SFAIECQCMUVTAH-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1054.92
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: GXZBAAWCBBTCLR-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1068.95
Compound (SMILES): Cc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1
InChIKey: KBUIXYTWLKLJPL-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1004.08
Compound (SMILES): CC(C)CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc([N+](=O)[O-])cc1
InChIKey: ANJPZYZEKQZMGS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1035.05
Compound (SMILES): COc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1
InChIKey: QKDNAMJGIDZDMM-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1020.08
Compound (SMILES): CC(C)CCCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: YKCYFUAYXTYASE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1082.98
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccccc1
InChIKey: HXULERBXKAXYNW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1102.97
Compound (SMILES): COc1ccc(CCCNC(=O)N(CC(CCC(=O)O)NC(N)=O)C(CCCCN)CN(C(=O)NCCc2ccc(Br)cc2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(Br)cc2)cc1
InChIKey: JVVSGXRWHNQKGL-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1132.99
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccc([N+](=O)[O-])cc1
InChIKey: YXBPQVQRJCCXGV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1147.96
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: FZAMJDTYJYGDFF-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1181.86
Compound (SMILES): CC(C)CCC(=O)NC(CCC(=O)O)CN(CCC1CCC2(CCCCC2)CC1)C(CCCCN)CN(CCCCc1ccc(Br)cc1)[C@@H](CCC(=O)O)CN(CCCCCc1ccc(F)cc1)CCC(N)=O
InChIKey: BLOLHJJSGAFUMM-OKTFGQEQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1084.35