lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIKey: GKLNUSVOHXBWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.46, ALogP 5.82, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: QNOCRUSVMMAKSC-CCEZHUSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.3, ALogP 2.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cncn2)cc1
InChIKey: XVJXEKYLXFKVRG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2ccnn2)cc1
InChIKey: XKEQYIWVQUGPSH-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-HNCPQSOCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from rat cloned GluA3o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): Ic1c(I)c(I)c2[nH]cnc2c1I
InChIKey: ZUHFPYANLLWSJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 621.72, ALogP 3.98, HBA 1, HBD 1, PSA 28.68, QED 0.27
Compound (SMILES): Cc1ccccc1CC1c2ccc(O)cc2CCN1C
InChIKey: HKYVEEPQWZMBJJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCc1cc(OC)ccc1C1Cc2ccccc2CN1C
InChIKey: KTAAQEHLGMUIRW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 5092 nM (pChEMBL 5.289999961853027)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6644 nM (pChEMBL 5.179999828338623)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2565 nM (pChEMBL 5.590000152587891)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 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: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.76, ALogP 4.17, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 10300 nM (pChEMBL 4.989999771118164)
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), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
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: Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
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: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.01738 nM (pChEMBL 10.760000228881836)
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: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1211.32
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 saturating levels of NADPH and DHFA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: 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 = 1600 nM (pChEMBL 5.800000190734863)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
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), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
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: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
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 recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.42, ALogP 3, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
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: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
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 in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
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), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 770 nM (pChEMBL 6.110000133514404)
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), 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 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 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 = 63095.73 nM (pChEMBL 4.199999809265137)
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 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 = 24547.09 nM (pChEMBL 4.610000133514404)
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 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 > 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 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 > 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/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by fluorescence polarization assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Oc1ccccc1/C=N/CCCC/N=C/c1ccccc1O
InChIKey: CCJAYIGMMRQRAO-IWGRKNQJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
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: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta by fluorescence polarization assay
Measurement: IC50 > 100 nM (pChEMBL 7)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.64, HBA 4, HBD 2, PSA 65.18, QED 0.65
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 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 = 97723.72 nM (pChEMBL 4.010000228881836)
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 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 = 44668.36 nM (pChEMBL 4.349999904632568)
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 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 > 100000 nM (pChEMBL 4)
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 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 = 60255.96 nM (pChEMBL 4.21999979019165)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
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 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 = 95499.26 nM (pChEMBL 4.019999980926514)
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 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 = 27542.29 nM (pChEMBL 4.559999942779541)
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 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 = 16595.87 nM (pChEMBL 4.78000020980835)
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 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 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 216.34, ALogP 1.67, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
InChIKey: KLDZYURQCUYZBL-KLCVKJMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.34, ALogP 3.03, HBA 4, HBD 2, PSA 65.18, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-VTLYIQCISA-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 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3sccc3n2)cn1
InChIKey: OCVPDJPZJKVHFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QMPVAJYKJRMMQD-FGYBOQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor assessed as stimulation of [35]SGTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccccc1
InChIKey: PVDBTCWXKNGYRQ-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor assessed as stimulation of [35]SGTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: VWQZGDTVUHHSDR-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor assessed as stimulation of [35]SGTPgammaS binding
Measurement: EC50 = 302.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccc([N+](=O)[O-])cc1
InChIKey: KEMVZBGXSZOVDL-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor assessed as stimulation of [35]SGTPgammaS binding
Measurement: EC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: ZXKLDYGEPALRQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.49, ALogP 3.72, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: GXJVURRBUPFKPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 249.34, ALogP 2.21, HBA 3, HBD 2, PSA 54.43, QED 0.75
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KFJULWOMXXXCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.44, ALogP 4.37, HBA 3, HBD 2, PSA 40.44, QED 0.8
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: SRESKHZWUZZRAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 265.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.29, QED 0.77
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: GNONMTQBVISFEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 279.43, ALogP 2.94, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: IPWQBOAGNIOTBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 293.46, ALogP 3.33, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at mu opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: FQRBRPSDGDUNDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: Ki = 92260 nM (pChEMBL 4.039999961853027)
Descriptors: MW 341.51, ALogP 4.83, HBA 3, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in Sf9 cells co-expressing RGS4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKACTKXMYNIMHP-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.35, ALogP 0.13, HBA 7, HBD 4, PSA 111.74, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in Sf9 cells co-expressing RGS4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in Sf9 cells co-expressing RGS4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in Sf9 cells co-expressing RGS4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccsc2)cc1
InChIKey: QGGKTJRXTNLFPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.56, ALogP 6.3, HBA 4, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARgamma expressed in Escherichia coli by SPA
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccn2)cc1
InChIKey: RCUTXJICVDHZFT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human PPARalpha expressed in Escherichia coli by SPA
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.49, ALogP 4.89, HBA 5, HBD 1, PSA 81.15, QED 0.42