lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: MHFKMHGOYNDZEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: KPLQQMQZQUMPCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 444.41, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3
InChIKey: GPANICKLGIVBML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.56, ALogP 4.36, HBA 5, HBD 0, PSA 42.64, QED 0.42
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: JQNLVQKIAYWCJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.78, ALogP 6.43, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: FUJXLLMAGNFIBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.34, ALogP 5.78, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KCQJZOJGRGXWCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.35, ALogP 4.54, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2A
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: ZZNJOZRGMRQBSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.44, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIKey: AJLPDJZYNSSQJO-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.54, ALogP 3.47, HBA 9, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: QMTPGEKECKOWFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.8, ALogP 5.19, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIKey: JHPCUAOEZFKOGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 473.8, ALogP 6.26, HBA 6, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: XLQIEICIMTUDOM-GFCLZHIZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 974.04, ALogP 1, HBA 14, HBD 8, PSA 270.82, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YLANCCITSFOFMP-VGGGFDDDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1002.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AWJDNWMDTDIGNU-NGEQUAPQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1058.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KWQBJVBPMDEZRS-ASKKFDEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]DAMGO from CCK2R-MOPR coexpressed in CHO cells
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 843.94, ALogP 2.83, HBA 11, HBD 6, PSA 203.39, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: SOPDRJHPMMUFQM-ZUGNLIAKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 890.02, ALogP -4.13, HBA 16, HBD 15, PSA 431.7, QED 0.02
Compound (SMILES): NC(=O)CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: YPIYIPYCTOJYAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human muscarinic M1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 4.18, HBA 3, HBD 1, PSA 49.57, QED 0.69
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NC4CCCCC4)ncnc32)cc1
InChIKey: ICLCHVCUUGMJML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.81, ALogP 7.19, HBA 5, HBD 1, PSA 55.63, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KBPRRDJOCKWMHQ-IQOPSHNNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 549.59, ALogP -3.06, HBA 12, HBD 9, PSA 282.5, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: WSPJCXDAFUSHQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 532.53, ALogP 6.93, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
InChIKey: QOOSZVJRQSFDSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: LIYNJKNSBUCWCZ-SAPGASOESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 947.12, ALogP -4.02, HBA 17, HBD 16, PSA 457.72, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: UEQYJEYXWDLUAC-ZSOGZIGUSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 1259.49
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: FBAPHDWTBAGCKW-LJDCWIOTSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1571.87
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: IZLPTBRLODRSPG-BLQNYSDHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fluorometric TLC assay
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 872.05, ALogP -2.44, HBA 14, HBD 14, PSA 402.24, QED 0.02
Compound (SMILES): O=C1CCC(c2ccc(F)cc2F)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: BJFMBQBPMWUGFF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.35, ALogP 4.31, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
InChIKey: JPFBMGPXKCTWDP-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H] 2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-5-(2-methyloctan-2-yl)phenol from human CB2 receptor expressed CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.46, ALogP 3.76, HBA 4, HBD 1, PSA 71, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-FDFHNCONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(F)c(C)c2)n1
InChIKey: SEMGUGTWABODRN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.36, ALogP 3.52, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: ZTLOBJCILUZKRV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): Cc1ccc2oc(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
InChIKey: UHHVZGAPCPFAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil in rat GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 342.39, ALogP 5.06, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: DZPOUCQZRNTFFR-YFHOEESVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by ELISA
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 233.29, ALogP 2.57, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): c1cc(OCC2CN(C3CCC3)CCO2)ccc1CN1CCOCC1
InChIKey: LKJMWTSWMDOVIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: ZEMCXAZYSOBAGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from rat CB1 receptor expressed in CHO-K1 cells by liquid scintillation spectrophotometry
Measurement: Ki = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 335.45, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1
InChIKey: CAGHIASAHLPQMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 252.28, ALogP 1.76, HBA 6, HBD 1, PSA 68, QED 0.77
Compound (SMILES): CC(C)N1CCOC(COc2cccc(CN3CCOCC3)c2)C1
InChIKey: KGTSNEQWKPVWKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.46, ALogP 2.01, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(CN2CCOCC2)cc(OCC2CN(C3CCC3)CCO2)c1
InChIKey: NIPMSTUGWAGNHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: CDWXZILKRXSANI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.74, ALogP 5, HBA 1, HBD 2, PSA 44.47, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIKey: AUAUBVTWWCYNPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 2.68, HBA 8, HBD 1, PSA 74.48, QED 0.58
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCC1
InChIKey: PBMWBJNBIVVHNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 344.5, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCCC1
InChIKey: XXHIGGQEZHTJEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 358.53, ALogP 3.69, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): c1cc(OC[C@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: ACUNYYFYYWOKOD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.32, ALogP 4.36, HBA 2, HBD 2, PSA 53.7, QED 0.48
Compound (SMILES): CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PUBXDTLETUTKIJ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1.5 hrs by liquid scintillation spectrophotometry
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 370.58, ALogP 7.16, HBA 2, HBD 0, PSA 18.46, QED 0.39
Compound (SMILES): c1cc(OC[C@@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity rat recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: GTORRVVNCWSJKS-OQLLNIDSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: AFUIBDRITZEBAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.5, ALogP 3.64, HBA 5, HBD 1, PSA 72.51, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zaire Ebola virus)
UniProt: Q05320
Assay: Inhibition of HIV/EBOV GP Y517S mutant infected in 293T cells assessed as reduction in virus entry
Measurement: EC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.97, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C3)C1)C2
InChIKey: RJGQWQPBVRGEAH-NDAKHDILSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human PC3 cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1347.2
Compound (SMILES): c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
InChIKey: IYTGPPNUOLLGBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: FPKSFXFWECAIBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 303.33, ALogP 3.21, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: JMYVVZJJTRVCDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2cn1
InChIKey: UPKZNVQHJZHSGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 422.96, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3
InChIKey: AKMKMWQSLNWMNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.55, ALogP 3.51, HBA 5, HBD 2, PSA 58.53, QED 0.56
Compound (SMILES): COc1cccc2c1C1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2
InChIKey: ULYVPXBJTVSSBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 6475 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.55, ALogP 3.61, HBA 5, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: ZZASEPMMGWJWOV-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA in LNCaP cells assessed as inhibition constant
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 319.31, ALogP -0.81, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1
InChIKey: ZOTNSCLLJKXGSD-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 454.46, ALogP 3.7, HBA 8, HBD 1, PSA 74.48, QED 0.5
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n1)OCO2
InChIKey: IVXGFXACZQBKSB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.98, ALogP 4.02, HBA 10, HBD 2, PSA 93.24, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1
InChIKey: AGCZLPSWSLXJRK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 318.42, ALogP 4.2, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIKey: JQMVBTGXLWRZBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)NC(C(=O)c1ccc3ccccc3c1)S2
InChIKey: XPBQTJKKSXHOFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.91, ALogP 4.39, HBA 4, HBD 1, PSA 63.24, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: DIKVXFLKJHUGJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: INVHUHRMYZADBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.71, ALogP 4.24, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGPSPVFDWHSGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1
InChIKey: YEBXBTNDAOBSJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.5, ALogP 4.45, HBA 5, HBD 2, PSA 105.47, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1
InChIKey: BGOWMSRXCRUANU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 2, PSA 74.49, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O
InChIKey: RZFRGTCAMDRPMQ-BGPOSVGRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.44, ALogP 3.96, HBA 7, HBD 2, PSA 94.45, QED 0.69
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1
InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.42, ALogP 4.22, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
InChIKey: NCEXHVFUAONAAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 468.56, ALogP 5.42, HBA 6, HBD 1, PSA 80.49, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
InChIKey: OBHNTFJGFUEQCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 1, PSA 84.15, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: ILFYWHUZKNCDEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 630.66, ALogP 3.38, HBA 10, HBD 0, PSA 128.86, QED 0.16
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(CC)ccc3-4)ncn1-2
InChIKey: AOQOJIJLIFNFFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4703 nM (pChEMBL 5.329999923706055)
Descriptors: MW 610.67, ALogP 3.76, HBA 10, HBD 0, PSA 128.86, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: HZYHQJXUEKIREU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.4, ALogP 3.38, HBA 5, HBD 0, PSA 56.48, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 694.75, ALogP 6.13, HBA 10, HBD 0, PSA 112.96, QED 0.11
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NFPKLGKUZSGXBR-BHYWQNONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 587.76, ALogP 5.53, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CSc1ccc(CNC2CCNCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: RZNILJFESMQPTO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 E291A mutant
Measurement: IC50 = 749.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.57, ALogP 2.38, HBA 6, HBD 5, PSA 108.28, QED 0.28
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: HQBVBZCJMBAXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1
InChIKey: HSCYIVKNKNXHIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 495.63, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.39
Compound (SMILES): COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: KQIFSUSWYMDFOC-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 602.5, ALogP 6.15, HBA 6, HBD 2, PSA 115.07, QED 0.22
Compound (SMILES): COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-LAABSITASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 3.11, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1
InChIKey: VNLPVWHRKKWDQB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IOSCQMWDOQVSFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 457.53, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: IXKMSVHWGUFUOT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
InChIKey: OBBSDCUMPDPHQF-BEEZEEGUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS1
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 476.58, ALogP 3.65, HBA 6, HBD 4, PSA 112.58, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1
InChIKey: GURGQFBRXVKIQG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli using McaKPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZMIPLTFCRFYPCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor transfected in mouse LMtk cells assessed as inhibition of neuropeptide Y-induced increase in intercellular Ca2+ level
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: QCQXOITVFPKAFQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.37, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: TWWWKARYNOLSAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2ccncc2c1
InChIKey: VAGUQCZJQQNYIR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: GOSQWFMKXKORBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor transfected in mouse LMtk cells assessed as inhibition of neuropeptide Y-induced increase in intercellular Ca2+ level
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: XWIYQJNKTWPXSF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor transfected in mouse LMtk cells assessed as inhibition of neuropeptide Y-induced increase in intercellular Ca2+ level
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIKey: IYCITBYBDPSBBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HEZGTATZCDHJOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor transfected in mouse LMtk cells assessed as inhibition of neuropeptide Y-induced increase in intercellular Ca2+ level
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.4, ALogP 3.02, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIKey: BGLPZSPBYFJHQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 455.56, ALogP 4.39, HBA 6, HBD 2, PSA 87.63, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UEWLDVUSFNQXKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.47, ALogP 4.16, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DGKURWUVIVQHCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: DIJKUIXRAWOVGJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in guinea pig cerebellum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.52, ALogP 4.07, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: UKWYEWZXFXMQQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 257.3, ALogP 1.29, HBA 4, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: ZJHFDJUWFUBLEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 271.32, ALogP 1.54, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
InChIKey: RVVCPHMRJJSUNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.34, ALogP 1.68, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 JH2 (503 to 827 residues)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: DENIPLMYQYHPPA-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIKey: HOLYMSXFIGUWKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.29, ALogP 2.22, HBA 4, HBD 3, PSA 96.69, QED 0.81