lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)N=C2SCCCN12
InChIKey: GWJYZCALWBDHTL-FLIBITNWSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2Cl)N=C2SCCCN12
InChIKey: PBHQXZWCGJMABF-YFHOEESVSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CCCCCCCCCC(=O)OCC(=O)O
InChIKey: OEDYQXWQTVGDCG-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM secreted from human SW1783 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 230.3, ALogP 2.75, HBA 3, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): NC(=O)c1cccc(-c2c(-c3ccccc3)oc(=O)c3c2nn2c(-c4ccccc4)ccnc32)c1
InChIKey: UOFLHEQJZGXBMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin) transfected in HEK293 cells assessed as forskolin-induced cAMP accumulation pretreated for 30 mins before forskolin challenge by luciferase reporter gene assay
Measurement: EC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.48, ALogP 4.94, HBA 6, HBD 1, PSA 103.49, QED 0.4
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human recombinant histamine H3 receptor expressed in HEK293 cells assessed as inhibition of imetit-induced reduction in NKH477-stimulated cAMP accumulation by DiscoveRxTM assay
Measurement: Ki = 0.832 nM (pChEMBL 9.079999923706055)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Substrate inhibition of human UGT1A1-mediated T-5224 hydroxyl O-glucuronide formation after 10 to 60 mins in presence of UDP-glucuronic acid by HPLC method
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): COc1cc(COc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: XSKPTAUZCSEXAS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: PIPWLEHQKVJFAH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2F)N=C2SCCCN12
InChIKey: VWUUFSORVXGKJO-YFHOEESVSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1
InChIKey: VJGBJSCFWTWOIR-WQLSENKSSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12
InChIKey: ZUALWPVGMXNPBN-UYRXBGFRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12
InChIKey: DFGYYJBCGOVQHP-UYRXBGFRSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C2SCCCN12
InChIKey: VPVLVCLXJKWFTA-LUAWRHEFSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity against human GPR55 expressed in CHO cells assessed as reduction in LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35503
Assay: Substrate inhibition of human UGT1A3-mediated T-5224 hydroxyl O-glucuronide formation after 10 to 60 mins in presence of UDP-glucuronic acid by HPLC method
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 34890 nM (pChEMBL 4.460000038146973)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1
InChIKey: VJGBJSCFWTWOIR-WQLSENKSSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12
InChIKey: ZUALWPVGMXNPBN-UYRXBGFRSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12
InChIKey: DFGYYJBCGOVQHP-UYRXBGFRSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C2SCCCN12
InChIKey: VPVLVCLXJKWFTA-LUAWRHEFSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity against human GPR18 expressed in CHO cells assessed as reduction in delta9-THC-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAW9
Assay: Substrate inhibition of human UGT1A8-mediated T-5224 hydroxyl O-glucuronide formation after 10 to 60 mins in presence of UDP-glucuronic acid by HPLC method
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 (1 to 477) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (338 to 437) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 in human HL60 cell nuclear extracts assessed as inhibition of protein binding to N-I-BET functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 in human HL60 cell nuclear extracts assessed as inhibition of protein binding to N-I-BET functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human HL60 cell nuclear extracts assessed as inhibition of protein binding to N-I-BET functionalised sepharose beads after 1 hr by coomassie staining-based staining-based chemoproteomic competition assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Binding affinity to HDAC2 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to HDAC6 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Binding affinity to HDAC10 in human HL60 cell nuclear extracts assessed as inhibition of enzyme binding to N-SAHA functionalised sepharose beads after 1 hr by coomassie staining-based chemoproteomic competition binding assay
Measurement: Kd = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)O
InChIKey: RMBIAOVMNKCKFX-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 615.61, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)cc1
InChIKey: ABROZELOESXQIE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.49, ALogP 4.97, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1
InChIKey: IPQWKNOXOTZXOP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1
InChIKey: MUYFXOAZWMWRFW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(O)cc2)c1C#N
InChIKey: KJWTWDKARFFWKD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(OC)c1
InChIKey: ZUUUSLKOJABTKR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.49, ALogP 4.97, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIKey: KOCJNQVOESCPKY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(O)c1
InChIKey: AQKRGPWGGAMRMX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cccc(O)c2)c1C#N
InChIKey: BZWZHYAJARAXLG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): COc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N
InChIKey: VOZVJNLCCLWQQP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.43, ALogP 4.49, HBA 5, HBD 1, PSA 70.32, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1O
InChIKey: SIJDFZKBANXYHS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 4.67, HBA 6, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccccc2O)c1C#N
InChIKey: QVVWJHAOXIWUHG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 319.41, ALogP 4.19, HBA 5, HBD 2, PSA 81.32, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: JXLQKYFQQIQLFY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 421.54, ALogP 4.99, HBA 8, HBD 0, PSA 77.78, QED 0.44
Compound (SMILES): COc1cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc(OC)c1OC
InChIKey: ADDBLBULCSGDJR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.49, ALogP 4.51, HBA 7, HBD 1, PSA 88.78, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)c(O)c(O)c1
InChIKey: QRXMSYDWMLLMGF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 379.46, ALogP 4.08, HBA 8, HBD 3, PSA 110.78, QED 0.41
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cc(O)c(O)c(O)c2)c1C#N
InChIKey: DGJOMQLSYQRKEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.41, ALogP 3.6, HBA 7, HBD 4, PSA 121.78, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIKey: SAHPZOMEOHDPLX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1OC
InChIKey: ZELFPARDICXKCT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1
InChIKey: JFHOOWDTITWEIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(O)c(O)c2)c1C#N
InChIKey: ULJZICYJVOKVTR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 3.9, HBA 6, HBD 3, PSA 101.55, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)cc(OC)c1
InChIKey: BYHZHMAFSFZAET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1
InChIKey: VFTWXLGCJTXXTF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)cc(O)c1
InChIKey: KZMJDUPDYNIFGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.61
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cc(O)cc(O)c2)c1C#N
InChIKey: BVOHKPOJDKJGOQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 3.9, HBA 6, HBD 3, PSA 101.55, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(OC)cc1OC
InChIKey: HGSKVKVCKYYMSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.51, ALogP 4.98, HBA 7, HBD 0, PSA 68.55, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c(OC)c1
InChIKey: DYPUAMPPRLBFRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 4.5, HBA 6, HBD 1, PSA 79.55, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1O
InChIKey: XFTYADLXWBHJAO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.46, ALogP 4.38, HBA 7, HBD 2, PSA 90.55, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(C#N)cc1
InChIKey: AQYRASGVPDDNPT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.47, ALogP 4.84, HBA 6, HBD 0, PSA 73.88, QED 0.57
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(C#N)cc2)c1C#N
InChIKey: AATLSBQUWZMTKX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.42, ALogP 4.36, HBA 5, HBD 1, PSA 84.88, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(C#N)c1
InChIKey: NRWQXZGMOPQUSF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.47, ALogP 4.84, HBA 6, HBD 0, PSA 73.88, QED 0.57
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N
InChIKey: YCOIEWVJGZZCHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.42, ALogP 4.36, HBA 5, HBD 1, PSA 84.88, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Nc1ccccc1
InChIKey: VZVULEBRMPVZNB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.48, ALogP 5.04, HBA 6, HBD 1, PSA 62.12, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Nc1ccc(Cl)cc1
InChIKey: XYXYBWNVCHDXCD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.92, ALogP 5.69, HBA 6, HBD 1, PSA 62.12, QED 0.51
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Nc2ccc(Cl)cc2)c1C#N
InChIKey: NWAYOQLTBOMNQC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 352.87, ALogP 5.22, HBA 5, HBD 2, PSA 73.12, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1Oc1ccccc1
InChIKey: JWZGYMGHNSPQPA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.46, ALogP 5.09, HBA 6, HBD 0, PSA 59.32, QED 0.54
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Oc2ccc(Cl)cc2)c1C#N
InChIKey: QHYLSDKTPRXXTJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 353.85, ALogP 5.26, HBA 5, HBD 1, PSA 70.32, QED 0.74
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(Cc2ccccc2)c1C#N
InChIKey: FUGJPOMGWOUGAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.44, ALogP 4.41, HBA 4, HBD 1, PSA 61.09, QED 0.83
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: RNEIELQAKVEVTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.43, ALogP 5.94, HBA 5, HBD 1, PSA 64.72, QED 0.4
Compound (SMILES): COc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c(OC)c1O
InChIKey: HLJNRECMYVCUOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.46, ALogP 5.95, HBA 6, HBD 1, PSA 73.95, QED 0.36
Compound (SMILES): CCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: CXJOQMWNIQGRAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.36, ALogP 4.1, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): CCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: WYMMXVHLOHGELE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 4.49, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): NCCNC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: SWNBYQVQSCLRML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.37, ALogP 3.04, HBA 5, HBD 3, PSA 101.38, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WTMIQYZNBXAOLE-YUMJDLDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.88, ALogP 3.33, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@H]1C[C@@H](C)C2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
InChIKey: NNFJPOSVDKIWPO-YCVRLFFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.86, ALogP 3.69, HBA 10, HBD 4, PSA 144.14, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OWNWYIHDZXSUAA-JKQXHGSJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.76, ALogP 4.86, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)C(C)(C)O)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
InChIKey: OUPXWURRUWNHAI-VOHAQJJLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 622.84, ALogP 2.76, HBA 9, HBD 6, PSA 149.07, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]5[C@H](O[C@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]5C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIKey: WVXUAZFAEBQVQD-WWQQQKQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.8, ALogP 5.43, HBA 7, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN(C)C)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: SIWKWSGSZWHXNG-LHINSBRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 617.87, ALogP 4.98, HBA 8, HBD 2, PSA 105.53, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)CN)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: GPCUPPYXWHZAEB-IAQAIFAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.81, ALogP 4.37, HBA 8, HBD 3, PSA 128.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QCFONAYDRDRSMN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFRLKKGMKRUBRN-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccncc5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: BAUZJPNZCDKMMK-BTZANBMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 637.86, ALogP 6.12, HBA 8, HBD 2, PSA 115.18, QED 0.37