lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2nccn2c1
InChIKey: ITSOVULNDDPBKK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.46, ALogP 4.74, HBA 5, HBD 0, PSA 59.73, QED 0.42
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncoc2c1
InChIKey: JEXGDJOXWRQUAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.45, ALogP 5.23, HBA 5, HBD 0, PSA 68.46, QED 0.4
Compound (SMILES): CN(C(=O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc2ncsc2c1
InChIKey: BCLAHJZPHRQPQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.51, ALogP 5.7, HBA 5, HBD 0, PSA 55.32, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: GVTQNVOQGGWHNT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.51, ALogP 5.66, HBA 4, HBD 0, PSA 55.32, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: LQBRNSUSSIBBNU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 368.44, ALogP 5.09, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: ZTNZBALEBGZVJG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.5, ALogP 5.28, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: BICHSLQLADHMRX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 425.51, ALogP 5.7, HBA 5, HBD 0, PSA 55.32, QED 0.36
Compound (SMILES): CCN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: YHBQDNDKNNDXKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.45, ALogP 4.88, HBA 4, HBD 0, PSA 55.32, QED 0.48
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: OUKKASCLDKRILK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 4.49, HBA 4, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Oc1ccc(CN2CCCCC2)cc1
InChIKey: HSYKNZZQTUKMIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.69, HBA 3, HBD 1, PSA 45.33, QED 0.51
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Oc1ccc(CN2CCCC2)cc1
InChIKey: WNQXVPYJAJIMMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 4.3, HBA 3, HBD 1, PSA 45.33, QED 0.53
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Oc1ccc(CN2CCOCC2)cc1
InChIKey: FEXSCTKRMZHNSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.44, ALogP 3.54, HBA 4, HBD 1, PSA 54.56, QED 0.54
Compound (SMILES): CCN(CC)Cc1ccc(OC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: AYSWTIZKRLDZHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.55, HBA 3, HBD 1, PSA 45.33, QED 0.48
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)c1c[nH]c2ccccc12
InChIKey: ZLKPKHVYKRHELI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.44, ALogP 4.41, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CN2CCCCC2)cc1
InChIKey: ZTAVXIDNJMNAQF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.46, ALogP 4.34, HBA 2, HBD 2, PSA 48.13, QED 0.72
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CN2CCCC2)cc1
InChIKey: JHUHYPSZEOXUED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 333.44, ALogP 3.94, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CN2CCOCC2)cc1
InChIKey: LUEQPPNPGHNNRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.43, ALogP 3.18, HBA 3, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: JVNCMGYZBRGHSF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.45, ALogP 4.19, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1ccc(CN2CCCCC2)cc1
InChIKey: RDEASMVHIITIIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 4.73, HBA 2, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1ccc(CN2CCCC2)cc1
InChIKey: WRAPIYOWZBHIEB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.34, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1ccc(CN2CCOCC2)cc1
InChIKey: DLIWVGUAKJSKNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.57, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: XSVDPCWUEVLSEY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.58, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): c1ccc2c(CNc3ccc(CN4CCCCC4)cc3)c[nH]c2c1
InChIKey: VBJOSZDTDPMAPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 319.45, ALogP 4.77, HBA 2, HBD 2, PSA 31.06, QED 0.71
Compound (SMILES): c1ccc2c(CCNc3ccc(CN4CCCCC4)cc3)c[nH]c2c1
InChIKey: QGORNUITEGCJIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.48, ALogP 4.81, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): c1ccc2c(CCNc3ccc(CN4CCCC4)cc3)c[nH]c2c1
InChIKey: DUAUZYZOYXDNQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.45, ALogP 4.42, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): c1ccc2c(CCNc3ccc(CN4CCOCC4)cc3)c[nH]c2c1
InChIKey: UCTRCZYTETZMOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)-alpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells after 90 to 120 mins by liquid scintillation counting
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 335.45, ALogP 3.65, HBA 3, HBD 2, PSA 40.29, QED 0.72
Compound (SMILES): CCN(CC)Cc1ccc(NCCc2c[nH]c3ccccc23)cc1
InChIKey: LYLJFZMDWSAZSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 321.47, ALogP 4.66, HBA 2, HBD 2, PSA 31.06, QED 0.63
Compound (SMILES): c1ccc2c(CCCNc3ccc(CN4CCOCC4)cc3)c[nH]c2c1
InChIKey: NBJDTSYMRYWOCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 349.48, ALogP 4.04, HBA 3, HBD 2, PSA 40.29, QED 0.63
Compound (SMILES): O=C(Oc1ccc(CN2CCCCC2)cc1)c1c[nH]c2ccccc12
InChIKey: FMEBLCVXTAPZLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 334.42, ALogP 4.37, HBA 3, HBD 1, PSA 45.33, QED 0.57
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Oc1ccc(CN2CCCCC2)cc1
InChIKey: HMLJEMLPQCBDEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 348.45, ALogP 4.3, HBA 3, HBD 1, PSA 45.33, QED 0.55
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Oc1ccc(CN2CCCC2)cc1
InChIKey: MGABSVMDBFILDY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 334.42, ALogP 3.91, HBA 3, HBD 1, PSA 45.33, QED 0.57
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Oc1ccc(CN2CCOCC2)cc1
InChIKey: GYXKVZAQJCFDIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 3.15, HBA 4, HBD 1, PSA 54.56, QED 0.57
Compound (SMILES): CCN(CC)Cc1ccc(OC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: YPDRGNNZSFTDQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.44, ALogP 4.16, HBA 3, HBD 1, PSA 45.33, QED 0.52
Compound (SMILES): CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: UJIFQMYFKSXDML-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.58, ALogP 3.21, HBA 6, HBD 1, PSA 83.36, QED 0.64
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(F)(F)F)c4c3)CC1)C2
InChIKey: UFLZNSPAWUYFIQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.49, ALogP 3.49, HBA 5, HBD 2, PSA 95.91, QED 0.56
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(Cl)c4c3)CC1)C2
InChIKey: HJYPOOSQUPLKLU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.94, ALogP 3.13, HBA 5, HBD 2, PSA 95.91, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]cc(Cl)c4c3)CC1)C2
InChIKey: VYPZARKEEPAWLF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.95, ALogP 3.73, HBA 4, HBD 2, PSA 83.02, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2
InChIKey: NBERUINIYGXIFE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.95, ALogP 3.73, HBA 4, HBD 2, PSA 83.02, QED 0.61
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2
InChIKey: OGEMYMVKDPFQRH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.94, ALogP 3.13, HBA 5, HBD 2, PSA 95.91, QED 0.61
Compound (SMILES): COc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1
InChIKey: CKSGXKWTIWDGQU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: ZXUGLISADYYLBK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: OCEWFIAYJGXWPY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.54, ALogP 3.16, HBA 6, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: BEABMQUGYQOCDN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.56, ALogP 3.19, HBA 6, HBD 2, PSA 92.15, QED 0.63
Compound (SMILES): CNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: FMDTZKACBQCRLG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.56, ALogP 3.19, HBA 6, HBD 2, PSA 92.15, QED 0.63
Compound (SMILES): CCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1
InChIKey: AXAMDFHPDDXWOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.61, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: MDLAYXJCVDNKAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: RYYYBUQKVNYARZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 375.43, ALogP 3.51, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2
InChIKey: UYALYOQTUSXACU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.49, ALogP 2.48, HBA 5, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: OKKCPHYWOXLRTH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.54, ALogP 3.09, HBA 5, HBD 2, PSA 95.91, QED 0.62
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)C)nc3C(=O)N4)cc12
InChIKey: SYFFQQLAHYKRMJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.52, ALogP 2.92, HBA 5, HBD 2, PSA 95.91, QED 0.67
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C5CCC5)nc3C(=O)N4)cc12
InChIKey: XWOUDZDOYRSZQK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.53, ALogP 3.06, HBA 5, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): CCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)C2
InChIKey: KZVSHOSTAJTYOA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.57, ALogP 3.48, HBA 5, HBD 2, PSA 95.91, QED 0.64
Compound (SMILES): Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)(C)C)c3C(=O)N4)cc12
InChIKey: NMQRSNGVNQRDDW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.54, ALogP 3.09, HBA 5, HBD 2, PSA 95.91, QED 0.62
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12
InChIKey: UYUARKZGQUFSSK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.52, ALogP 2.92, HBA 5, HBD 2, PSA 95.91, QED 0.67
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4C)cc12
InChIKey: DIVWBPDXMBOOBX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 using acetyl-CoA as substrate assessed as [14C]malonyl-CoA synthesis preincubated for 10 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis in presence of NaH[14C]O3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.57, ALogP 3.43, HBA 5, HBD 1, PSA 87.12, QED 0.62
Compound (SMILES): O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCNCC1
InChIKey: PVAZONKQKQMMRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.32, ALogP 0.1, HBA 5, HBD 3, PSA 103.01, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCOCC1
InChIKey: QIMMPHXQNFYTPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.32, ALogP 0.84, HBA 5, HBD 3, PSA 107.55, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCC(O)CC1
InChIKey: RDSHSGUDWIIUGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.34, ALogP 0.96, HBA 5, HBD 4, PSA 118.55, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCNCC1
InChIKey: HPBXRPSPRRZTTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.33, ALogP 0.41, HBA 5, HBD 4, PSA 110.35, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc[nH]c1C(=O)O
InChIKey: UHCOBFCQFXAMHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.23, ALogP 1.18, HBA 3, HBD 3, PSA 95.08, QED 0.77
Compound (SMILES): COC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
InChIKey: WSJXLHMUJMDUNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.23, ALogP 1.59, HBA 4, HBD 2, PSA 84.08, QED 0.82
Compound (SMILES): O=C(Nc1ccccn1)c1nc[nH]c1C(=O)O
InChIKey: CXVUEKICGYNMBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 232.2, ALogP 0.76, HBA 4, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[nH]c1C(=O)O
InChIKey: YJUBHURCCLOHSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.21, ALogP 1.27, HBA 5, HBD 3, PSA 138.22, QED 0.57
Compound (SMILES): Nc1ccc(NC(=O)c2nc[nH]c2C(=O)O)cc1
InChIKey: HQARDVLSJLCFBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 246.23, ALogP 0.94, HBA 4, HBD 4, PSA 121.1, QED 0.6
Compound (SMILES): O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCOCC1
InChIKey: IGCLYQFJRGQXRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 301.31, ALogP 0.53, HBA 5, HBD 2, PSA 100.21, QED 0.86
Compound (SMILES): O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCC(O)CC1
InChIKey: GZJIOJADRVOCNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His6-tagged HIV-1 integrase 3' strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.33, ALogP 0.65, HBA 5, HBD 3, PSA 111.21, QED 0.77
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C(\C)c4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: JXMFILYELFMUHL-GUBAARJWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 585.68, ALogP 6.98, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): CC/C(=N\NC(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(F)c1)c1ccccc1
InChIKey: TVSUFARLRGJFLT-HXPUERGNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 599.71, ALogP 7.37, HBA 7, HBD 2, PSA 97.31, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/C(C)C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BAZWZDUYPVYDKX-BIZUNTBRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 537.64, ALogP 6.19, HBA 7, HBD 2, PSA 97.31, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: SDRGWAXFZAAVSL-HASSKWOGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 623.7, ALogP 7.03, HBA 7, HBD 2, PSA 80.24, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccccc4[N+](=O)[O-])cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: KCUZAWRZBRTARR-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 632.72, ALogP 6.66, HBA 9, HBD 2, PSA 123.38, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccco4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: WLKUQLSXWZFLIC-FMFFXOCNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 577.68, ALogP 6.34, HBA 8, HBD 2, PSA 93.38, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NNCc4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: KRFDSKZIGWFFCV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 623.68, ALogP 6.78, HBA 7, HBD 3, PSA 96.98, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: VEWMRZYRRLLOGN-KEIPNQJHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 573.63, ALogP 5.43, HBA 8, HBD 2, PSA 106.54, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MAKHZLGREYUPTH-JEPNHJGPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 591.62, ALogP 5.57, HBA 8, HBD 2, PSA 106.54, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(OC(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: LVZDSAOWSGYQKL-CHSHITCJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 657.62, ALogP 6.33, HBA 9, HBD 2, PSA 115.77, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QHBPZKYEIZUNBU-CHSHITCJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 641.62, ALogP 6.45, HBA 8, HBD 2, PSA 106.54, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: CBLOATFLKZWZOJ-QLQYKETESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 589.64, ALogP 6.72, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IRIUFCULJMOYNF-FADJLKOXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.65, ALogP 6.59, HBA 7, HBD 2, PSA 97.31, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: OISVKZQFIIKGRN-QLQYKETESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 606.1, ALogP 7.24, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: IYXNXHLGJVXCTH-HPNXWYHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.68, ALogP 6.83, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: TVQDWDJKOAWOEW-FDALDRLYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 603.67, ALogP 6.97, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PKNQRRACXPSYFM-FDALDRLYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 620.12, ALogP 7.48, HBA 7, HBD 2, PSA 97.31, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: VUCWCKHEKAUSON-KEIPNQJHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 557.63, ALogP 6.2, HBA 7, HBD 2, PSA 97.31, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: TYPOEGKKNRVGPE-JEPNHJGPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.62, ALogP 6.33, HBA 7, HBD 2, PSA 97.31, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)c(F)c4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: GATNXYYRRCLYGL-HASSKWOGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 607.63, ALogP 6.86, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: AMLVOLIPPLVMPI-QLQYKETESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 589.64, ALogP 6.72, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: XHBKQWXDUHRNOS-HASSKWOGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 607.63, ALogP 6.86, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: OILXJIXXNSTPKM-FDALDRLYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 603.67, ALogP 6.97, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSTHAQGLUUIJDB-CHSHITCJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.66, ALogP 7.11, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: UQKKUMDUXKKYHZ-LALXJTNGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 639.65, ALogP 7.6, HBA 7, HBD 2, PSA 97.31, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4C#N)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BYOMNPULZIGYQA-SEBMTOOBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.66, ALogP 6.46, HBA 8, HBD 2, PSA 121.1, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: QKLFDWFNTMTLAH-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 616.65, ALogP 6.49, HBA 9, HBD 2, PSA 140.45, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc([N+](=O)[O-])cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: FLFTUMLFVGZEJE-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.65, ALogP 6.49, HBA 9, HBD 2, PSA 140.45, QED 0.08
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccccc4[N+](=O)[O-])cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: LDEQMSCZNQVTSH-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.65, ALogP 6.49, HBA 9, HBD 2, PSA 140.45, QED 0.08
Compound (SMILES): COc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1
InChIKey: IUHAEFPABBOBKT-HPNXWYHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 601.68, ALogP 6.59, HBA 8, HBD 2, PSA 106.54, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4c(C)cc(C)cc4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: WIEGFSJVRIOSCB-NNLKUIAGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.73, ALogP 7.51, HBA 7, HBD 2, PSA 97.31, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4cccnc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: GLTZVRBIMKYWTM-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 572.64, ALogP 5.98, HBA 8, HBD 2, PSA 110.2, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccco4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: JRMHYTAFUWARMH-FMFFXOCNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 561.61, ALogP 6.18, HBA 8, HBD 2, PSA 110.45, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc[nH]4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BPUIHNNKUJJWCV-QXUDOOCXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 560.63, ALogP 5.91, HBA 7, HBD 3, PSA 113.1, QED 0.12
Compound (SMILES): N#Cc1c(Cl)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: RVJXOEYVNUBNPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.94, ALogP 5.22, HBA 5, HBD 1, PSA 75.74, QED 0.56
Compound (SMILES): N#Cc1c(Cl)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: CBUMRMKTVSNLKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 5.86, HBA 5, HBD 1, PSA 75.74, QED 0.45