lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIKey: VAZXBYKWDYNSMG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.76, ALogP 4.16, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): O=C1Nc2ccc(-n3ccccc3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: KBHVWGCMKZINBN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 461.37, ALogP 3.73, HBA 5, HBD 2, PSA 89.43, QED 0.58
Compound (SMILES): S=C(SSC(=S)N1CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CC1
InChIKey: SRAPQIHJGLSCFD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 486.84, ALogP 4.84, HBA 6, HBD 0, PSA 12.96, QED 0.4
Compound (SMILES): S=C(SSC(=S)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HXVZGRSOBDUIGO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.75, ALogP 4.58, HBA 6, HBD 0, PSA 12.96, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCN(CC)C(=S)SSC(=S)N(CC)CCCCCCCCCCCCCC
InChIKey: DFOZONDQTJHZKP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 661.25, ALogP 13.76, HBA 4, HBD 0, PSA 6.48, QED 0.04
Compound (SMILES): S=C(SSC(=S)N1CCCCCC1)N1CCCCCC1
InChIKey: RVRRUNSLNGORFO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.63, ALogP 4.69, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2c1
InChIKey: SLXBPCDYEKFISP-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): COC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: XCIPOAZOZKLEOW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.34, ALogP 2.62, HBA 8, HBD 2, PSA 127.18, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C
InChIKey: YGMVKOKEKHJHOV-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C1Nc2ccc(-c3ccn[nH]3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: SMOJVTPALLWLKJ-LJQANCHMSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): S=C(SSC(=S)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: JFFREFOLUDXEJZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.8, ALogP 4.57, HBA 6, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): CN(C(=S)SSC(=S)N(C)C1CCCCC1)C1CCCCC1
InChIKey: WLRHCTHRECTLNU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.68, ALogP 5.47, HBA 4, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1
InChIKey: RDQQCSOIXMZZQR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.59, ALogP 5.21, HBA 4, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: JJCZGXFQYQFFDK-NQIIRXRSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.48, ALogP 3.56, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: LHPSWJWBZZXTIV-KNQAVFIVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.51, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): O=c1oc2ccc(F)cc2c(O)c1Cc1c(O)c2cc(F)ccc2oc1=O
InChIKey: YCQSDAJEZMSIRC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.28, ALogP 3.18, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2cccc(F)c2)(C(F)(F)F)O1
InChIKey: KIEMSKALVBHZRU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccccc2F)(C(F)(F)F)O1
InChIKey: VVCOFLHFXDJSKZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C1Nc2ccc(-c3ccon3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: HLGPJMSDOSCOGG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.33, ALogP 4.23, HBA 5, HBD 2, PSA 93.46, QED 0.6
Compound (SMILES): COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
InChIKey: QTENHWTVRQKWRI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate after 30 mins
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.35, ALogP 2.89, HBA 7, HBD 1, PSA 95.59, QED 0.76
Compound (SMILES): CCN(CC)C(=S)SCSC(=S)N(CC)CC
InChIKey: GEKMQLNEANPVFN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.58, ALogP 3.66, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: QLWZPHPMHRLSDU-NLFFAJNJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.53, ALogP 4.45, HBA 4, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIKey: HGIQFGNWXVMLRJ-OFNKIYASSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.54, ALogP 4.34, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
InChIKey: HOYYKLWLSHLEJM-AMGIVPHBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 469.58, ALogP 5.23, HBA 4, HBD 0, PSA 63.68, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccno4)cc3)nc12
InChIKey: QXCLDQKRNIGCLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 304.31, ALogP 2.98, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): Cn1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: NVDWIICXGMDHNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 317.35, ALogP 2.73, HBA 4, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCOCC3)c2cc1OC
InChIKey: AWRSARCJWVGKDP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.82
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MEVMMQQJOXBSAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 1.99, HBA 8, HBD 1, PSA 71.98, QED 0.84
Compound (SMILES): CCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: YMSMSNAIHUSOEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.5, ALogP 3, HBA 7, HBD 1, PSA 62.75, QED 0.8
Compound (SMILES): COc1ccc([C@H]2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: BUIOXJWBULUFSN-GOSISDBHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.47, ALogP 3.08, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: CZGKLRUJJXPRFH-FQEVSTJZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: QJFCUEMVPBWIIV-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 568.05, ALogP 5.28, HBA 5, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIKey: SZUPCMMPLNGIGG-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 586.04, ALogP 5.42, HBA 5, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCCCC3)c2cc1OC
InChIKey: LNWYXRGWPQSWGP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 399.54, ALogP 3.53, HBA 7, HBD 1, PSA 62.75, QED 0.83
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CC3)c2cc1OC
InChIKey: ZNRVIVOOPQPLMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.46, ALogP 2.36, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: XLDKAPYGJVCXCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.45, ALogP 2.22, HBA 7, HBD 1, PSA 62.75, QED 0.89
Compound (SMILES): COc1cc2nc(Cl)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GQUYPDZEIXUJLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 336.82, ALogP 2.81, HBA 6, HBD 1, PSA 59.51, QED 0.87
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(OC(C)C)cc2)cc1
InChIKey: PQGSNDQPFAIROH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.56, ALogP 2.97, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): COCCOc1ccc(C2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1
InChIKey: KASKTMSKBZKXPD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 463.56, ALogP 2.21, HBA 6, HBD 1, PSA 97.41, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnc[nH]4)cc3)nc12
InChIKey: OFNRNSWBCGLJIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 303.32, ALogP 2.72, HBA 3, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cscn4)cc3)nc12
InChIKey: ANHUSSWFZUAVMM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 320.38, ALogP 3.45, HBA 4, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12
InChIKey: SNSYYJLSJTUZMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc12
InChIKey: NFPIZUDTGKCWQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: MXFLBCGBMGMYBP-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GMEYAIPDFNOWDL-JBACZVJFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 570.06, ALogP 5.42, HBA 5, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: CZGKLRUJJXPRFH-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ncc[nH]4)cc3)nc12
InChIKey: TZFGFYOHWMJQCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.32, ALogP 2.72, HBA 3, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnco4)cc3)nc12
InChIKey: FFFUQLICAJOHFJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 304.31, ALogP 2.98, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccn4)cc3)nc12
InChIKey: GTBYWKYWQWSPTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.35, ALogP 3.39, HBA 3, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cccc(F)c3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WFPADHIOZIIZCY-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1n[nH]c2ccccc12
InChIKey: HYPUUYZONBUKFE-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 575.01, ALogP 4.75, HBA 5, HBD 3, PSA 124.62, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: XYENEAVCOBNBAZ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 586.06, ALogP 4.39, HBA 6, HBD 3, PSA 121.1, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: QWLIDAAMKGNHJJ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 602.52, ALogP 4.9, HBA 6, HBD 3, PSA 121.1, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1
InChIKey: KZRXFKDSVZHBFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 600.09, ALogP 5.04, HBA 6, HBD 2, PSA 110.1, QED 0.36
Compound (SMILES): CO[C@H]1C[C@@H](CO[C@H]2CC[C@H](C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
InChIKey: UPEGZTKVOGNGIP-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 616.54, ALogP 5.56, HBA 6, HBD 2, PSA 110.1, QED 0.33
Compound (SMILES): Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: GDBWFGSKUBMGMA-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 604.51, ALogP 5.88, HBA 5, HBD 2, PSA 100.87, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC(C)C)c2cc1OC
InChIKey: BWYAJHPZOGUXHA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.47, ALogP 2.61, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: WIWRUENDUNEESK-RUZDIDTESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.6, ALogP 3.76, HBA 5, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)co1
InChIKey: KSEIQLXWTBSWRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 318.34, ALogP 3.29, HBA 4, HBD 2, PSA 97.8, QED 0.61
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: YTKLAAYEYWFEIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccccc2)s1)C(F)(F)F
InChIKey: HERMOPXAGLIBKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 256.25, ALogP 4.16, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4csc(N)n4)cc3)nc12
InChIKey: WYCHBHLAGKGTGC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 335.39, ALogP 3.03, HBA 5, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): Cc1c(F)cccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: RICKOZMMZWPCGZ-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: DOXOKPQJRJQUKI-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 433.53, ALogP 2.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccccc2)cs1)C(F)(F)F
InChIKey: HOLSXBABCYGHIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.25, ALogP 4.16, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: OHIDCOIXXPTKGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cn5ccccc5n4)cc3)nc12
InChIKey: PFOGOBQDGBABTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 353.39, ALogP 3.64, HBA 4, HBD 2, PSA 89.07, QED 0.52
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4cn5ccc(C(F)(F)F)cc5n4)cc3)nc12
InChIKey: CBUDZRHMZVXEGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 421.38, ALogP 4.66, HBA 4, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: SJVXVMPPDIOWAX-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)CC#N)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: FAPNSGCVSUELJK-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.51, ALogP 2.08, HBA 6, HBD 1, PSA 111.97, QED 0.63
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)CF)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: WQVHBDVXSWFOPB-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.49, ALogP 2.49, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: JVGPJYGJBWGHIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC
InChIKey: TXSZGBMOPCXBTP-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.96, ALogP 4.31, HBA 7, HBD 2, PSA 105.68, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC
InChIKey: JTLHPKSZESHKCP-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.95, ALogP 4.45, HBA 7, HBD 2, PSA 105.68, QED 0.24
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: NBQFGHPQPWAYSW-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 545.56, ALogP 5.3, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: KAWJVPYAZROJRU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 570.06, ALogP 5.23, HBA 5, HBD 2, PSA 100.87, QED 0.39
Compound (SMILES): Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: AUVYSROPCXNISQ-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.05, ALogP 5.36, HBA 5, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2Cl)c2ccccc21
InChIKey: WZBMGAQQSMSQNS-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 584.09, ALogP 5.71, HBA 5, HBD 2, PSA 100.87, QED 0.34
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(=O)(=O)Cc3cccnc3)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: YPEOXOKWIWMQAT-XMMPIXPASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.59, ALogP 3.15, HBA 6, HBD 1, PSA 101.07, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)C(F)(F)F)s1
InChIKey: UNSYIOOOKUSEDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.27, ALogP 4.17, HBA 3, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: HASJMARYCCFZQU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 281.26, ALogP 4.03, HBA 3, HBD 0, PSA 40.86, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)c(F)c2o1
InChIKey: PZAWHTBRRKZOPW-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UEXFNURXWVMPIZ-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 530, ALogP 5.37, HBA 6, HBD 2, PSA 104.9, QED 0.4
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: BFYGIBTZUHDUIM-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 558.05, ALogP 5.08, HBA 4, HBD 2, PSA 99.18, QED 0.49
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: IPNVIQWEQBZHSK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 298.29, ALogP 4.36, HBA 3, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: FNKKDCIVJIDWRX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIKey: DXFINMGOOFFGSP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.26, ALogP 3.86, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): Cc1noc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: BPNJEMFERBFYRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.32, ALogP 2.69, HBA 5, HBD 2, PSA 110.69, QED 0.6
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4nnco4)cc3)nc12
InChIKey: RCTUBJYYTJDPNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 305.3, ALogP 2.38, HBA 5, HBD 2, PSA 110.69, QED 0.6
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: REJKYCCTNXWWDS-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 527.57, ALogP 5.16, HBA 6, HBD 2, PSA 104.9, QED 0.42
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)c(C)c2)cc1
InChIKey: JFTNAHZEOMLTPQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.53, ALogP 2.8, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)C(F)(F)F
InChIKey: YXEWEQZVMXDAJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.24, ALogP 3.56, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccc3nccnc3c2)s1)C(F)(F)F
InChIKey: PHBGFWHJUVWHAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.28, ALogP 4.1, HBA 4, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)nc12
InChIKey: NUXDBAQZZOUHKB-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.02, ALogP 5.67, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)C(F)(F)F
InChIKey: JMQFSSOVURLFTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 4.64, HBA 2, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4n[nH]c(=O)o4)cc3)nc12
InChIKey: WTEFBFCLSKUJIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 321.3, ALogP 1.67, HBA 5, HBD 3, PSA 130.66, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4nnn[nH]4)cc3)nc12
InChIKey: HYLJXBLJEMWWFA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.3, ALogP 1.51, HBA 5, HBD 3, PSA 126.23, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKYDYGNCMALIAV-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 547.99, ALogP 5.51, HBA 6, HBD 2, PSA 104.9, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)N1CCc2ccccc21
InChIKey: RXLWNGYRRWWRFV-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.04, ALogP 5.22, HBA 4, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)OCCO3)s1)C(F)(F)F
InChIKey: MLOHFULPOUAWST-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.28, ALogP 3.93, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(c1cnc(-c2ccccc2)s1)C(F)(F)F
InChIKey: MWJSKWNQAUFITB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 257.24, ALogP 3.56, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4noc(=O)[nH]4)cc3)nc12
InChIKey: HDKPPPCFAUNASD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.3, ALogP 1.67, HBA 5, HBD 3, PSA 130.66, QED 0.53
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1c[nH]c2ccccc12
InChIKey: XGNHXBRBECYIIH-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 556.03, ALogP 5.22, HBA 4, HBD 3, PSA 111.73, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: UTUZWCKWKQRGHD-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 574.07, ALogP 5.34, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1noc2ccccc12
InChIKey: SWMZMFTZYMXGBA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576, ALogP 5.01, HBA 6, HBD 2, PSA 121.97, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (610 to 917 residues ) (unknown origin) expressed in Escherichia coli BL21 using H3(1 to 20)cys as substrate and SAM as cosubstrate by spectrometry based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: KZOJJUVZAJGNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.55, ALogP 2.3, HBA 8, HBD 1, PSA 65.99, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C)cc2)cc1
InChIKey: CFTNVBRVUMZWLO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.5, ALogP 2.49, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C3CC3)cc2)cc1
InChIKey: DGHURJYXAQLSSM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.54, ALogP 3.06, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=c1ccc(-c2ccccc2)cn1O
InChIKey: ISVJDQZSLLHGNB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 187.2, ALogP 1.75, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): Oc1cnc(Cc2ccccc2)nc1O
InChIKey: BPCQUEQQTIZGFF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 1.48, HBA 4, HBD 2, PSA 66.24, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4nsc(=O)[nH]4)cc3)nc12
InChIKey: QEBFEDZTAJTWJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.36, ALogP 2.14, HBA 5, HBD 3, PSA 117.52, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(-c4noc(=S)[nH]4)cc3)nc12
InChIKey: RCROQKUWCBPYHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 337.36, ALogP 3.04, HBA 5, HBD 3, PSA 113.59, QED 0.5
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1nsc2ccccc12
InChIKey: ITHNGRATRHTRJN-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 592.06, ALogP 5.48, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: IZHGEBMDDQJOEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.53, ALogP 1.9, HBA 8, HBD 1, PSA 65.99, QED 0.82