lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(c2cccc(CNc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: BLNOQDIJOUQSBO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 5.53, HBA 4, HBD 1, PSA 39.72, QED 0.54
Compound (SMILES): COC1(c2cccc(CNc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: MVOJRCPNRMAZTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.97, ALogP 6.18, HBA 4, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COC1(c2cccc(CNc3cc(Cl)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: ULQIXNNBCPCBFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.97, ALogP 6.18, HBA 4, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COC1(c2cccc(CNc3cc(C)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: NGGVYDTUHQDIHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.55, ALogP 5.84, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIKey: FHXVUPSSYZRGCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.52, ALogP 5.44, HBA 6, HBD 1, PSA 82.86, QED 0.35
Compound (SMILES): COC1(c2cccc(COc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: LMFJAGUTULBTEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 5.5, HBA 4, HBD 0, PSA 36.92, QED 0.5
Compound (SMILES): COC1(c2cccc(COc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: KMKLLICJOBGWGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.95, ALogP 6.15, HBA 4, HBD 0, PSA 36.92, QED 0.42
Compound (SMILES): COC1(c2cccc(COc3ccc(Br)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: ZNOFUECSUAGUDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.4, ALogP 6.26, HBA 4, HBD 0, PSA 36.92, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(OCc2cccc(C3(OC)CCOCC3)c2)c(OCc2ccccc2)c1
InChIKey: JFDYMAYITSPEBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 476.57, ALogP 5.67, HBA 6, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BVTIKDNYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: SIAQPNFTQQNHGO-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 623.72, ALogP 7.16, HBA 6, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-UTFOIKDDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BXMZVQRASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-AIMSQHAUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-QTKNLHBISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 2189 nM (pChEMBL 5.659999847412109)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BHYWQNONSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: INVNRAVTMAIQQG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.23, ALogP 3.88, HBA 4, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)(C(C)C)C1
InChIKey: ZPJKYOQTIHPCQE-KSIGZPJPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.66, ALogP 2.82, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)(C(C)C)C1
InChIKey: DLOIQUSEKDKVKN-DGRUKKKHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 461.65, ALogP 2.58, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)(C(C)C)C1
InChIKey: QFTRVVCDRGZICU-NZZUQWMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.63, ALogP 2.7, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: TYLVBPUBYJRUFS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cell membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 110.51, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: GZAXKIGCUFYHJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cell membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.62, ALogP 4.64, HBA 5, HBD 1, PSA 79.61, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JSACRWFTEDWZRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cell membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1Cl
InChIKey: JLTOBJCKUQTVPT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP1 receptor expressed in HEK293 cell membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.91, ALogP 3.74, HBA 5, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccncc1
InChIKey: JKCKPMGEHGPOCG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.28, ALogP 2.37, HBA 4, HBD 0, PSA 58.7, QED 0.83
Compound (SMILES): c1ccc(C2=NNC(c3ccccc3)C2)cc1
InChIKey: VJFQJTFADLQQNS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.29, ALogP 3.13, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: inhibition of FLT3
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
InChIKey: JMEKYOKPXWRIOH-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)c1
InChIKey: QKZUZKFRGGGEJU-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C(N)=O)c2)c1
InChIKey: ZXLHZEMMIDHLKG-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2cccc(C#N)c2)c1
InChIKey: DQKIRFNTQNEIDG-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): COC(=O)c1cccc(-c2cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)c3ccc(C#N)cc3)ccc2C(=O)NCc2ccccc2)c1
InChIKey: AKMDSUDHFOQJNI-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)Cc2ccc(C(C)(C)C)cc2)nc1
InChIKey: XNJZKWRGHNXPBD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Binding affinity to Cav3.3 alpha1i
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.44, ALogP 3.81, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant T-type calcium channel Cav3.2 (unknown origin) expressed in HEK293 cells assessed as inhibition of CaCl2-induced calcium influx preincubated for 3 mins prior CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Antagonist activity at Cav3.3 alpha1i expressed in HEK293 cells at -100 mV by standard voltage-clamp electrophysiology assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1
InChIKey: WZVLQVVHYKFKAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.42, ALogP 1.44, HBA 9, HBD 1, PSA 106.18, QED 0.73
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: YBXVFQLCJDOUAC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.59, ALogP 4.73, HBA 6, HBD 2, PSA 101.05, QED 0.48
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1
InChIKey: ILZODEOZEIRDNY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 438.62, ALogP 4.98, HBA 6, HBD 2, PSA 101.05, QED 0.43
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CO)s2)cc1
InChIKey: ZYXCDTSHWOVFEL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 440.59, ALogP 3.91, HBA 7, HBD 3, PSA 121.28, QED 0.41
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: OTPUUDOLWVWUGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.4, ALogP 2.68, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: UDKVFORBGGGOMV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.46, ALogP 3.46, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ZISGLPZPXXKGCW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 353.51, ALogP 4.24, HBA 5, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YBCPOZWSAZPCTA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 437.68, ALogP 6.58, HBA 5, HBD 1, PSA 71.95, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: MNVDAFJFJFZUBV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.73, ALogP 7.36, HBA 5, HBD 1, PSA 71.95, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: TXDRYRHMHZAZRM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 493.78, ALogP 8.14, HBA 5, HBD 1, PSA 71.95, QED 0.19
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: ZOTPGNNXVONELT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.65, ALogP 6.11, HBA 5, HBD 1, PSA 71.95, QED 0.37
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1
InChIKey: NQJAMQWCJPPKIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.68, ALogP 6.36, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: URMLPGTYFKOPTD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.73, ALogP 7.1, HBA 5, HBD 1, PSA 71.95, QED 0.3
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1
InChIKey: SUNRTAGYXNHFIQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.66, ALogP 5.43, HBA 6, HBD 2, PSA 109.25, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
InChIKey: AXOLRCIOEXAHNJ-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.71, ALogP 5.91, HBA 7, HBD 1, PSA 98.25, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C(=O)OCC)s2)cc1
InChIKey: XQAPZSCMYFOATG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 481.68, ALogP 5.98, HBA 7, HBD 1, PSA 98.25, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FLHFDHASGBHRBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.7, ALogP 4.45, HBA 7, HBD 2, PSA 132.11, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC
InChIKey: GJZGRYXGQBWBEB-AVMFAVRISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.73, ALogP 4.63, HBA 9, HBD 5, PSA 155.14, QED 0.08
Compound (SMILES): COc1cc2c(c(O)c1C)C(=O)CC(c1ccccc1)O2
InChIKey: MJPLGHSVCRZIQU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.31, ALogP 3.42, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1cc(OC)c2c(c1C)OC(c1ccccc1)CC2=O
InChIKey: RIEGMKITKZWJHR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.76, QED 0.87
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1C
InChIKey: LDGCKWYSZUGWHS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](O)C[C@H](c1ccccc1)O4
InChIKey: CAPJLGPKGOVWIU-YIYLECCTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 614.65, ALogP 5.37, HBA 10, HBD 1, PSA 111.14, QED 0.37
Compound (SMILES): COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
InChIKey: AOIFTQSYQCTSIR-ZWXIBEELSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 628.67, ALogP 6.02, HBA 10, HBD 0, PSA 100.14, QED 0.29
Compound (SMILES): COc1c2c(c3c(c1OC)[C@@]1(OC)C4=C(C(=O)[C@H](OC)[C@@]1(OC)O3)[C@H](OC)C[C@@H](c1ccccc1)O4)[C@H](O)C[C@@H](c1ccccc1)O2
InChIKey: XIIREHQYOZVJHT-BYJBFDSNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 646.69, ALogP 4.87, HBA 11, HBD 1, PSA 120.37, QED 0.36
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2)c1O
InChIKey: LNMLSTKZEMYYHR-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 347.16, ALogP 3.75, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1O
InChIKey: YMNXSYYXRNDTQM-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2F)c1O
InChIKey: FDWILVGSVZPDAZ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 365.15, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2)c1O
InChIKey: HVTFWVLLKOKUPD-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: IJHQQPXOILOVAP-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 381.61, ALogP 4.4, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1O
InChIKey: NLSDWOOWOBCRKL-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 426.06, ALogP 4.51, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(I)cc2)c1O
InChIKey: XBBGUPFPQVKWMP-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.06, ALogP 4.35, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: RUVUCLFDCSPDPZ-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: CFYFEWJALFHPBL-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1OC
InChIKey: JOIPWDYKSYMZGM-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 407.22, ALogP 3.77, HBA 5, HBD 2, PSA 93.06, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-FBOVWTABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-AGOVHYEISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-JRSPOBCWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEIBXMZRLHAMLO-LANMVBEMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1506.74
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSCC(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H](CCCNC(=N)N)NC1=O
InChIKey: DPRUDGOHUWTPRM-KELWCDABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 814.97, ALogP -0.43, HBA 9, HBD 10, PSA 286.17, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-KAILQHMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-CNEXOMJLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-FHILOCCJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1635.93
Compound (SMILES): O=C1c2ccccc2C(O)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIKey: CKAWKYGABRWDPY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 399.88, ALogP 5.34, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/c2ccc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: HOIXQCWFLSNDGX-LDXYLVKNSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of Cyclophilin 40 PPIase activity
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1652.05
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4cc(Br)ccc43)[C@@H](C)C2)CC1
InChIKey: QMJHLHFALIYCPJ-VEXWJQHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.52, ALogP 4.54, HBA 5, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C3CCc4cc(C(F)(F)F)ccc43)[C@@H](C)C2)CC1
InChIKey: SARHRNVKZXZFIW-VEXWJQHLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.62, ALogP 4.8, HBA 5, HBD 0, PSA 52.57, QED 0.59
Compound (SMILES): CO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: NLPKHHZDESNXNS-GJECAEJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 545.65, ALogP 4.43, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3ccncc3)[nH]2)c1
InChIKey: UCXDNZBSWBLCCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.38, ALogP 4.56, HBA 5, HBD 2, PSA 79.38, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3cn[nH]c3)[nH]2)c1
InChIKey: DDNYJQBAUGAKMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.35, ALogP 3.89, HBA 5, HBD 3, PSA 95.17, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3ccncc3)o2)c1
InChIKey: GZZWXCUEDHUIRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.36, ALogP 4.82, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): c1cnc(NCc2ccncc2)c(-c2nnc(-c3ccc4c(c3)OCO4)[nH]2)c1
InChIKey: ABGLJSGHTCBIRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.39, ALogP 3.27, HBA 7, HBD 2, PSA 97.84, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(-c3cccnc3NCC3COCCO3)[nH]2)cc1
InChIKey: VPHZTEPWKIHNDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 1.76, HBA 8, HBD 2, PSA 119.09, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIKey: KPBNGPMEKAVOEK-SGNGHUOJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: ELISA Assay: Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 431.92, ALogP 4.9, HBA 3, HBD 1, PSA 49.77, QED 0.58