lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-BXKMTCNYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor-10a (unknown origin) by chromogenic substrate assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.71
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CO2)c(C)c1
InChIKey: CKSFJYPXTIDFPS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.61, ALogP 6.18, HBA 4, HBD 0, PSA 48.06, QED 0.42
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CO2)c(C)c1
InChIKey: MGVBOKKNQJSBRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.68
Compound (SMILES): CC[Si](CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-LVXARBLLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.71
Compound (SMILES): CC[Si](CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-HFZDXXHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 474.71
Compound (SMILES): CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-RLWLMLJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.71
Compound (SMILES): CC[Si](CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: ZKTRDVDQKZGLSJ-QFQXNSOFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell growth after 3 days
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.71
Compound (SMILES): CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: WXPSNDDIOZWKTH-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.64
Compound (SMILES): CC[Si](CC)(c1ccc(NC[C@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: FFSVQDBMTFYZIA-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.71
Compound (SMILES): CC[Si](CC)(c1ccc(NC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: FFSVQDBMTFYZIA-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.71
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: XRFCYQRGFVMHRQ-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.7
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): N#Cc1ccc(C2CCN(C(=S)[S-])CC2)cc1.[Na+]
InChIKey: QBXNASWZYJZPOT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 262.4, ALogP 2.95, HBA 2, HBD 1, PSA 27.03, QED 0.62
Compound (SMILES): S=C([S-])NCCN(CCNC(=S)[S-])CNC(=S)[S-].[K+].[K+].[K+]
InChIKey: WBYHHFUVSQHWAP-UHFFFAOYSA-K
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 360.65, ALogP 0.66, HBA 4, HBD 6, PSA 39.33, QED 0.22
Compound (SMILES): CCN(CC)CC.S=C(S)Nc1cccs1
InChIKey: HZCBXHIVZCSMSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 175.3, ALogP 2.37, HBA 2, HBD 2, PSA 12.03, QED 0.5
Compound (SMILES): NCCCn1ccnc1.S=C(S)NCCCn1ccnc1
InChIKey: RRZFGRRUEJHHRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2, isoform A (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9VTU8
Assay: Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.5
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MHNXYKUQICQQIS-IOWSJCHKSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 559.75, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): C#CCNC1=CC(=O)c2ccccc2C1=O
InChIKey: JIXRCIGVUDEMSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 211.22, ALogP 1.17, HBA 3, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIKey: STDAINOKDCYMJU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIKey: FHVDRAFVNIIKJE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1
InChIKey: LCWVAFQEJICPNS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 502.07, ALogP 4.45, HBA 7, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OCc4ccccc4)CC3)nn2)cc1
InChIKey: QJOGNPMHDHVFKE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.65, ALogP 4.11, HBA 7, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): COc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OCc4ccccc4)CC3)nn2)cc1
InChIKey: OLQGIKMRQSQWTD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 497.65, ALogP 3.81, HBA 8, HBD 0, PSA 72.72, QED 0.46
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1
InChIKey: BDMHLSSYYVVXDX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 536.51, ALogP 5.11, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): COc1cc(Cn2cc(CSC(=S)N3CCN(C(=O)OCc4ccccc4)CC3)nn2)cc(OC)c1OC
InChIKey: JYLLGHPSKPHPQN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 557.7, ALogP 3.82, HBA 10, HBD 0, PSA 91.18, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)CC1
InChIKey: SKTQPWRVCXVYFP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 517.63, ALogP 3.21, HBA 10, HBD 1, PSA 113.93, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIKey: GOAZYFBRDOJSKV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant LSD2 (22 to 822 aa) (unknown origin) expressed in Escherichia coli BL21(DE) by fluorescence assay
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 451.59, ALogP 3.54, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIKey: NQHOGTBAFSEUAZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 451.59, ALogP 3.54, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1
InChIKey: WMWXVNAFOVFWIQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.05, ALogP 4.05, HBA 7, HBD 0, PSA 63.49, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1
InChIKey: BKEBLAGWTLOSMB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 468.05, ALogP 4.05, HBA 7, HBD 0, PSA 63.49, QED 0.63
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIKey: IVYXCBVBLKBRMT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.63, ALogP 3.71, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): COc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIKey: IVGJIBAVOFTOOK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 463.63, ALogP 3.41, HBA 8, HBD 0, PSA 72.72, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CC1
InChIKey: WMEPJTXABHACNX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 502.49, ALogP 4.7, HBA 7, HBD 0, PSA 63.49, QED 0.56
Compound (SMILES): COc1cc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc(OC)c1OC
InChIKey: LVJQETDIDVIADM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 523.68, ALogP 3.42, HBA 10, HBD 0, PSA 91.18, QED 0.5
Compound (SMILES): Fc1ccccc1Cn1cc(CSC(=S)N2CCNCC2)nn1
InChIKey: RKACEOMCMBPQRK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.48, ALogP 1.89, HBA 6, HBD 1, PSA 45.98, QED 0.85
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc4ccccc34)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: WYTASTHOTRYDOG-ZGSMWJSFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 695.77, ALogP 6.2, HBA 11, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cc4ccccc4s3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: ORVTZUVGBLXPOB-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 701.79, ALogP 6.26, HBA 12, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: WIYPRMUSDJLXEC-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HBSJDWOXHMSOQS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(F)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: ZUQDNOHGPAJTCX-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 663.7, ALogP 5.19, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: JJTKTRDEEWKAQK-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): Cc1ccn2c(-c3ccnc(N)n3)c(C)nc2c1
InChIKey: OQODWFCIKXTEHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 239.28, ALogP 1.99, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): Cc1nc2c(C)cccn2c1-c1ccnc(N)n1
InChIKey: BBJJFEJAWODXKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 239.28, ALogP 1.99, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): Cc1cnc(N)nc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: FUCPMKHBTXEECS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.71, ALogP 3.17, HBA 3, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Cc1cnc(N)nc1-c1c(C)[nH]c2ccc(Cl)cc12
InChIKey: QUDPEBZBYZAXAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.74, ALogP 3.48, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(Cl)cc13)CCC2
InChIKey: MPCWJOHKKJQZGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.75, ALogP 3.35, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): Nc1ncc2c(n1)-c1c[nH]c3ccc(Cl)c(c13)CC2
InChIKey: KDCPKQOINQYLLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 270.72, ALogP 2.96, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(Cl)cc13)CC2
InChIKey: KAQABGOWPUBBDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.72, ALogP 2.96, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(Cl)cc13)CCCC2
InChIKey: ORNNWYLUVGSWRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 298.78, ALogP 3.74, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(Br)cc13)CCC2
InChIKey: MEOWHQIIZUZBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 processing to NFkappaB2 preincubated for 30 mins before LTalpha/beta2 stimulation measured after 5 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.2, ALogP 3.46, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4cccnc4)cc13)CCC2
InChIKey: KGWLVKNFRZSVOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.41, ALogP 3.49, HBA 4, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: LACRCQMHQSWGOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.42, ALogP 2.83, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 processing to NFkappaB2 preincubated for 30 mins before LTalpha/beta2 stimulation measured after 5 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): CC(O)c1ccc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CCC4)cc1
InChIKey: OAKIUVMSKQRXES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.46, ALogP 4.42, HBA 4, HBD 3, PSA 87.82, QED 0.49
Compound (SMILES): CC(O)c1ccc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CCC4)s1
InChIKey: GCMZPZNYQDSUCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.49, ALogP 4.48, HBA 5, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1
InChIKey: HLCLCIHQZZSHDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 processing to NFkappaB2 preincubated for 30 mins before LTalpha/beta2 stimulation measured after 5 hrs
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.7, ALogP 2.34, HBA 5, HBD 1, PSA 69.1, QED 0.73
Compound (SMILES): Nc1nccc(-c2cnc3ccc(Br)cn23)n1
InChIKey: UHAFNPLAPJMTJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 290.12, ALogP 2.14, HBA 5, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): Cc1nc2ccc(Cl)cc2n1-c1ccnc(N)n1
InChIKey: BTYXSUTUSCDGLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.7, ALogP 2.36, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Nc1nccc(-n2cnc3ccc(Cl)cc32)n1
InChIKey: LLWANZCUOVPKDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 245.67, ALogP 2.05, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): COc1cccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3)CC2)c1
InChIKey: KZLPRWDZAHCVSA-GOSISDBHSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.43, ALogP 2.4, HBA 5, HBD 1, PSA 45.17, QED 0.82
Compound (SMILES): O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: GKKDDZFHJAKNQY-LJQANCHMSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LLVALEUPUXIQNY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: POYZVUMNAYLQAL-MRXNPFEDSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G calcium channel in human HEK293 cells by whole-cell patch-clamp method
Measurement: IC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 396.87, ALogP 3.18, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DBIRJENRFAMYEC-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.44, ALogP 3.28, HBA 5, HBD 1, PSA 45.17, QED 0.76
Compound (SMILES): O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZBFPUQHQISPHIK-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.33, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UVSWZWUMODMVRM-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.33, ALogP 3.55, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: VUWRTTSLNQNZQS-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.32, ALogP 3.69, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: WROPECRXSBAIGL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.45, ALogP 6.71, HBA 3, HBD 1, PSA 62.82, QED 0.29
Compound (SMILES): OC(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: ZBFFRSOBUFXEKD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat H42E cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.48, ALogP 6.91, HBA 3, HBD 2, PSA 58.14, QED 0.28
Compound (SMILES): O=C(NCc1nccs1)c1cccc(-c2nc3cc(Oc4ccccc4C(F)(F)F)ccc3[nH]2)c1
InChIKey: WFBRHZQKMKOHGX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.5, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1cccc(-c2nc3cc(Oc4ccccc4C(F)(F)F)ccc3[nH]2)c1
InChIKey: XRVZEKWPDAOGQP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.96, ALogP 7.69, HBA 4, HBD 2, PSA 67.01, QED 0.24
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: ONAJXVCYMGATIT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat H42E cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.95, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: RWXHNRBFFHRSLQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 494.4, ALogP 7.32, HBA 4, HBD 2, PSA 67.01, QED 0.26
Compound (SMILES): O=C(NCCC1CC1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: HLTZCMCWHWUHJJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 431.92, ALogP 6.21, HBA 3, HBD 2, PSA 67.01, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: DHNZHCARDAQLDB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.94, ALogP 6.45, HBA 3, HBD 2, PSA 67.01, QED 0.35
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: JGJAWQWWGRTAPM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 494.5, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: KNSIPACIJBKWPJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.96, ALogP 7.69, HBA 4, HBD 2, PSA 67.01, QED 0.24
Compound (SMILES): O=C(NCCC1CC1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: QJYRUHGEPGJHON-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 465.48, ALogP 6.57, HBA 3, HBD 2, PSA 67.01, QED 0.32
Compound (SMILES): CC(C)CCNC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: QIOQDQCQWKGBIV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.49, ALogP 6.82, HBA 3, HBD 2, PSA 67.01, QED 0.31
Compound (SMILES): CNC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: PERQSZLJZDKEKN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.38, ALogP 5.4, HBA 3, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: IYHMWINMQKBNDE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.39, ALogP 6.22, HBA 4, HBD 1, PSA 64.21, QED 0.39
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: LSUXZPQVBDKNAL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.54, ALogP 7.4, HBA 3, HBD 2, PSA 67.01, QED 0.21
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: KGOWKWHCNZUWNN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat H42E cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 506.51, ALogP 5.87, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: QZAWZZYVOJRGOB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat H42E cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 539.97, ALogP 7.12, HBA 4, HBD 2, PSA 74.85, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: JVBNVHPCCPHRQC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.5, ALogP 6.26, HBA 3, HBD 2, PSA 74.85, QED 0.31
Compound (SMILES): O=C(Nc1nccs1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: UBGCZBUYUGFXQT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.48, ALogP 6.19, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): O=C(NCc1cccs1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: PDTCYJQLLREKJP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 505.52, ALogP 6.47, HBA 4, HBD 2, PSA 74.85, QED 0.26
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc2[nH]c(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nc2c1
InChIKey: MWCGRUFYUVJKFO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 513.55, ALogP 4.79, HBA 5, HBD 2, PSA 81.33, QED 0.4
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CC2=C(C1)CN(c1ccc(OCc3ccccc3)nn1)C2
InChIKey: TZJDTWRLZBZOTG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 8.48 nM (pChEMBL 8.069999694824219)
Descriptors: MW 466.46, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: DYGCSVJUSRRMNV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.51, ALogP 4.63, HBA 4, HBD 1, PSA 65.54, QED 0.56
Compound (SMILES): O=C(NCc1cccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: KGAMDVVNVAIJKQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.51, ALogP 6.01, HBA 4, HBD 2, PSA 67.01, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: MZTHUIKIAQADHQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.48, ALogP 5.95, HBA 3, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: JZKCJZZEDPSQCQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 487.48, ALogP 6.97, HBA 3, HBD 2, PSA 67.01, QED 0.27
Compound (SMILES): CCn1c(COCc2ccccc2)nc2cc(C(=O)NCCc3ccc(O)cc3)ccc21
InChIKey: PKHFTPSCRWMCGY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.52, ALogP 4.45, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: UWXWARYVBOKYOM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 459.96, ALogP 6.67, HBA 4, HBD 2, PSA 67.01, QED 0.3
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: FSRWIHXWWVKOLD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.5, ALogP 5.41, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): O=C(NCC1CC1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: DXYMBNPGMKIOIG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 383.45, ALogP 5.16, HBA 3, HBD 2, PSA 67.01, QED 0.48