lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2ccc(-c3nc4ccccc4n3C)nc2n(C)c1=O
InChIKey: JQGGHSNULNGIAQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK using poly(Glu,Tyr)4 as substrate assessed as inhibition of [33P]Phosphate incorporation into substrate after 80 mins by scintillation counting
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 321.34, ALogP 1.19, HBA 7, HBD 0, PSA 74.71, QED 0.53
Compound (SMILES): CC(C)CCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIKey: XDLZEYWTUFKVLJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 250.25, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.84
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC(F)F)cc(=O)oc2[nH]1
InChIKey: CXWCPIWRMMMGLD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.21, ALogP 0.76, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCC3CCC3)cc(=O)oc2[nH]1
InChIKey: JDQWWGPAMKFJTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): O=c1[nH]c(=O)c2c(CCCC3CC3)cc(=O)oc2[nH]1
InChIKey: NFKAIVQHKVWFQF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 262.26, ALogP 0.9, HBA 4, HBD 2, PSA 95.93, QED 0.86
Compound (SMILES): CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): C[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@]4(CO4)[C@]1(O)CCc1ccoc1)[C@H]23
InChIKey: TYPXWADRUZBXSO-FHZWTMRJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 2.85, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
InChIKey: QRUJOOQWHBDHME-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 59.02 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.59, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
InChIKey: ILHLGCBMPLPUEJ-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.57, ALogP 5.96, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): CCc1ccc(O[C@H](CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
InChIKey: KEUWMDZMXVQKJB-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 474.6, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 127.94 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): CC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 289.73 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn([C@H](C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 6095.37 nM (pChEMBL 5.210000038146973)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 479.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1
InChIKey: WRGSHXQBWJUKQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 3.41, HBA 6, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: VHDZXMLOJYTMRT-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 399.02 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(C[C@@H](OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCO[C@@H](Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 62.95 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): CCCc1cc(C2CCCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1
InChIKey: IXNIZEHCTFOTJA-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma
Measurement: IC50 = 1059.25 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.54, ALogP 5.45, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1
InChIKey: KGBPLKOPSFDBOX-CJLVFECKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 using EAIYAAPFAKKK as substrate by radiometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.95, ALogP 4.87, HBA 4, HBD 1, PSA 65.79, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)N3CCCNCC3)c2)o1
InChIKey: IRPPYJZDFMMBBV-RCCKNPSSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 using EAIYAAPFAKKK as substrate by radiometric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.92, ALogP 4.53, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of Tel-fused SRC in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q06806
Assay: Inhibition of Tel-fused TIE1 in mouse BA/F3 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit in human Mo7e cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): Cc1ccc2nc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)oc2c1
InChIKey: JUFYXGLEONTECM-KSFASEQNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cccc2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc12
InChIKey: LBKVVYLADFVUQO-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 5.2, HBA 8, HBD 2, PSA 116.76, QED 0.2
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(C[C@H](O)/C=C/[C@H]4CCC(=O)N4CCSc4nc(C(=O)O)cs4)c3)nc2c1
InChIKey: BBHKUNBVRUJLON-KLJHTQCXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 563.7, ALogP 5.51, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4cc(Cl)ccc4o3)c2)n1
InChIKey: GITXCHGAXFCMKG-CNIPWFDFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.09, ALogP 5.55, HBA 8, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)[C@H](C)S[C@@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: MPYMLMWPLLVIIO-UQBPGWFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as recruitment of biotinylated SRC-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.58, ALogP 6.44, HBA 5, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): CCCCn1sc(=O)n(CCCC)c1=O
InChIKey: WXPYTMMRDMUNOR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 230.33, ALogP 1.67, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1
InChIKey: IHLWXZNPOVMUFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution after 10 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 537.43, ALogP 1.73, HBA 10, HBD 8, PSA 238.99, QED 0.13
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3nc4c(c(N)c3cc12)CCCC4
InChIKey: HAYPUYGNEIACAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.36, ALogP 1.94, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: IAMJESJLDAFTKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.51, ALogP 5.14, HBA 4, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: ITMQGDDPFZOVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 2467 nM (pChEMBL 5.610000133514404)
Descriptors: MW 367.48, ALogP 2.87, HBA 7, HBD 0, PSA 62.22, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2
InChIKey: RUTFYETZGMCUGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 3812 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.48, ALogP 4.68, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
InChIKey: KTLWNSMULUTOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.45, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: ZDOSDNJHLYKAPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.95, ALogP 4.73, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: ZTZYCYCBNHVENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.08, HBA 5, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1
InChIKey: QQMNSBRRJCWJNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.67, HBA 4, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: DYFDYWXRTZSUEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.51, ALogP 3.26, HBA 7, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: LDOWCUPEXDHKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 379.53, ALogP 4.47, HBA 5, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: SYVTXPULSBCSAB-CMWTXFCNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: WDJQHANSLSJHNN-XEPWAXDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.73, ALogP 5.4, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccccc12
InChIKey: JRPYXFDLOHIUSR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.71, ALogP 3.99, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Cl)cc12
InChIKey: PHERSJGVHFLHAP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.16, ALogP 4.64, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UGRPNQCFWPYERM-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.61, ALogP 4.75, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WGWOASUEIXPSEV-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.74, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FVBZRBVWVRMHGP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12
InChIKey: PIQQGEFPKANVCP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): N#Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: ZGYIJLHCURUFFT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.72, ALogP 3.86, HBA 4, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(-c3ccccc3)cc12
InChIKey: MBTUCZBOCGASRD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.81, ALogP 5.66, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(OC(F)(F)F)cc12
InChIKey: UWZJKUPJAFEETI-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.71, ALogP 4.89, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIKey: KKYRWGKJFKLPFO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.71, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WLGJZFIPBVNGFY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.73, ALogP 3.57, HBA 4, HBD 2, PSA 84.91, QED 0.53
Compound (SMILES): CNc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FROCFHXNNYAUCE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: UGUWHFKAOKWJIE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.77, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1cc(O)ccc12
InChIKey: XXHMHUZOEHCANX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(=O)[nH]c(-c3ccccc3Cl)nc12
InChIKey: VXUOYQBXMFJHDU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1cccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c12
InChIKey: SODRPCOKJCFNSF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIKey: GLWBITRHFXSHPS-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3457 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.77, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HRJMJHTUAWQALR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.19, ALogP 4.11, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HGIQFKFKNNUPOP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.25, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: PDRYKKBDIUESOF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cc(F)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: LVKVPSJZKQLBMV-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: ZZXFFCMCDXONOF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: URLSXEUWUQRQEM-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: WZTOVDHYAYCPOP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIKey: JBFFDNABQNAJAB-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.64, ALogP 4.76, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): NCc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: UUIYNZNVNQVZOT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.65, ALogP 4.21, HBA 4, HBD 2, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: HGARXRXLHSFNEX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529.82, ALogP 4.97, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(CNC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UJCZXEMKGRZREN-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.79, ALogP 4.59, HBA 5, HBD 3, PSA 82.95, QED 0.39
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: ORPOKTQAISYRIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.82, ALogP 5.57, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIKey: DECHCVMZNFKMLE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2122 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.34, ALogP 4.51, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: XPRWPAHCXZUIPP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.23, ALogP 3.42, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
InChIKey: KZLQFLHBCDGIBH-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 334.17, ALogP 2.64, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.24, ALogP 2.18, HBA 5, HBD 1, PSA 65.37, QED 0.74
Compound (SMILES): CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIKey: SLRQWILFIQMPFZ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3151 nM (pChEMBL 5.5)
Descriptors: MW 391.27, ALogP 2.74, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: UQQRRLPBVIAHKF-QWRGUYRKSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.25, ALogP 2.32, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: QGIFMDZYUIQIRA-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.28, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.71
Compound (SMILES): CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNXYPVWPNANYAO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.25, ALogP 3.32, HBA 4, HBD 1, PSA 62.13, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC(O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: HPHKSCVZUSQYGD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 350.17, ALogP 1.61, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Cl)cc43)c(=O)[nH]2)CC1
InChIKey: QOHJZKISICESGE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.79, ALogP 2.07, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1
InChIKey: NCUSDXPQLMTWTR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.24, ALogP 2.02, HBA 5, HBD 1, PSA 65.37, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(C5CC5)cc43)c(=O)[nH]2)CC1
InChIKey: HEOZBPOPPDUPGK-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 2.29, HBA 5, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIKey: MZXRFYLHTPTREK-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 1.62, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1W5
Assay: Displacement of [125I]CGRP from mouse CGRP receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): OB1OCCc2ccccc21
InChIKey: CKEWCFGVNDVQSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 754.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 147.97
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: NWQGBNZUYPMVQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.44, ALogP 3.6, HBA 5, HBD 1, PSA 84, QED 0.66