lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(F)cc2)c1)c1c[nH]cn1
InChIKey: LOFFEKCUNLMSQZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(Cl)cc2)c1)c1c[nH]cn1
InChIKey: NKGXIBYLFKGGQB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccc2)cc1)c1c[nH]cn1
InChIKey: ZXKRGWHSNSRDIS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: OYDIXDAQFNMWOW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(F)cc2)cc1)c1c[nH]cn1
InChIKey: FRDLFNZPCFFPFV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(Cl)cc2)cc1)c1c[nH]cn1
InChIKey: SVOSCUAPCVQCPN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: MDJDLHSQYRTGNB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: CFCJVXMNOZCNMK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: IPNCNQRVJPVKSD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.49, ALogP 2.88, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CNC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: FDFWKYDHOYTJRK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.45, ALogP 3.72, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccn2)cc1)c1c[nH]cn1
InChIKey: KPCAQRVDZSQEMF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.37, ALogP 3.36, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(C)(O)c3c[nH]cn3)cc2)c1
InChIKey: ZKDHBAXMHDLJPU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 321.38, ALogP 3.29, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCC(O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C3CC3)cc2)c1
InChIKey: WAXZAJPOBWYNFU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 347.42, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)c3c[nH]cn3)cc2)c1
InChIKey: YKJRYOUVLGHMHB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 307.35, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-NRFANRHFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-OAQYLSRUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC[C@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC[C@@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human 17,20 lyase activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-KBAYOESNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3CO[C@H]2CN(C(=O)OC(C)C)C3)c1C
InChIKey: CUSGJPDCMHXABC-SZMVWBNQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.46, ALogP 2.9, HBA 8, HBD 0, PSA 95.9, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1237.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DQAHTOGPWKESEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.97, ALogP 4.05, HBA 4, HBD 2, PSA 82.27, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: SVNKYELSAOAWPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.42, ALogP 4.16, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PRXSJOIEHROIED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.52, ALogP 3.31, HBA 6, HBD 2, PSA 125.41, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XLGMFHHPUVDLQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460, ALogP 4.44, HBA 4, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: DRBRRJMHVFQSGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.45, ALogP 4.55, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: BAWOOMZYWPDRIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.55, ALogP 3.7, HBA 6, HBD 2, PSA 125.41, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YPIUHVHEJAWBSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 461.97, ALogP 3.29, HBA 5, HBD 2, PSA 91.5, QED 0.61
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: IWACPMPTESNBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.42, ALogP 3.4, HBA 5, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: CJEZVSMISZHZPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.52, ALogP 2.55, HBA 7, HBD 2, PSA 134.64, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: MRLOZCSRZCFVID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.96, ALogP 3.43, HBA 5, HBD 2, PSA 91.5, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: GKFAGGGLMOZPIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.96, ALogP 5.2, HBA 3, HBD 2, PSA 79.03, QED 0.44
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: JPCKHEPAIUGOPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.41, ALogP 5.31, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: NIVASVQLFPNGLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.52, ALogP 4.46, HBA 5, HBD 2, PSA 122.17, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: OSEJQKRMCRXNGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HCHWEIKWIMESSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460, ALogP 4.1, HBA 4, HBD 2, PSA 82.27, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: UOCCGDIKJCMXJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.45, ALogP 4.21, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PFRJQTJGGPDBBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.55, ALogP 3.35, HBA 6, HBD 2, PSA 125.41, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RXTIGNVTYIJYQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.99, ALogP 4.24, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RSMDWRBHFSCRLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 476, ALogP 3.33, HBA 5, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRSXMNIQIWUHTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.45, ALogP 3.44, HBA 5, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: IRKMFAYFJNDDOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.55, ALogP 2.59, HBA 7, HBD 2, PSA 134.64, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: FRSMLZNFUCDNPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.99, ALogP 3.47, HBA 5, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: PSJAXWANWSDNBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.99, ALogP 5.24, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: XGSPOMGPMJAGAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 511.44, ALogP 5.35, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: HCYAKUPQJAVYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.54, ALogP 4.5, HBA 5, HBD 2, PSA 122.17, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: VPIPMVMIKZKSSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.97, ALogP 4.5, HBA 4, HBD 2, PSA 83.96, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PQYRXENYFNNRKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 466.52, ALogP 3.76, HBA 6, HBD 2, PSA 127.1, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: DZAUZGQGZFBFOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.96, ALogP 4.64, HBA 4, HBD 2, PSA 83.96, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: POFQMVBGPLUTLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 482.99, ALogP 5.08, HBA 4, HBD 2, PSA 88.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: QGKHITXMFVWSAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 527.44, ALogP 5.19, HBA 4, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIKey: NLNVQIRPUYBKLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.57, ALogP 3.94, HBA 5, HBD 3, PSA 119.11, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: SNQCXPUFKABVNR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.7, ALogP 4.39, HBA 5, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIKey: YWSQVXZPIBFORJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.65, ALogP 4.14, HBA 5, HBD 3, PSA 119.11, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(Cl)cc3)cc2-c2ccccc2)cc1
InChIKey: JZURNDJEQHFENW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.02, ALogP 4.59, HBA 5, HBD 3, PSA 119.11, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: CSEPEVFNTFMBAE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 543.57, ALogP 4.96, HBA 5, HBD 3, PSA 119.11, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: QSSFQCIDYRJNEF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 559.57, ALogP 4.84, HBA 6, HBD 3, PSA 128.34, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: BEOYZUSHFBUFIB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.66, ALogP 4.71, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)NC3CCCCCC3)cc2-c2ccccc2)cc1
InChIKey: BDZYAHFPSUZYRG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.61, ALogP 4.46, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1
InChIKey: XDQFITMNLDASHJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.53, ALogP 4.26, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: IAJSBABEUHDARJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.53, ALogP 5.16, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: GBRFBXBSJSEFIR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.53, ALogP 5.28, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: OBYAQBHBZOVQED-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.53, ALogP 5.28, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: IPBAGVOSINAMJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 515.52, ALogP 4.53, HBA 5, HBD 3, PSA 119.11, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HNQVOJXAYMEWDC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.54, ALogP 4.91, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: ZZOVZYIULUZEHF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.49, ALogP 4.85, HBA 5, HBD 3, PSA 119.11, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: UUGVSHPGHRTCIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.54, ALogP 4.57, HBA 5, HBD 3, PSA 119.11, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: RTBLKQRJBQTBLS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 543.57, ALogP 4.96, HBA 5, HBD 3, PSA 119.11, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIKey: MVYYWMHXUMHPJR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.58, ALogP 5.72, HBA 5, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KPZWJSMDQMZGAZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.6, ALogP 5.27, HBA 5, HBD 3, PSA 119.11, QED 0.26
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: TWFZIOFRMSSAER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 559.74, ALogP 6.19, HBA 5, HBD 3, PSA 119.11, QED 0.2
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: VUEZMPSIZZGUAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 493.54, ALogP 4.33, HBA 6, HBD 2, PSA 131.4, QED 0.21
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: NJEZYJRDECMCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.98, ALogP 5.22, HBA 4, HBD 2, PSA 88.26, QED 0.34
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
InChIKey: OIFZDLBPIABAJR-YCHSXSCJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 7.4 after 10 mins by fluorometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.62, ALogP 0.76, HBA 11, HBD 6, PSA 162.35, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: RQTSEHDYNZPYGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIKey: FNEMCFNNNVKRNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: LICHQSKCILPIJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.41, ALogP 4.04, HBA 5, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIKey: HZORWPBVRGDLJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.44, ALogP 4.05, HBA 6, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: AYERKGWULZQYMW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 370.41, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): CN(C)CCCn1cc(NC(=O)Nc2nccc(-c3ccccc3)n2)c2ccccc21
InChIKey: HHPKECHVRQHCMB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of PKA activity using neurogranin as a substrate in presence of 50 uM ATP by mass spectrometry
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 414.51, ALogP 4.69, HBA 5, HBD 2, PSA 75.08, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: ZSGPHLSZCUTUHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 5.11, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: CSVAYJICHSGDHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 4.98, HBA 6, HBD 1, PSA 96.49, QED 0.41
Compound (SMILES): COc1ccnc2ccc(-c3cn(CC(=O)Nc4ccccc4)nc3-c3cccc(C)n3)cc12
InChIKey: LNUASTFNUJTEQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 5.12, HBA 6, HBD 1, PSA 81.93, QED 0.39
Compound (SMILES): COc1ccnc2ccc(-c3cn(CC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12
InChIKey: AFVKISLMRSPHQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 4.99, HBA 7, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: INACEQVBTOQUCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 4.21, HBA 6, HBD 2, PSA 115.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2ccccc2)n1
InChIKey: AWHUTILDYNQNBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 5.11, HBA 5, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1
InChIKey: FOZLNQNDWJTLKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 4.98, HBA 6, HBD 1, PSA 96.49, QED 0.41
Compound (SMILES): COc1ccnc2ccc(-c3cnn(CC(=O)Nc4ccccc4)c3-c3cccc(C)n3)cc12
InChIKey: IJIPBYSVWMXNOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 5.12, HBA 6, HBD 1, PSA 81.93, QED 0.39
Compound (SMILES): COc1ccnc2ccc(-c3cnn(CC(=O)Nc4cccc(C#N)c4)c3-c3cccc(C)n3)cc12
InChIKey: BPGJDZZHZAKPNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 4.99, HBA 7, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2CC(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: ZNZRPXONZHXWML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 4.21, HBA 6, HBD 2, PSA 115.79, QED 0.39
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: GUKOPIGVRWRYRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.52, ALogP 5.5, HBA 5, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: HAZZWEMAAUOOHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.53, ALogP 5.37, HBA 6, HBD 1, PSA 96.49, QED 0.37
Compound (SMILES): COc1ccnc2ccc(-c3cn(CCC(=O)Nc4cccc(C#N)c4)nc3-c3cccc(C)n3)cc12
InChIKey: QLHVISYIGKENNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 5.38, HBA 7, HBD 1, PSA 105.72, QED 0.33
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIKey: SCJCWFVWRBXJNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.56, ALogP 5.91, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: GIBBPQYEWNGIBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 5.78, HBA 6, HBD 1, PSA 79.42, QED 0.34