lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCCC1
InChIKey: HLWLRCRKQGQDSK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.47, ALogP 4.33, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Sc2cccc(N)c2C#N)c1
InChIKey: XJAXKMGTBCHILP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.36, ALogP 3.91, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1c[nH]c(=O)n(CCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: DYZCPAWLFLCJHL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 458.46, ALogP 2.53, HBA 6, HBD 1, PSA 70.57, QED 0.49
Compound (SMILES): Cc1n[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: IGRIBIYYAXAWCQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 427.43, ALogP 1.39, HBA 7, HBD 1, PSA 83.46, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: RSMDWTVKHVTHAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.55, ALogP 5.64, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCNC(=O)OCc4ccccc4)cc3)[nH]c2n(CCC)c1=S.O=C(O)C(F)(F)F
InChIKey: NDOQFKORPYSBNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 706.87, ALogP 3.78, HBA 11, HBD 5, PSA 187.39, QED 0.07
Compound (SMILES): Sc1nccn1CCc1ccsc1
InChIKey: XEFNMHVODMEGBW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 210.33, ALogP 2.48, HBA 4, HBD 1, PSA 17.82, QED 0.77
Compound (SMILES): Sc1nccn1CCCc1cccs1
InChIKey: SXRYMLSOBUMJCV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 224.35, ALogP 2.87, HBA 4, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)C1(NC(=O)c2cccc(OC)c2C)CCCCCC1
InChIKey: CUMWNRSETVZVNT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.5, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCCC2)c1C
InChIKey: CBHFZMWINDELST-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 393.53, ALogP 5.33, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCCCCc2ccccc2)n1
InChIKey: XIXMLKWLUSODGK-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.4, ALogP 3.77, HBA 7, HBD 3, PSA 113.49, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIKey: RHLVQCYCENTGQZ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.72, ALogP 2.79, HBA 7, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: GYUIZHLTJIPAIQ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 669.73, ALogP 1.73, HBA 8, HBD 7, PSA 245.53, QED 0.08
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OFEGIUHAMIWNEU-NQCNTLBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 669.69, ALogP 0.87, HBA 8, HBD 7, PSA 262.6, QED 0.09
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCC2)c1C
InChIKey: PZYWGXPZWGPWHS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.45, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(CCCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: RDSSFJPVRUMCRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.46, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cccnc1
InChIKey: IOOIMSPQBSMDHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccco3)[nH]c2n(CCC)c1=O
InChIKey: XJBFUWXRIXHYGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 302.33, ALogP 1.97, HBA 6, HBD 1, PSA 85.82, QED 0.78
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccco3)[nH]c2n(CCC)c1=S
InChIKey: XXFQMMBDEDVFDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.4, ALogP 3.34, HBA 6, HBD 1, PSA 68.75, QED 0.73
Compound (SMILES): Cn1c(=O)c2nc(-c3ccsc3)[nH]c2n(C)c1=O
InChIKey: VTIWRWYIHXOONQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 262.29, ALogP 0.69, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: GRHNWNVQLGTXTE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): c1ccc(CN[C@H]2CC[C@@H](c3c[nH]c4ccccc43)CC2)cc1
InChIKey: CVIYUDXPBSTXOK-HDICACEKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.44, ALogP 4.98, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(Cc2ccccc2)c2ccccc12
InChIKey: KLHOKTYNVOILIX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.46, ALogP 6.39, HBA 1, HBD 0, PSA 9.23, QED 0.44
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2Cl)c2cc(Cl)ccc12
InChIKey: CSOPARSTUSJBAN-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.35, ALogP 6.48, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): COc1cc(C)cc2c1[C@@H](C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(Br)cc1CC2
InChIKey: QWIZYRGWEQXHJG-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.47, ALogP 4.51, HBA 4, HBD 0, PSA 69.37, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCNC(=O)OCc4ccccc4)cc3)[nH]c2n(CCC)c1=O.O=C(O)C(F)(F)F
InChIKey: GRVYWMUXZZDTOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 690.8, ALogP 2.41, HBA 11, HBD 5, PSA 204.46, QED 0.09
Compound (SMILES): O=c1[nH]cc(F)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: BVVTZMMHKZWLED-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 448.39, ALogP 1.97, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=S
InChIKey: ZRVSACYKNPKHRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 320.46, ALogP 3.73, HBA 5, HBD 1, PSA 55.61, QED 0.85
Compound (SMILES): Sc1nccn1CCCCc1cccs1
InChIKey: ICXNMHWLHPZDNU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 238.38, ALogP 3.26, HBA 4, HBD 1, PSA 17.82, QED 0.63
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCCc2ccccc2)n1
InChIKey: YDCSNIBCQJCIGR-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 2.6, HBA 7, HBD 3, PSA 113.49, QED 0.53
Compound (SMILES): Nc1nc(O)c(C=O)c(NCCCCc2ccccc2)n1
InChIKey: AKLMMXQEIJTNKX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.01, HBA 6, HBD 3, PSA 101.13, QED 0.53
Compound (SMILES): C=Cc1cnc2c(c1)CCc1cc(C)cc(OC)c1C2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1
InChIKey: XCDDGFBYFVYUQD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.61, ALogP 4.39, HBA 4, HBD 0, PSA 69.37, QED 0.4
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIKey: LNSFKYPILMLCOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.5, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(Cn2ccnc2S)s1
InChIKey: GHZQNFUFNNGCTO-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 210.33, ALogP 2.59, HBA 4, HBD 1, PSA 17.82, QED 0.75
Compound (SMILES): Sc1nccn1Cc1ccsc1
InChIKey: PQWGEDAZDHRHKD-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 196.3, ALogP 2.28, HBA 4, HBD 1, PSA 17.82, QED 0.73
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCS(=O)(=O)c2ccccc2)n1
InChIKey: UJBWOBKKJLPTMU-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 337.36, ALogP 1.44, HBA 9, HBD 3, PSA 147.63, QED 0.51
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCc2ccccc2)n1
InChIKey: GCZYYOZIPRJWMF-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 273.3, ALogP 2.21, HBA 7, HBD 3, PSA 113.49, QED 0.55
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCc2ccccc2)n1
InChIKey: UVIYGBQCZFGKEZ-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 259.27, ALogP 1.82, HBA 7, HBD 3, PSA 113.49, QED 0.71
Compound (SMILES): O=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UOHTVECYVGDMIO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.42, ALogP 2.22, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: LOSOVXONSYGDJN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 462.47, ALogP 2.84, HBA 6, HBD 1, PSA 70.57, QED 0.58
Compound (SMILES): CCCn1c(=S)c2nc(C3CCCC3)[nH]c2n(CCC)c1=O
InChIKey: GCKBVPYVORUWAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 320.46, ALogP 3.73, HBA 5, HBD 1, PSA 55.61, QED 0.85
Compound (SMILES): CCCCCCOc1cc[n+](Cc2ccccc2)c2cc(Cl)ccc12.[Br-]
InChIKey: RZJKFYPDZZJFFA-UHFFFAOYSA-M
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.9, ALogP 5.79, HBA 1, HBD 0, PSA 13.11, QED 0.37
Compound (SMILES): COc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: KYBQSIXBWBXIFN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.43, ALogP 1.84, HBA 7, HBD 1, PSA 79.8, QED 0.61
Compound (SMILES): O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: SDHKUGRGWQZRIK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.43, ALogP 1.32, HBA 7, HBD 2, PSA 90.8, QED 0.58
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccncc1
InChIKey: HJRXXKVKYCNIAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.44, ALogP 3.11, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Sc1nccn1Cc1cccs1
InChIKey: LUZIZYOYWXEFRG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 196.3, ALogP 2.28, HBA 4, HBD 1, PSA 17.82, QED 0.73
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UXMRNZNESA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCOc2ccccc2)n1
InChIKey: NEHYZZBOVFPKPX-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 289.3, ALogP 2.04, HBA 8, HBD 3, PSA 122.72, QED 0.53
Compound (SMILES): CCNc1nc(N)nc(O)c1N=O
InChIKey: OHNTVQBEQQDOED-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.17, ALogP 0.59, HBA 7, HBD 3, PSA 113.49, QED 0.59
Compound (SMILES): CNc1nc(N)nc(O)c1N=O
InChIKey: ISOZZGJCVBHMSM-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 169.14, ALogP 0.2, HBA 7, HBD 3, PSA 113.49, QED 0.54
Compound (SMILES): Nc1nc(N)c(N=O)c(=O)[nH]1
InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 155.12, ALogP -0.67, HBA 6, HBD 3, PSA 127.22, QED 0.46
Compound (SMILES): O=c1cc[nH]c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UZNAGRGAFAEPBA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 430.4, ALogP 1.83, HBA 6, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): CCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: FTLZWVIFFLWQIJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.44, ALogP 4.94, HBA 3, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): COc1cc(C(F)(F)F)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: POZPQWWKQDWCKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.32, ALogP 3, HBA 5, HBD 1, PSA 93.18, QED 0.85
Compound (SMILES): COc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: ZHCKHDSIOBSCSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.36, ALogP 2.29, HBA 5, HBD 1, PSA 93.18, QED 0.88
Compound (SMILES): Cc1cn(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)[nH]c1=O
InChIKey: IMRAKTMELIHZOK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): Cc1ccc(CCn2ccnc2S)s1
InChIKey: GVIIYSDETKYVBQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 224.35, ALogP 2.78, HBA 4, HBD 1, PSA 17.82, QED 0.79
Compound (SMILES): CCCCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: PYXYFGGRQRQVKE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.57, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): Nc1nc(O)c(N=O)c(Nc2ccccc2)n1
InChIKey: CGGMARULVHKIKF-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.22, ALogP 1.91, HBA 7, HBD 3, PSA 113.49, QED 0.69
Compound (SMILES): Fc1ccc(Cn2ccnc2S)s1
InChIKey: VWZUKRWMFMTTRH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity against bovine adrenal dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 214.29, ALogP 2.42, HBA 4, HBD 1, PSA 17.82, QED 0.76
Compound (SMILES): CN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: XXXITHRFEANWNW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.42, ALogP 2.53, HBA 3, HBD 1, PSA 69.72, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)O
InChIKey: DKEXFJVMVGETOO-LURJTMIESA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 188.23, ALogP -0.44, HBA 3, HBD 3, PSA 92.42, QED 0.55
Compound (SMILES): CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
InChIKey: CQJRQTMQRDFZJW-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.51, ALogP 4.26, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-L-serine uptake at high affinity component in rat hippocampal astrocytes after 5 mins by beta counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(CCC)c1=S
InChIKey: AKMVZDXMRCPXFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 334.47, ALogP 3.8, HBA 6, HBD 1, PSA 55.61, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=S
InChIKey: KRZQFFKJIMHIAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 328.44, ALogP 3.74, HBA 5, HBD 1, PSA 55.61, QED 0.73
Compound (SMILES): CCn1c(=S)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: RAEFCPOUYOTOSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 300.39, ALogP 2.96, HBA 5, HBD 1, PSA 55.61, QED 0.76
Compound (SMILES): Cn1c(=S)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: LOTLCPBGRTUUFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 272.33, ALogP 2, HBA 5, HBD 1, PSA 55.61, QED 0.69
Compound (SMILES): CCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: ICWHYWPMIOVVKL-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.52, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Nc1nc(O)c(N=O)c(NCc2ccccc2)n1
InChIKey: BDWCFJSCRXDHCK-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.24, ALogP 1.77, HBA 7, HBD 3, PSA 113.49, QED 0.71
Compound (SMILES): Nc1nc(O)c(N=O)c(NCCCO)n1
InChIKey: OPEIQGRBZHLMFJ-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 213.2, ALogP -0.04, HBA 8, HBD 4, PSA 133.72, QED 0.4
Compound (SMILES): Cc1cc(Cl)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: DSKHTBOXJLSDKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.77, ALogP 2.94, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: SWGDXLAZBZDUBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.36, ALogP 2.59, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CHUHSBRSLSCCSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.19, ALogP 3.28, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): CCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: WAUNCDQDEMAMGB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 401.53, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RKIRUNUDHJGEGW-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism against Beta-3 adrenergic receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 539.7, ALogP 4.45, HBA 6, HBD 5, PSA 132.45, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: NCXAJNHFWXKRON-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 429.59, ALogP 4.92, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): Cc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c(=O)[nH]1
InChIKey: QPOJVLKZPPBFKN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: MWHOAOCIHTURNQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.48, ALogP 2.95, HBA 6, HBD 1, PSA 70.57, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)O
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 132.12, ALogP -1.85, HBA 3, HBD 3, PSA 92.42, QED 0.42
Compound (SMILES): Nc1ccc(CC2=NCCN2)cc1
InChIKey: NTVVAXXCLZJWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.23, ALogP 0.81, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): Cc1c[nH]c(=O)n(CC2(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O
InChIKey: ALXPTLNJYZORDB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.48, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): O=c1[nH]cc(C(F)(F)F)c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: CZJQYRRCGRRBAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.41, ALogP 2.71, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): COC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O
InChIKey: FCBGRBIIOITPOW-NSHDSACASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Reversible inhibitory activity toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 271.26, ALogP 1.54, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: QFSCWFIQHIDETA-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.56, ALogP 4.48, HBA 3, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-D-serine uptake in rat hippocampal astrocytes
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: XJBBINSSZZHBDZ-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.43, ALogP 2.81, HBA 5, HBD 3, PSA 64.35, QED 0.57
Compound (SMILES): CCCOc1nc2ccc(C)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GAWHHIULHLVZGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.52, ALogP 4.23, HBA 7, HBD 1, PSA 98.06, QED 0.4
Compound (SMILES): CCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BINGVFULRMHNBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.49, ALogP 3.92, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): COc1cccc(Sc2cccc(N)c2C#N)c1
InChIKey: SHCOEGYZJNZDIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.33, ALogP 3.3, HBA 4, HBD 1, PSA 59.04, QED 0.86
Compound (SMILES): COc1ccccc1Sc1cccc(N)c1C#N
InChIKey: NZXQIIPHDSINPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 256.33, ALogP 3.3, HBA 4, HBD 1, PSA 59.04, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1
InChIKey: DHSNTVSWLMJJAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.33, ALogP 1.98, HBA 5, HBD 1, PSA 93.18, QED 0.87
Compound (SMILES): COc1cccc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: NJNNHBSNFKEPRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.33, ALogP 1.98, HBA 5, HBD 1, PSA 93.18, QED 0.87
Compound (SMILES): CNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: RWKCTZZBGCWHCD-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 331.4, ALogP 2.19, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): CN(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: HJESDLDLPTXZBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.47, ALogP 1.9, HBA 7, HBD 1, PSA 73.81, QED 0.59
Compound (SMILES): COc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
InChIKey: LMXGSICOOVWHTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.33, ALogP 1.98, HBA 5, HBD 1, PSA 93.18, QED 0.87
Compound (SMILES): CCCCCCNC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: BFLYSOCQKSZVHK-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.73, ALogP 4.47, HBA 6, HBD 4, PSA 123.66, QED 0.21
Compound (SMILES): CCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: NICNBEWVHFQQFR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.67, ALogP 6.61, HBA 5, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): O=c1[nH]cc(Cl)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: WFGBZCWEOLNNPQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.85, ALogP 2.48, HBA 6, HBD 1, PSA 70.57, QED 0.64
Compound (SMILES): CCCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QWOANCLUUDIFNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.52, ALogP 4.31, HBA 7, HBD 1, PSA 98.06, QED 0.35
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: HSRXSKHRSXRCFC-WDSKDSINSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 188.23, ALogP -0.44, HBA 3, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OMNVYXHOSHNURL-WPRPVWTQSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): COc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QFDXKNPTXCXDLG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity for angiotensin II receptor of bovine adrenal cortex
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.44, ALogP 3.14, HBA 7, HBD 1, PSA 98.06, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZSIDXAMDKOOKHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.55, ALogP 1.43, HBA 8, HBD 2, PSA 114.25, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC)cc3)[nH]c2n(CCC)c1=S
InChIKey: LUJIZYFIDWTXGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.59, ALogP 2.46, HBA 8, HBD 3, PSA 105.97, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC)cc3)[nH]c2n(CCC)c1=O
InChIKey: NXMOODJMSBCCTB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.52, ALogP 1.09, HBA 8, HBD 3, PSA 123.04, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN)cc3)[nH]c2n(CCC)c1=S
InChIKey: JBLZGFXGTRVIRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.56, ALogP 2.2, HBA 8, HBD 3, PSA 119.96, QED 0.41
Compound (SMILES): C[C@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@H]1O
InChIKey: CFECXSNWRXZHNR-QFBILLFUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.44, ALogP 0.9, HBA 7, HBD 3, PSA 105.58, QED 0.5
Compound (SMILES): CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: LUBDEAGTLSVIAU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.61, ALogP 5.26, HBA 3, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIKey: NMCMUSAXKISTKW-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AC13
Assay: In vitro inhibition of dihydropteroate synthase from Escherichia coli.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 185.14, ALogP -0.7, HBA 6, HBD 3, PSA 126.94, QED 0.41
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1
InChIKey: HVMPJKPAYPLWJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 258.3, ALogP 1.97, HBA 4, HBD 1, PSA 83.95, QED 0.83
Compound (SMILES): COc1cc([S+]([O-])c2cccc(N)c2C#N)cc(C(F)(F)F)c1
InChIKey: NLDNQXYXLUCGOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.33, ALogP 3.33, HBA 4, HBD 1, PSA 82.1, QED 0.69
Compound (SMILES): CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: KETXQKATKDHLAH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.64, ALogP 6.59, HBA 5, HBD 2, PSA 71.09, QED 0.31
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccccc2)cc1
InChIKey: LTTNTQLMUPSHOL-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 258.39, ALogP 3.02, HBA 3, HBD 3, PSA 38.05, QED 0.72
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73