lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(C(F)(F)F)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: MIVMXBVINNBIQU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 394.72, ALogP 0.76, HBA 7, HBD 3, PSA 128.77, QED 0.56
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(-c4ccc(F)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: GBTQBMWLRHSWNC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.81, ALogP 1.55, HBA 7, HBD 3, PSA 128.77, QED 0.43
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(-c4ccc(Cl)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: TXDXVLBAORHHGJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 437.27, ALogP 2.06, HBA 7, HBD 3, PSA 128.77, QED 0.42
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(-c4ccc(Br)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: RXYRFKXESXMFOG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 481.72, ALogP 2.17, HBA 7, HBD 3, PSA 128.77, QED 0.38
Compound (SMILES): COc1nn([C@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-LLVKDONJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: HUFRGRVXHRXCPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: LUVYZCJSINUZFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.33, ALogP -0.24, HBA 7, HBD 2, PSA 150.22, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: ZYVDSGFVZXBKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 353.36, ALogP -0.2, HBA 7, HBD 2, PSA 150.22, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+](=O)[O-])c1
InChIKey: QXMCVZVPPBSJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DFYMFHTYDQHATF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SCUSZWQZZOCWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 398.47, ALogP 0.41, HBA 7, HBD 3, PSA 145.18, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DJCRWQDPBYNRKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.5, ALogP 0.45, HBA 7, HBD 3, PSA 145.18, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCKVWBWGKRHXOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O
InChIKey: AVSMSXHPIYIKIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 249.25, ALogP -1.11, HBA 6, HBD 2, PSA 133.15, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIKey: PBAHHCUVLKOILA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 250.24, ALogP -0.68, HBA 7, HBD 1, PSA 130.35, QED 0.54
Compound (SMILES): NS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: QBYDXIGCRLBJTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 235.22, ALogP -1.42, HBA 6, HBD 2, PSA 133.15, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: KTMBNUUWVQMNEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.24, ALogP -0.66, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(C)(=O)=O
InChIKey: YJPWUQZFBDDRPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.26, ALogP -0.35, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): Cc1nccn1CCCNS(N)(=O)=O
InChIKey: SIPDPZUFNBDQFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human catalytic domain of carbonic anhydrase-12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 218.28, ALogP -0.63, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(F)cc(F)c1)CC(=O)C(=O)O
InChIKey: QPNMZFJFCSWVAS-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.29, ALogP 2.44, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1Cl)CC(=O)C(=O)O
InChIKey: KERGJECYZBBJCT-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1c(Cl)cccc1Cl)CC(=O)C(=O)O
InChIKey: CTUQLZDGNOOVRF-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cc(Cl)cc(Cl)c1)CC(=O)C(=O)O
InChIKey: TXKWHSYYGDZVOC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.2, ALogP 3.47, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccn1Cc1cccc(Cl)c1)CC(=O)C(=O)O
InChIKey: GYVGQMOJEVZQSW-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): N#Cc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: IKXJXVDNMNNKPJ-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): N#Cc1cccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: ULMRJJDQVZGZLX-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): N#Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: XYSCSOXLTGJXRG-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.32, ALogP 2.03, HBA 5, HBD 1, PSA 100.16, QED 0.48
Compound (SMILES): COc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: KCMZLWSTJLSCOT-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): CCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIKey: QBWLKFUOFUJIPG-MDZDMXLPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.36, ALogP 2.56, HBA 5, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)c1
InChIKey: XVHNXTCWLAGBTC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.36, ALogP 2.78, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: LGBXCUAQHIUOHM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 357.24, ALogP 5.62, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: KNUCAIOJOAOGJE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 424.34, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZZNSTCGBKYJVKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): COc1cc(NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIKey: YRTAZAMKCJZAPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 457.37, ALogP 5.41, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\CCCN([C@@H](C)c4ccc(F)cc4)C3=O)cc2)ccn1
InChIKey: MTHLZTMGTRYIEF-QUESDIRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.5, ALogP 5.96, HBA 2, HBD 0, PSA 33.2, QED 0.51
Compound (SMILES): COc1cc(NC(=O)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-c1ccnc(C)c1
InChIKey: IMGLBLLRKSZWAY-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.42, ALogP 6.85, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XMEWECBJZOPGCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.23, ALogP 4.45, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: OGQIHASBDUUYTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 368.24, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: HWRMSAWZMPETAY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.22, ALogP 3.84, HBA 5, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1noc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)n1
InChIKey: NCOYZGPRWXMZKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 384.24, ALogP 4.15, HBA 5, HBD 1, PSA 85.09, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cc[nH]n2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: VTPLTXZKMKTFBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 368.25, ALogP 4.18, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: IXVQEZZFBBXSMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LXIVCWUSTWHNJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 382.27, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: VOQGFUMSCUTNRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.3, ALogP 4.3, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZUSMKVXJJRSBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) after 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.27, ALogP 4.86, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1
InChIKey: CQKNWRAJYFJUFS-ICSRJNTNSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.52, ALogP 4.01, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1
InChIKey: AHORHYFCKLAFIO-LPHOPBHVSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccco1
InChIKey: WFSAHCWIQYOYHH-WMZOPIPTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n[nH]1
InChIKey: MAVCXANXGDWPJD-WMZOPIPTSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 367.5, ALogP 3.34, HBA 4, HBD 2, PSA 64.26, QED 0.87
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1
InChIKey: QWLKYVNZWASUCY-LPHOPBHVSA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.52, ALogP 3.35, HBA 5, HBD 1, PSA 53.4, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1
InChIKey: OCLIXQDGMSAKMJ-HJODHZIISA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.67, ALogP 5.29, HBA 5, HBD 1, PSA 81.43, QED 0.33
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1
InChIKey: UYYIYNBXGLEYLK-WITHESGTSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.6, ALogP 4.4, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1
InChIKey: UYYIYNBXGLEYLK-XLGWRGSPSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 450.6, ALogP 4.4, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnc1
InChIKey: GYLJMOYBAJNBSS-SLRLHWDHSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.6, ALogP 4.4, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncc1
InChIKey: KJVFBVSHMIQWFW-SLRLHWDHSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.6, ALogP 4.4, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncnc1
InChIKey: BRPRLHZWCQJPSQ-NGKDMHNESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncn1
InChIKey: IOSUSOFDGOYOFV-HHBNHXTQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnn1
InChIKey: ZQQBGKDGQXCFGG-HHBNHXTQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cnccn1
InChIKey: IQKHJOKQTJCWTF-HHBNHXTQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncccc1F
InChIKey: NQGRLZYESHTPIU-ZITBFLLYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 468.59, ALogP 4.54, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nc1
InChIKey: ICGUPQUGQUQVJN-AKFGGTECSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 464.63, ALogP 4.71, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(F)cn1
InChIKey: FPKBQCCSBQRMJY-ZITBFLLYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 468.59, ALogP 4.54, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): Cc1ccnc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1
InChIKey: OWRPHWOPRIJNNK-AKFGGTECSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.63, ALogP 4.71, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(C(F)(F)F)n1
InChIKey: UEXOAAKEBXTLET-RLINZHSJSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.6, ALogP 5.42, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nc1
InChIKey: NEUFSOXNVGTMNW-LFHVHZEISA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 518.6, ALogP 5.42, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1
InChIKey: CVEFEYIRGSTOIU-LMEDFRRQSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.63, ALogP 4.71, HBA 4, HBD 1, PSA 68.29, QED 0.38
Compound (SMILES): Cc1nccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1
InChIKey: VCQIKBRVJZPEMB-HBUOLCFLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.62, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ncn1
InChIKey: FNMHYIRJZOVBNE-HBUOLCFLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.62, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nn1
InChIKey: BPQSEJGNTMGTEA-HBUOLCFLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.62, ALogP 4.1, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@H]3CC[C@H](N)CC3)c2=O)cc1
InChIKey: ZMFLYRYPNJTGRJ-IYARVYRRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.57, ALogP 1.9, HBA 6, HBD 3, PSA 123.29, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2[C@@H]3CC[C@H]2C[C@@H](Cc2ccc(F)cc2)C3)c1
InChIKey: XSCFHQOTZLKNDH-BBEFWCPCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.56, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVXMBFDDSNHMEA-ASRPOVPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.57, ALogP 7.27, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MREQKXYHVPWIQW-NLPFKWBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.5, ALogP 6.34, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(C3CCC(=O)O3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HFXUYZQVCSUBMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 610.64, ALogP 7.2, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCOC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDVRAJSZIPKJHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 582.63, ALogP 7.28, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): CC1CCN([C@H]2CC[C@](NC(=O)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)CC1
InChIKey: HZLKQILBSBUCFK-BWQCZWHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.59, ALogP 7.51, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WCUJHRSBAKWJAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 582.63, ALogP 7.43, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(O)(Cc3ccccc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BETCCFITWJNKCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 632.69, ALogP 7.85, HBA 3, HBD 2, PSA 52.57, QED 0.26
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N2CCC(C3CCOC3(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JOPRCPKSWSXBTD-FRJQFDSNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 624.71, ALogP 8.31, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CC2)CCC(C)(C)O3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YFGXBMYNVZFVNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 610.68, ALogP 8.21, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(C3CCOC3=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TYZXLZNJKGHJKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 610.64, ALogP 7.06, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-VXCBRZSCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-DKOAIGLASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)cccc1C2(C)C)C(=O)O
InChIKey: NTHJTKDCNQTFHX-AVYPCKFXSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition constant (Ki) when mixed with p-nitroanilide against trypsin enzyme for the conversion of water-soluble compound to fluorescent oil-soluble compound
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.59, ALogP 2.66, HBA 6, HBD 5, PSA 171.13, QED 0.32
Compound (SMILES): CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IQNGGJYKFADFHE-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 448.59, ALogP 4.1, HBA 6, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): CCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KDSNJNDUIRTNNR-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.48, ALogP 2.54, HBA 6, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): CCCN(C(C)C)[C@@H]1COc2cccc(C(C)=O)c2C1
InChIKey: ZYESZLRISGYBQK-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2A by measuring its ability to displace [3H]raclopride from D2A receptor expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: HSIWCIOUGIRMGE-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CCCN[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: KARBJGIUTPWBET-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(C)N[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FVAVMEQKDWJQEM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: RPTJAEIJXWMLAQ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCN(CC(C)C)[C@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: YSLFMSHDAKOHLB-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.43, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1
InChIKey: OQSNGKVKWDKCCC-LJQANCHMSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.53, ALogP 3.9, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): OC[C@H]1CCCN1c1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: XZWSEBMTGSWQPC-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.51, ALogP 3.51, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(I)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: IEYHNNFEHCLNQD-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.37, ALogP 3.59, HBA 7, HBD 2, PSA 79.1, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: CRWVOYRJXPDBPM-ORHKCICJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 5702 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.49, ALogP -0.58, HBA 9, HBD 4, PSA 138.15, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ILORZZTWORORRX-HROMFLLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.44, ALogP -1.23, HBA 9, HBD 6, PSA 157.94, QED 0.31
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: JZHQRZIAYBQSCV-OETVFBIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.51, ALogP -0.33, HBA 9, HBD 5, PSA 149.15, QED 0.35
Compound (SMILES): O=C(O)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: AYCIZZYPUWKDHE-PHQUVDNKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 505.48, ALogP -1.43, HBA 10, HBD 6, PSA 186.45, QED 0.26
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1
InChIKey: OHUGUDLAWZZRCF-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.38, ALogP 3.22, HBA 4, HBD 3, PSA 70.17, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QEHLFBPFXMYDCC-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.64, ALogP -0.14, HBA 6, HBD 6, PSA 203.15, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XWBHIDKWXAKDNX-KCRBBIKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 in guinea pig ileum assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 554.65, ALogP 3.13, HBA 5, HBD 5, PSA 148.75, QED 0.23
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccccc1
InChIKey: HTCSFFGLRQDZDE-VIFPVBQESA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 165.19, ALogP 0.95, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CCC)cc1
InChIKey: NULMTHNUHZPDMN-YMDOTSNGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 682.93, ALogP 8.5, HBA 7, HBD 1, PSA 91.68, QED 0.09