lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc(Cc2cc(Cc3cccc(Cl)c3)c3occc3c2)n[nH]1
InChIKey: RJWYZBZWLAFKBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.81, ALogP 4.35, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): O=c1ccc(Cc2cc(Oc3cccc(Cl)c3)c3occc3c2)n[nH]1
InChIKey: NTBRVXRWQHXTKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.78, ALogP 4.55, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): O=c1ccc(Cc2cccc(Oc3cccc(Cl)c3)c2)n[nH]1
InChIKey: WYWCCTXTVOLBLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 312.76, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1
InChIKey: UQMCAXCQKMLISS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.35, ALogP 4.18, HBA 3, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)cc(-c2ccccc2)nc1N
InChIKey: ZUMBQMWNANUWEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1N
InChIKey: UPNSGUUFOFSFEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CN(C)Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: ICSYRRPMGFFPSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 81990 nM (pChEMBL 4.090000152587891)
Descriptors: MW 327.34, ALogP 2.64, HBA 6, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped-flow CO2 hydration method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: BYIJMJCEMYCATI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.81, ALogP 4.65, HBA 5, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): O=C(NCCc1nc(-c2ccc(F)cc2Cl)no1)c1cnc2ccccc2c1
InChIKey: HWQXPOZWUHQRFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.81, ALogP 4.05, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): COc1ccc(C(C)(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: KDMRETSUDYJFOO-QUCQDJGISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.49, ALogP 4.7, HBA 4, HBD 2, PSA 42.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2
InChIKey: WLOMELCAKGDPJO-BXBRYHBFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.48, ALogP 4.87, HBA 3, HBD 2, PSA 33.29, QED 0.75
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CC2
InChIKey: GBVQHYZYTIYQSZ-XWQVQCDNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 418.5, ALogP 5.04, HBA 3, HBD 2, PSA 33.29, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 20060 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc4ccccc34)nc2C1
InChIKey: ZVNRYRQQVKJSFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3ccc4ccccc4c3)nc2C1
InChIKey: VEYMNDZFLDNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3492 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CC(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: YYVFHUIYCOUOCD-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: AILKVNMCCFEAQT-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.27, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(C1CCOCC1)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: DFLDZWQBWUBYFS-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 357.28, ALogP 3.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1Cl)[C@H]1CCNC1
InChIKey: PMWLMRLBVALWMX-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 280.8, ALogP 2.69, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: CANGVJKLFAPHJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.52, ALogP 5.37, HBA 6, HBD 0, PSA 69.15, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: AJVTVLNTEBCHGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 5.28, HBA 5, HBD 1, PSA 80.15, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nncs1
InChIKey: QUVXRHLPGVMXRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 274.39, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIKey: PVCCIDZCPLBVCC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.48, ALogP 4.98, HBA 5, HBD 0, PSA 55.74, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1
InChIKey: CLZMSEHWSJFOKL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDQSLQKXLFUICN-PGXCWKBOSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase 1
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): Cc1cc(Cl)cc(Oc2cccc(Cc3ccc(=O)[nH]n3)c2)c1
InChIKey: WUIGVHJAINUEJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.78, ALogP 4.11, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): Cc1ccc(Cc2ccc(=O)[nH]n2)cc1Oc1cccc(Cl)c1
InChIKey: UVQPNTPLOKSCSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.78, ALogP 4.11, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3cccc(Cl)c3)c2)n[nH]1
InChIKey: MIQMWRWQGMKTCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.2, ALogP 4.46, HBA 3, HBD 1, PSA 54.98, QED 0.76
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]1
InChIKey: NKRZKLDFWPXDNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.76, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]c1=O
InChIKey: DCHOIDYLLIQULP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.78, ALogP 4.11, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]1
InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.75, ALogP 3.95, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1N
InChIKey: NMMNXFUCSNOZLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.38, ALogP 3.99, HBA 5, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1N
InChIKey: VEFTYKZXVJQBER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1N
InChIKey: CMOAUWPKTBSUQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.35, ALogP 3.93, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc[nH]2)nc1N
InChIKey: ODNMCOQRYNWFFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 260.3, ALogP 3.2, HBA 3, HBD 2, PSA 78.49, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1N
InChIKey: CPPSAVWBHKTFNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1N
InChIKey: WFWGQLLRRFDTHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.35, ALogP 3.93, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccco2)nc1N
InChIKey: BDULELAUBSFJFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 251.25, ALogP 3.06, HBA 5, HBD 1, PSA 88.98, QED 0.76
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: MWKDKMQXNVKECC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): CC(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: XHOOXTMFAABYSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.85, ALogP 5.51, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): CC(C)(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: PKAIHLUGFFKSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.88, ALogP 5.9, HBA 5, HBD 1, PSA 63.84, QED 0.43
Compound (SMILES): Fc1ccc(-c2noc([C@@H]3CCC[C@H]3Nc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: OZBZOTSOLNBUNS-YLJYHZDGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.86, ALogP 5.83, HBA 5, HBD 1, PSA 63.84, QED 0.46
Compound (SMILES): Fc1ccc(-c2noc([C@H]3CC[C@@H](Nc4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: KCHAXEUWKHRAMR-GOEBONIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.86, ALogP 5.83, HBA 5, HBD 1, PSA 63.84, QED 0.46
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)OC2
InChIKey: GGQQGJOPMGVPKN-WZENJKSDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 406.45, ALogP 4.41, HBA 4, HBD 2, PSA 42.52, QED 0.77
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CCC2
InChIKey: UOYMONBFUXQTMB-ZXNYFWILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 418.5, ALogP 5.26, HBA 3, HBD 2, PSA 33.29, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1C2c1ccccc1)CCCC3
InChIKey: JBGJUCSUIRSSHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.48, ALogP 4.71, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1C2c1ccc(F)cc1)CCCC3
InChIKey: SYLIQOKJWDYHQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.47, ALogP 4.85, HBA 4, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: RQLQBIIHLRFEEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 388.51, ALogP 5.02, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIKey: OJXSZLNOLWCHSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.52, ALogP 3.62, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3csc4ccccc34)nc2C1
InChIKey: VJRVFMBXYXSIMM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.58, ALogP 4.96, HBA 6, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: ZCCMLCRXWWFYEG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-mediated AKT Ser473 phosphorylation in PTEN negative human MCF7 cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.54, ALogP 3.38, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CCCCCC(=O)NC1=CCOC1=O
InChIKey: YVYUNAFGBIMWBU-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 197.23, ALogP 1.12, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CCCC(=O)CC(=O)NC1=CCOC1=O
InChIKey: SNNYJDVJSPGZIZ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 211.22, ALogP 0.3, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIKey: FFWMVMYKTQEBAE-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1cc(Cl)cc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: VGSCEHIVOAIVKK-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(C(F)(F)F)cc1F)[C@H]1CCNC1
InChIKey: ZFAZBQUXCIBGID-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.34, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1Cl)[C@H]1CCNC1
InChIKey: YRGCYAJUEHMWAR-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 298.79, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1F)[C@H]1CCNC1
InChIKey: ZBFNMJAOUOICQA-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 282.33, ALogP 2.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-GFCCVEGCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)s1
InChIKey: ICFIUDKEUZBEIA-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.52, ALogP 5.64, HBA 5, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: UYJNBRLVPVJXOT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 409.51, ALogP 4.76, HBA 7, HBD 0, PSA 82.04, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: XAIQJURMPNPAKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 395.48, ALogP 4.67, HBA 6, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cccnn1
InChIKey: DXGZKZUTNHLJNE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.85, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1
InChIKey: RGPISBFEINEBSB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 4.91, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]c1=O
InChIKey: HDMIRGDBQUXVDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.77, ALogP 4.25, HBA 3, HBD 1, PSA 54.98, QED 0.77
Compound (SMILES): COc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1
InChIKey: HFUMIQAKRYFSHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase by scintillation counting assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.81, ALogP 4.13, HBA 5, HBD 1, PSA 88, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)o1
InChIKey: LXDLDKQVICALRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 265.27, ALogP 3.36, HBA 5, HBD 1, PSA 88.98, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKUIBYDTKWHKJU-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Fc1ccc(-c2noc([C@H]3C[C@@H]3CNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: FBHJVGRJVGEERY-DYVFJYSZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 394.84, ALogP 5.29, HBA 5, HBD 1, PSA 63.84, QED 0.5
Compound (SMILES): Fc1ccc(-c2noc(C[C@@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C[C@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: YKKVBHCDPMQIEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.86, ALogP 5.46, HBA 5, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2)c(Cl)c1
InChIKey: ILTVKWITCXQNDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.26, ALogP 6.59, HBA 4, HBD 0, PSA 42.16, QED 0.41
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)CCC2
InChIKey: PRBFCWQZDUFTDN-GXBCDIMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 432.53, ALogP 5.43, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: VVYFOYULCYLMAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.51, ALogP 4.72, HBA 5, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-UHGJSFDGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-JKIUYZKVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): CCCCCC(=O)NC1=C(Br)COC1=O
InChIKey: IRPOBINYKKORCP-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.13, ALogP 1.85, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C(CCCc1ccccc1)NC1=C(Br)COC1=O
InChIKey: LCFVMZUTQBLISH-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 324.17, ALogP 2.29, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCCCCC(=O)NC1=C(Cl)COC1=O
InChIKey: BOYVKMVSWSPDEG-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent Vibrio fischeri quorum sensing assessed as reduction in 3-oxo-hexanoyihomoserine-induced bioluminescence
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 231.68, ALogP 1.69, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)n[nH]c1=O
InChIKey: RTLIPAVTCZOXAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.68, ALogP 4.88, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): CN(C)c1cc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)n[nH]c1=O
InChIKey: LDKKFRJBZVHNRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.72, ALogP 4.63, HBA 4, HBD 1, PSA 58.22, QED 0.64
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccco2)nn1
InChIKey: QZFCVTYVVLYVEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIKey: MUPSDGWMQPJXKG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WWKFGEWOWBTGQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.48, ALogP 4.7, HBA 6, HBD 0, PSA 82.04, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: JTAZQINSUWGXJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.46, ALogP 4.61, HBA 5, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc[nH]1
InChIKey: QGFMPQSHPGJYBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: HLVKEFVFAFCJPE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.39, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIKey: QUEIEQOWQAFPPI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.42, ALogP 3.05, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: DDKLOLFRHSOZOF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.42, ALogP 3.05, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3)CC2)c1
InChIKey: UHTPHXYOBRNKCL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.42, ALogP 3.12, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3F)CC2)c1
InChIKey: QGEFEAUYOGYRNF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.41, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NZGHXKMUEBZPLG-CJRLIBSYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.75, ALogP 5.71, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KMTLDHCLGFVLKS-VPJGBFRRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 547.78, ALogP 5.75, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: JOEKJFCNQQZWMQ-VKEKJUHYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 561.81, ALogP 6.14, HBA 4, HBD 3, PSA 81, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: IVUJLUOFPHOBPG-MFHKEPQPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 575.83, ALogP 6.53, HBA 4, HBD 3, PSA 81, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UKFQDUNVYGJKFX-XQYOFZKWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 593.81, ALogP 5.72, HBA 6, HBD 3, PSA 99.46, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4Cc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UKFQDUNVYGJKFX-AJQZBYMSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 593.81, ALogP 5.72, HBA 6, HBD 3, PSA 99.46, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4Cc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UKFQDUNVYGJKFX-KQDGXGCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 593.81, ALogP 5.72, HBA 6, HBD 3, PSA 99.46, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4Cc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UKFQDUNVYGJKFX-LHSIGCECSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 593.81, ALogP 5.72, HBA 6, HBD 3, PSA 99.46, QED 0.36
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CXNQEKYGROFBFD-LCFVDGBFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 607.83, ALogP 5.77, HBA 6, HBD 3, PSA 99.46, QED 0.33
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4CCCc4cc(OC)cc(OC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: WNRXEQIWUJWRQS-DKEZQWOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 621.86, ALogP 6.16, HBA 6, HBD 3, PSA 99.46, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4cc(OCC)cc(OCC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DIVLTFFLNVQBNQ-DKEZQWOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 621.86, ALogP 6.5, HBA 6, HBD 3, PSA 99.46, QED 0.28
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4cc(OCCC)cc(OCCC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: CFPOTVFKDBISPF-JWYAQVCQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 649.91, ALogP 7.28, HBA 6, HBD 3, PSA 99.46, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4Cc4cc(OCCCC)cc(OCCCC)c4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UETJUXIJLZBEFS-RPCFWCTBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR in human HL60 cells assessed as effect on 1,25-(OH)2-D3-induced cell differentiation by NBT assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 677.97, ALogP 8.06, HBA 6, HBD 3, PSA 99.46, QED 0.17
Compound (SMILES): CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: CCJIUBMPDVWYLU-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)=C(O)C1
InChIKey: CCJIUBMPDVWYLU-IBGZPJMESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.46, ALogP 5.01, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): COc1cccc2c1C(C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2
InChIKey: VFFABDCFXIHASA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.48, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2
InChIKey: JRVWXXVRFDVNST-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase deficient human LM cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 396.48, ALogP 5.02, HBA 5, HBD 1, PSA 72.83, QED 0.76