lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SIKRTOIHCJZUGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZGRPHXBYYFJHFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.56, ALogP 5.38, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Sacchrosomes using dibenzylfluorescein as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12
InChIKey: OLRNTGNFKYRPHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 306.27, ALogP 3.93, HBA 5, HBD 0, PSA 61.81, QED 0.53
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)ccc2occc12
InChIKey: UGTDFAIKXQRVER-ZROIWOOFSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 338.32, ALogP 3.95, HBA 6, HBD 1, PSA 78.13, QED 0.44
Compound (SMILES): COc1ccc2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: NAMFTZBUZYVNST-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)OCO2
InChIKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.13, ALogP 1.11, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc([S+](C)[O-])cc1)N2C
InChIKey: YBLWMYFOFQPXMI-UEXOWVPHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 321.44, ALogP 2.16, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)(=O)=O)cc1)N2C
InChIKey: HAPMRZPBVFBVGL-UHDQLFAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.44, ALogP 1.83, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2
InChIKey: YDNOASAJYGOBQG-CPWXKJDLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 291.42, ALogP 2.81, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC(N3)[C@H]2C(=O)OC)cc1
InChIKey: RHZULZDFMYQLIX-UHDQLFAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 305.44, ALogP 3.2, HBA 4, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2CCCF
InChIKey: GBDCEJWZYYZILX-CCRGXQTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.49, ALogP 3.88, HBA 4, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3CCCF)cc1
InChIKey: LHOOAMLZVNHXAN-IOXAMRCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.51, ALogP 4.27, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SC)cc1)C2
InChIKey: KVHCMVHVGGEFGG-CCRGXQTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 331.48, ALogP 3.7, HBA 4, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2
InChIKey: SSYVIQKCLJMLJB-IOXAMRCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 345.51, ALogP 4.09, HBA 4, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SC)cc1)C2
InChIKey: AOCFDQDGDIOFRW-CCRGXQTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 333.5, ALogP 3.93, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C
InChIKey: NGSZLOCYHZRIMB-UHDQLFAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.44, ALogP 3.15, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2
InChIKey: XIHXZWUTKBABCV-IOXAMRCBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 347.52, ALogP 4.32, HBA 4, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: BYRGPNIGCQCEQB-INXRADFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 319.47, ALogP 3.54, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(C)C)cc1)N2C
InChIKey: ICUSSYNHQDIHBC-CCRGXQTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.5, ALogP 3.93, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(F)(F)F)cc1)N2C
InChIKey: UVNCBAMPWZRVGM-CPWXKJDLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.41, ALogP 4.04, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)c(Br)c1)N2C
InChIKey: NNQDGWJXUJCRBF-MENKECLHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 384.34, ALogP 3.91, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(OC)cc1)N2C
InChIKey: GNESBMMZVPTREH-UHDQLFAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc([S+](C)[O-])c(Br)c1)N2C
InChIKey: OMORUWMYPOOINH-YNYQRCFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5-HTT
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.34, ALogP 2.93, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
InChIKey: LBFJKAVSXZGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
InChIKey: AVVKIKWNABJSCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1
InChIKey: MSMQHCNIVJOKRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIKey: JWIJBMTZBIEELR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccccc2)c1
InChIKey: UQPGKXDGPCMIOX-MDZDMXLPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): COc1cccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)c1
InChIKey: LPRDFXAERLBTQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccccc2)cc1
InChIKey: AXTFYGWMYSVZKF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIKey: OYXKKTJMBBRJMX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: CRWGIKAUSJNKIC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)cc2)cc1
InChIKey: OFQPQJJVXCUPFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.38, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1
InChIKey: UQMCVDAPRKWQME-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccc(O)cc2)cc1
InChIKey: PGZFUFYKPUNVFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
InChIKey: CXBVXOMVANONBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1
InChIKey: RZUPIZSDKRTTHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: FKRZWNNFTCLNFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): COc1ccc(/C=C/c2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1OC
InChIKey: ACLOSINMMSLCHB-VOTSOKGWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.2, ALogP 7.29, HBA 4, HBD 0, PSA 55.84, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.36, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Cl)c1
InChIKey: XYVXWJDWSLYIMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 330.82, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccncc2)cc1
InChIKey: DWBDLRRSMVHYTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 319.39, ALogP 0.63, HBA 4, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccccc2)cc1
InChIKey: NTDZLFGRAUKENS-ZHACJKMWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 4.66, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: WZEUOZFLJDPKMG-SNAWJCMRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.14, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.14
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2cccc(O)c2)c1
InChIKey: CWOZAVNAEIIMQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): [3H]c1ccc([C@H](C)N/C(=N/C#N)Nc2cccc3ncccc23)cc1
InChIKey: PQYCRDPLPKGSME-MEVLSXKGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Binding affinity at rat P2X7 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: PQGMZYDYQJPUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.35, ALogP 0.37, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): COc1ccc(/C=C/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIKey: LJGBVEUBOGDWBB-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1
InChIKey: XXNGDPQKHJDHDN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
InChIKey: KVGHLXAKCYPEFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.27, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1OC
InChIKey: UROSCDVZSHWIDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(/C=C/c2ccccc2)cc1
InChIKey: ACXQAYBUGCBSSN-VOTSOKGWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1
InChIKey: NUIRGDYSUOJTOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(O)cc2)c1
InChIKey: TYJQTSNBDAHITD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.16, ALogP 6.59, HBA 3, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): CCCCC1NCCc2cc(Cl)c(OC)cc21
InChIKey: XYKYEUZINFOQBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 779.83 nM (pChEMBL 6.110000133514404)
Descriptors: MW 253.77, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCC1c2cc(OC)c(Cl)cc2CCN1C
InChIKey: VYAPXFMCGMTZHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 3767.04 nM (pChEMBL 5.420000076293945)
Descriptors: MW 267.8, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCC1NCCc2cc(Cl)c(O)cc21
InChIKey: ACJUSWFGYPTYCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 76.38 nM (pChEMBL 7.119999885559082)
Descriptors: MW 239.75, ALogP 3.42, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CCCCC1c2cc(O)c(Cl)cc2CCN1C
InChIKey: HEPGAIWFPSKHHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 395.37 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.77, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2)cc1
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 318.4, ALogP 1.24, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZPSXLDRGOUALHZ-AATRIKPKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 4.07, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): COc1cccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIKey: CNZNMDJWLSHLJZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.41, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: YDTATDXEIIVAQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2)cc1OC
InChIKey: YQHDDDLAABOHBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): COc1ccc(/C=C/c2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1OC
InChIKey: RDPYBBXRFUBMME-ONEGZZNKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.2, ALogP 7.29, HBA 4, HBD 0, PSA 55.84, QED 0.15
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: SNHDZSKBARVGQI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 6.14, HBA 0, HBD 2, PSA 31.58, QED 0.4
Compound (SMILES): CCCCC1NCCc2cc(O)c(Cl)cc21
InChIKey: UCHLMHDIBLECGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 239.75, ALogP 3.42, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: SHKRYSPHCKMQQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 6137.62 nM (pChEMBL 5.210000038146973)
Descriptors: MW 273.76, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C)C2c1ccccc1
InChIKey: VPOGKOASTNUXEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 287.79, ALogP 3.93, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: GPIKIQYFADSPRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1
InChIKey: ZHKKNZUQHSYYIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIKey: SYQXCJLRSLJMRQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 497.16, ALogP 6.3, HBA 4, HBD 2, PSA 77.84, QED 0.19
Compound (SMILES): COc1cccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)c1
InChIKey: NZFZSSRHOHMVFN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.19, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(F)c1
InChIKey: NPXJDOTWYYSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: DJMIPAXALMXBNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1ccc(CCc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1OC
InChIKey: SRSGBGGAMXGBMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(CCc2ccccc2)cc1
InChIKey: JTLNPSPMAIAAEY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Cl)c1
InChIKey: PCTUCNXXOLZRTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): COc1ccc(CCc2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)cc1OC
InChIKey: LTQWLFFFMURTIT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.22, ALogP 6.9, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: TXVRGWLYTBYDLP-OWOJBTEDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.14, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.14
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIKey: RQVFGVOHYJNEGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.38, ALogP 3.68, HBA 4, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): COc1cc2c(cc1Cl)CCNC2Cc1ccccc1
InChIKey: JWQPRNMHWLPRTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 968.28 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.79, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C)C2Cc1ccccc1
InChIKey: WRKSBRYMIBBVDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 1527.57 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.82, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIKey: TUMZBTITCWKZAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.38, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2Cc1ccccc1
InChIKey: SQICKVBXLWYACA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 66.37 nM (pChEMBL 7.179999828338623)
Descriptors: MW 273.76, ALogP 3.48, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(OC)cc(C(C)C#Cc3c(C)nc(N)nc3N)c2)cc1
InChIKey: SWYJGRLYDXSLBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QKQSFTLHFUZGOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.35, ALogP 1.05, HBA 7, HBD 3, PSA 116.51, QED 0.72
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at dopamine D1 receptor
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: MPLKOFSZQUCZEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): Cc1cccc(C2CN(CCCc3cn(CCCN4CCN(c5ncccn5)CC4)nn3)CCc3cc(O)c(O)cc32)c1
InChIKey: LFKIBYQDTRIPSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.75, ALogP 3.62, HBA 10, HBD 2, PSA 106.67, QED 0.27
Compound (SMILES): COc1ccc(OC)c(C(C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: CJBZIFQRSVRAHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.37, ALogP 1.71, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(-c2ccccc2)cc(C(O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: CUFQCEGEFHGSHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.42, ALogP 2.71, HBA 6, HBD 3, PSA 107.28, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: PSLDCUMPPHBRTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): Cc1cccc(C2CN(CCCc3cn(CCCN4CCN(c5nsc6ccccc56)CC4)nn3)CCc3cc(O)c(O)cc32)c1
InChIKey: DQLPWXJRZDXPLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 637.85, ALogP 5.44, HBA 10, HBD 2, PSA 93.78, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: QKQZLLMKRBCXLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 582.75, ALogP 4.41, HBA 9, HBD 2, PSA 90.12, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)C(C)C)cc(OC)c1OC
InChIKey: OHPJUBBWTNCBPF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.45, ALogP 2.77, HBA 7, HBD 2, PSA 105.51, QED 0.78
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(-c2c(C)cccc2C)c1
InChIKey: ZPKUFQIPDAOKAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.47, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: SNSXAUHNYLILPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 2.12, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: AOJOORYEHDDWCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.55, ALogP 5.08, HBA 5, HBD 2, PSA 87.05, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HZBOJNZTLUQBRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.43, ALogP 2.38, HBA 7, HBD 2, PSA 105.51, QED 0.79