lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: QUUSSZWUXRDTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Affinity towards cloned Dopamine receptor D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): CCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NZJHFPDRRKJWFO-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Noncompetitive inhibition of MRP4-mediated E2-17betaG transport in human MRP4 expressing HEK293 cells by Dixon plot
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 433.97, ALogP 2.92, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): c1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: LHAAPZJTEBPKBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): COc1cc2ccccc2cc1-n1ccnc1
InChIKey: HDJQGQGNKJFUSV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIKey: OIHHELVXIPDXIK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 2.32, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MVEXLQMDJOVCFZ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJFAJGZOLWWKBV-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIKey: SOAPFIVAYXWGKD-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 309.35, ALogP 2.2, HBA 4, HBD 0, PSA 75, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LMOLTVREAPCOOR-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(O)cc2)cc1
InChIKey: NGUFATXOGLRQTH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VQAPSMWGGKSMKB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
InChIKey: SPIXUCBYSFERMW-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: QUSHLFKUHGFZFA-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: MLUHCMRZZNXKAQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZYQKSSGGSWACEA-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.32, ALogP 2.6, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: JTZACODMRDSWHQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIKey: WJSBSGFLLJDNNO-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 15-lipoxygenase obtained from soybean
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: HGRPPZKIXIZLRX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 385.48, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea-pig cerebral cortex sigma 1 receptor after 150 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: AGUZAIMBKPZTGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 424.35, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)nc2)CC1
InChIKey: DOVTZHSQYCZIIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
InChIKey: YILNPRPYCRADTF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(F)n2)CC1
InChIKey: VQBXPTGVNAAIHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1
InChIKey: HZYGVALVFFNNGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XOZFOKIHXFIGLO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)NC1=O
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1031.27
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: FGJYYZXNIMNFLL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 using CHO cell line and [3H]-spiperone as radioligand 
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.4, ALogP 4.01, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccccc2)cc1Cl
InChIKey: POUXOERQTVYJPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.86, ALogP 1.28, HBA 5, HBD 4, PSA 161.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIKey: QGHSHYIQOYQWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 399.27, ALogP 0.75, HBA 7, HBD 2, PSA 132.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(N[S+]([O-])c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BEULGLCETLDRNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 349.38, ALogP 0.23, HBA 9, HBD 2, PSA 164.17, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ONXVIWURXZZGRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 274.28, ALogP 0.03, HBA 7, HBD 2, PSA 128.18, QED 0.76
Compound (SMILES): N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: AWLCGHPEKZDBDT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition against Cytochrome P450 2D6 prepared from baculovirus-infected insect cells using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.79, ALogP 4.1, HBA 5, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: IAOGIUYLCUOQQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor of human caudate
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): NC(=O)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: GQCGJUPPZILNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition against Cytochrome P450 2D6 prepared from baculovirus-infected insect cells using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.81, ALogP 3.07, HBA 5, HBD 3, PSA 105.55, QED 0.57
Compound (SMILES): O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1
InChIKey: SAUCOGITCIJPAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition against Cytochrome P450 2D6 prepared from baculovirus-infected insect cells using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7- methoxy-4-methylcoumarin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.82, ALogP 3.14, HBA 7, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KPLRLDFXFOARQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 250.3, ALogP -0.29, HBA 4, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUBGOIMLFMYWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.36, ALogP 2.04, HBA 4, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1
InChIKey: AKLUFDPGZLGUIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.43, ALogP 2.23, HBA 3, HBD 3, PSA 84.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCC)B(O)O
InChIKey: AMRJCHSFSMUSAG-VHSXEESVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 244.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)C(C)C)B(O)O
InChIKey: DPVYMNCQRPIQEA-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 230.12
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibitory activity against 5-hydroxytryptamine 7 receptor in human
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCN)B(O)O
InChIKey: NXACEUWQZHJCCT-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.13
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
InChIKey: KSYMELKKLOFABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5-HT6 receptor (unknown origin)
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 236.75, ALogP 3.23, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibitory activity against 5-hydroxytryptamine 7 receptor in human
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: KYIRAKNWGLQGKF-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 228.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: ISAYLDPRTPLQPU-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 215.06
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-SFYZADRCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.07
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 188.04
Compound (SMILES): C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1
InChIKey: IAUMSVMHUGIVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-RITPCOANSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 186.02
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MKNGJNHUZSCTJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.98, ALogP 5.47, HBA 7, HBD 1, PSA 72.4, QED 0.38
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CC)B(O)O
InChIKey: INMYVQXGWVHEKG-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 216.09
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCC)B(O)O
InChIKey: XXFWXPTVDDISDU-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.12
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NC3CCCCC3)cnc2n1
InChIKey: WDOGTDLSUBIDBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.37, ALogP 2.64, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NCc3ccccc3)cnc2n1
InChIKey: JOECIIRHZUATDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 307.35, ALogP 2.5, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: JEXLPLDYRYUENX-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.65, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: PXRKUDZYCJZQBB-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.65, ALogP 6.72, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: TVYCDYDWZLPFMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.76, ALogP 2.5, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WNFUASCGEDHFRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.31, ALogP 1.85, HBA 5, HBD 3, PSA 101.13, QED 0.68
Compound (SMILES): CC(CNC(=O)[C@@]1(C)CCC[C@]2(C)c3ccccc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIKey: FCQLLWXAPLXYQV-HQMADOEBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.65, ALogP 6.82, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: ZJPIFOVRFHBVNC-KZQOYIJHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C[C@]1(C(=O)N2CCC3(C=Cc4ccccc43)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: YOBSSBAJFVWQAA-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.62, ALogP 6.28, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): C[C@]1(C(=O)N2CCCC(c3ccccc3)C2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: KCTVTEAWWHOHNZ-MYKDWEDJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): C[C@]1(C(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: IEPOYBLCAUUPJP-GDCRIOODSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.61, ALogP 5.56, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: RFGMOPNIYZVCFS-ZJGIAAPESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.63, ALogP 6.24, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1
InChIKey: QRUPNIJLOWMQBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): C[C@]1(C(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: FYECAKXFUFMVEN-RRWSZUJYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.62, ALogP 6.44, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)cnc2n1
InChIKey: ZHONSKVMKNREJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.75, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])c(Cc3ccccc3)cnc2n1
InChIKey: GFTOIPQCHLKALF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 275.32, ALogP 4.47, HBA 3, HBD 0, PSA 74.54, QED 0.4
Compound (SMILES): Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1
InChIKey: JNNOALSYCGYTDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 266.37, ALogP 3.82, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)c(Cc3ccccc3)cnc2n1
InChIKey: RHHLBQWOANJNGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.27, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cc1ccc2c(NN)c(Cc3ccccc3)cnc2n1
InChIKey: DJJCXLWOUHOPRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.81, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1
InChIKey: TVGXHFOPOIUKGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.75, ALogP 3.89, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2nc(C)ccc2c1O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 13678 nM (pChEMBL 4.860000133514404)
Descriptors: MW 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: MRUDLHYHNREGHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.33, ALogP 2.57, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: BCPIVBRTJNYLEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.77, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCOCC3)cnc2n1
InChIKey: JSMGSYKGVHOBBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 0.62, HBA 6, HBD 2, PSA 87.58, QED 0.84
Compound (SMILES): C[C@]1(C(=O)OCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: KMEJLXYWBXIHMZ-JRFVFWCSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 364.49, ALogP 5.15, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCN(C)CC3)cnc2n1
InChIKey: PFSDRKNZQWWEQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 301.35, ALogP 0.54, HBA 6, HBD 2, PSA 81.59, QED 0.84
Compound (SMILES): C=CCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: WJRBGHXSPIFNBU-RLLQIKCJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.43, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DIWGSLNGJZKMCD-NRSPTQNISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.45, ALogP 4.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCCCC3)cnc2n1
InChIKey: UAOHPZFNVPCRPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.35, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCC(C)CC3)cnc2n1
InChIKey: LJEDDMCIFWLERA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 299.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCC(C)C)cnc2n1
InChIKey: XPPSZUBTUCEBEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.34, ALogP 2.42, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: OGWPEHWENJNJMA-FCEUIQTBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.48, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): C[C@]1(C(=O)NCCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DYNZVVWJZHKCKP-GPXOXTDOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.53, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(F)cc3)cnc2n1
InChIKey: QMAMYFKQVIXZAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.32, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: BCUYZUSIUCGMDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.35, ALogP 2.58, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): C[C@]1(C(=O)NC2CC3CCC2C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QFGBXMNKPLHDLK-SMPAFLLBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.53, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DHBIWVAWNUNKJG-WPKHNGPTSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.63, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: CWPSZVWRTWBHKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.35, ALogP 2.88, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCc3ccccc3)cnc2n1
InChIKey: NOPDFTZVAJQFFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIKey: AEORYXMWRGDQDS-LIFQUHLFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.65, ALogP 6.12, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CC1(C)C2CCC(NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)C1C2
InChIKey: GREUENDQALGMMV-XSYRNFCJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.59, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccco3)cnc2n1
InChIKey: YTAXNXDGKHGYIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.29, ALogP 2.17, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC(C)c3ccccc3)cnc2n1
InChIKey: MSQYTUVOQBAORZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of human striatal membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 307.35, ALogP 3.13, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)[C@@]1(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]13)C2(C)C
InChIKey: AWFKUZKMHLKRBA-LRZFQQLUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.61, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: YYIDRXGXLIOEDJ-DXYQEDLISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.6, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: GBNHOQWDXVLAFY-SRYDNDORSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.6, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CCOC(=O)C12CC3CC(CC(NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)(C3)C1)C2
InChIKey: DYTISOKVYHWYCW-ZOQHKRPUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.66, ALogP 5.42, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QBUILYGRQMFSAV-MCUVCGQJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.65, ALogP 6.36, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: LGOMWSIGEIXWPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 4 expressed in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 4 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 3.32, HBA 6, HBD 1, PSA 88.69, QED 0.67
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 9219.91 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.38, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: BUBRUGRTGCDHOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 4 expressed in CHO cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: QTKLDIPKJJAYHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 4 expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.47, ALogP 4.26, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)cc1
InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory concentration against methionine aminopeptidase 1
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccccc1-c1c[nH]nn1
InChIKey: UCFUJBVZSWTHEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccccc1-c1c[nH]nn1
InChIKey: DXFUGJOFNXTOGO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.48, HBA 3, HBD 1, PSA 50.8, QED 0.75