lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1
InChIKey: FYAAXXKZZZOCHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells assessed as effect on ionic current by patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.54, ALogP 4.78, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1
InChIKey: UVNBMNWTGOQKQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 431.52, ALogP 3.36, HBA 7, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): COCCOCC#Cc1cc(-c2n[nH]c3c2C(=O)c2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIKey: YACXOXQTGJXYNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.6, ALogP 3.11, HBA 7, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: HGFXSKQDBRUULO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N(C)Cc2ccc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)s2)c1
InChIKey: NEJMZWVLFRWQSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(Cl)cccc32)cc1
InChIKey: NMSQRSDUTSVSBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OPEFANHGJWQXDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.52, ALogP 3.97, HBA 4, HBD 5, PSA 145.37, QED 0.26
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1
InChIKey: MUTKNBYEVNZQBV-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.9, ALogP 5.35, HBA 6, HBD 2, PSA 104.11, QED 0.45
Compound (SMILES): Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1
InChIKey: SCJWBYXWZGMQHS-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Activity at rabbit bradykinin B1 receptor assessed by FLIPR assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 490.93, ALogP 5.92, HBA 7, HBD 2, PSA 116.73, QED 0.33
Compound (SMILES): CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1
InChIKey: HZSQCVIQVSEACA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.34, ALogP 3.11, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1
InChIKey: NIQLDGOLJPELPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.44, ALogP 1.61, HBA 7, HBD 2, PSA 97.18, QED 0.86
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.31, ALogP -1.02, HBA 9, HBD 4, PSA 138.82, QED 0.51
Compound (SMILES): CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1
InChIKey: WVBVFBWFVVPNPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.47, ALogP 1.92, HBA 7, HBD 2, PSA 97.18, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: ZFBASLSZDCISGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 255.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 289.34, ALogP 3.77, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: GFLZXPLJINFGKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIKey: UBJLQDSZSYHXLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 317.39, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: AZXIPRTZIQWIHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.37, ALogP 4.16, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-YARURSILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Nc1cccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc12
InChIKey: BAYMNCHSODLCJV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.38, ALogP 2.92, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: DOWSJIIZLUFMFM-DAFODLJHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Thio S Fluorometry Assay: The Thio S fluorometry assay as a primary screening method to identify tau protein aggregation inhibitors from our small molecule library. Aggregated tau fibrils were prepared in the presence of equimolar ratios of TauRD and heparin (10 μM each) in 20 mM Na-phosphate buffer, pH7.4. The reaction mixture was incubated at 37° C. with shaking (800-1000 rpm) for 22-24 hr (or for 3 days). In the Thio S inhibition assays, test compounds at 0, 0.1, 1, 10 and 100 μM were added at time 0 into the reaction containing TauRD and heparin. The same reaction mixture (+/− increasing concentrations of compounds) but without TauRD were also set up in parallel to serve as background controls. For all test compounds background fluorescence readings were very low, usually <5% of those of the TauRD-containing wells. For each compound, the IC50 was calculated using Prism version 5 software (GraphPad Software) by nonlinear regression [(Log [inhibitor] vs. normalized response; variable slope)].
Measurement: IC50 = 21440 nM (pChEMBL 4.670000076293945)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: HNLISXDOJMLKAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.61, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(=O)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: NTIASQFANBLTMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substance P-induced contraction of Dunkin-Hartley guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.62, ALogP 4.77, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substance P-induced contraction of Dunkin-Hartley guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=S(=O)(O)c1cc(/N=[N+](\[O-])c2cc(S(=O)(=O)O)c3ccccc3c2)cc2ccccc12
InChIKey: JOYRCGQZVNLGGX-DQRAZIAOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.47, ALogP 4.41, HBA 6, HBD 2, PSA 147.17, QED 0.2
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2O)CC1)NC1CCCc2ccccc21
InChIKey: JYEKEEYIUIJIPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.59, ALogP 4.27, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): Cc1cc(N)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChIKey: XXZDPVOWJBCNQC-FMQUCBEESA-N
Target: Sentrin-specific protease 1/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 421.46, ALogP 3.64, HBA 7, HBD 3, PSA 159.48, QED 0.33
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2Cl)CC1)NC1CCCc2ccccc21
InChIKey: OVYNZBZCWFALNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.03, ALogP 5.22, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NC1CCCc2ccccc21
InChIKey: ZBUOQRCOVPVZEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 450.58, ALogP 4.47, HBA 5, HBD 1, PSA 78.72, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: JINXBCRENWAIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substance P-induced contraction of Dunkin-Hartley guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.61, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: OPNMLXKOFJADTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.59, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O
InChIKey: BRCWHTNRFUVIQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.37, ALogP 3.87, HBA 6, HBD 4, PSA 149.2, QED 0.28
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
InChIKey: ARYCMKPCDNHQCL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZQNARVKYKGBJES-YNHSGCSHSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human recombinant soluble adenylyl cyclase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.53, ALogP 5.87, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12
InChIKey: ZJZSQGDOCUHCCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)c(S(=O)(=O)O)c3)sc2c1
InChIKey: OINIYAOVPXPWNV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.52, ALogP 4.35, HBA 6, HBD 3, PSA 122.38, QED 0.32
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: FMMHCRVDJPIDBV-RGEXLXHISA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 483.64, ALogP 5.45, HBA 7, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YHIIYOQGBHJAFL-WQRHYEAKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.53, ALogP 4.13, HBA 6, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: JUQHQGUXCHFPCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C\c1ccc(O)c(O)c1
InChIKey: RFLYKJDOCKZJGW-GRSHGNNSSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94083 nM (pChEMBL 4.026000022888184)
Descriptors: MW 397.42, ALogP 1.89, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)C(C5)[C@]4(O)C3)CCCC2
InChIKey: KMIKXCSNMIPVHA-OZCDKMRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 446.59, ALogP 3.79, HBA 5, HBD 2, PSA 57.86, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: AKTDXAZSQRKUBF-JYBLDVITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.63, ALogP 4.18, HBA 5, HBD 2, PSA 57.86, QED 0.7
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1
InChIKey: DAOCXHQUKAUQNJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.41, ALogP 3.15, HBA 5, HBD 4, PSA 115.73, QED 0.54
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CCCCC4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: YBCPRAGWOJKBRH-OSLYBJCVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.71, ALogP 5.35, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CCc4ccccc4)CCCC5)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: UTELNNIXGGIXPC-PJRPWTOZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.69, ALogP 5.01, HBA 5, HBD 2, PSA 57.86, QED 0.49
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2C)CCCC4)C[C@@]3(O)C1C5
InChIKey: FITWJUAGQFUQPT-OSHIAZECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.5, ALogP 2.53, HBA 5, HBD 2, PSA 57.86, QED 0.72
Compound (SMILES): NC(=O)c1nc(F)cnc1O
InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.1, ALogP -0.58, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(C)C(C5)[C@]4(O)C3)CCCC2
InChIKey: JILRUXVVISWBOM-DYZJZLFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 406.53, ALogP 3.01, HBA 5, HBD 2, PSA 57.86, QED 0.76
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2Cc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: IEAHEBXTBRYCRM-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1754 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.6, ALogP 4.04, HBA 5, HBD 2, PSA 57.86, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ARAIBEBZBOPLMB-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CC2CCCCC2)CCCC4)C[C@@]3(O)C1C5
InChIKey: XZRPKQLMWUXWPM-JYBLDVITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.65, ALogP 4.57, HBA 5, HBD 2, PSA 57.86, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-SHWKFHJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)cc1)N2C
InChIKey: QUSLQENMLDRCTO-SHWKFHJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4c(n2CCc2ccccc2)CCCC4)C[C@@]3(O)C1C5
InChIKey: LQQGHYQRJMGRFW-XJHIRHBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.62, ALogP 4.23, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-SHWKFHJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-SHWKFHJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-SHWKFHJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: RFMIKMMOLPNEDG-QVUDESDKSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was evaluated for inhibition against the GC1 extended spectrum Class C beta-lactamase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
InChIKey: VIZMVONYWAFVSZ-VBKFSLOCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.99, ALogP 4.68, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)o1
InChIKey: ZZLSMGIQFLTTCF-ZHZULCJRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.6, ALogP 5.29, HBA 7, HBD 1, PSA 88.57, QED 0.25
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-FGDMXMHKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Oc1ccc(Cl)c2cccnc12
InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 179.61, ALogP 2.59, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: GPTXWRGISTZRIO-UHFFFAOYSA-N
Target: Vacuolar aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14904
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically LAP4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1873, AID1908, AID2023, AID2271, AID2621, AID2745, AID2757]
Measurement: EC50 = 5385 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.08, ALogP 3.56, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.66, ALogP 0.51, HBA 11, HBD 7, PSA 205.76, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)c2cccnc12
InChIKey: ZDASUJMDVPTNTF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.95, ALogP 3.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
Target: Putative uncharacterized protein atpE (SINGLE PROTEIN), Mycolicibacterium smegmatis
UniProt: Q5TIX5
Assay: Inhibition of Mycobacterium smegmatis MC2 155 ATP synthase subunit c-mediated ATP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.52, ALogP 7.13, HBA 4, HBD 1, PSA 45.59, QED 0.22
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: OFVLGDICTFRJMM-WESIUVDSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-GRAKBVBRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DSIACOJIIGFHHZ-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing LLC-PK1 cells
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against human enzyme thymidylate synthase derived from either HeLa or KB cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCc1cc(C(N)=S)ccn1
InChIKey: AEOCXXJPGCBFJA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.25, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1
InChIKey: SRVJKTDHMYAMHA-WUXMJOGZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.3, ALogP 0.81, HBA 3, HBD 3, PSA 79.51, QED 0.41
Compound (SMILES): Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.5, ALogP 1.98, HBA 7, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against recombinant Pneumocystis carinii TS
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-NGVXBBESSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity against dihydrofolate reductase(DHFR) isolated from L1210 murine leukemia cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): N#CC(C#N)=NNc1cccc(Cl)c1
InChIKey: UGTJLJZQQFGTJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 204.62, ALogP 2.16, HBA 4, HBD 1, PSA 71.97, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-RWDRXURGSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1620.69
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FANCTJAFZSYTIS-IQUVVAJASA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.72, ALogP 6.26, HBA 4, HBD 3, PSA 81.38, QED 0.45
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccccc3)no2)cc1-c1ccccc1
InChIKey: PJHDZYVIURRTBF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.37, ALogP 6.15, HBA 4, HBD 0, PSA 38.92, QED 0.43
Compound (SMILES): FC(F)(F)c1sc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1-c1ccccc1
InChIKey: UDLYEMLMPPYKCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.26, ALogP 7.46, HBA 4, HBD 0, PSA 38.92, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIKey: LBWDNZCDWOZSOL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Antagonist activity at rat homomeric recombinant GluR4 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.63, ALogP 4.37, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)c1
InChIKey: OYMNPJXKQVTQTR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.37, ALogP 7.17, HBA 4, HBD 0, PSA 38.92, QED 0.32
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
InChIKey: QGDUQFMYMKUVHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.49, ALogP 5.67, HBA 6, HBD 1, PSA 79.46, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1S(=O)(=O)O
InChIKey: FUZOGGHSNBXLIL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Antagonist activity at rat homomeric recombinant GluR4 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.66, ALogP 3.99, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nnn[nH]1
InChIKey: KPIUSQVXLDOKOG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Antagonist activity at rat homomeric recombinant GluR4 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.63, ALogP 3.93, HBA 4, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: BPANWCJVYBGZFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 5.92, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1-c1nc(=O)o[nH]1
InChIKey: BIAYVBTUMYRJBI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Antagonist activity at rat homomeric recombinant GluR4 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.63, ALogP 4.09, HBA 4, HBD 3, PSA 100.02, QED 0.61
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(C(F)(F)F)c2)C1
InChIKey: ZGGLMGHJHZWEKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.48, ALogP 6.55, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Br)c2)C1
InChIKey: BDXDATLHTUEDJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.37, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: AHFAXNLVTHDCEY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.92, ALogP 6.18, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(F)c2)C1
InChIKey: LSXRZLMJNWYNPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 5.67, HBA 4, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: ASTHITQJQQXIDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CVKVCJXTRKKPRQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 6.09, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): COc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: CRSDAUWBRRWRFZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.5, ALogP 5.54, HBA 5, HBD 1, PSA 59, QED 0.46
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)cc(C)c1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIKey: WGFVGWMDSCSXKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 6.15, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
InChIKey: FUYHNARLSZKQAR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.33, ALogP 3.83, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2cc(Cl)c(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1
InChIKey: ZEWHUZLAFGAHQV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.37, ALogP 6.84, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: WHQCHUCQKNIQEC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.09, ALogP 5.46, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 379.48, ALogP 4.04, HBA 4, HBD 4, PSA 113.01, QED 0.17
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(C(=O)O)C2)cc1
InChIKey: JXGNTXCFTVWCAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 331.5, ALogP 4.89, HBA 2, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): CCCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OVHZTRSKNATTNM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.47, ALogP 4.5, HBA 2, HBD 1, PSA 40.54, QED 0.61