lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(Cl)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SJXCYURBNYCYSS-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.99, ALogP 5.93, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1
InChIKey: OIRXCLYWWFWKSY-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.69, ALogP 3.95, HBA 7, HBD 0, PSA 81.93, QED 0.56
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc(=O)n3C)CC2)C1
InChIKey: BVQMTPGDMYCMMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 534.7, ALogP 3.38, HBA 7, HBD 0, PSA 67.25, QED 0.57
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nonc34)CC2)C1
InChIKey: CFVGQAQWOHALJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.68, ALogP 4.22, HBA 8, HBD 0, PSA 84.17, QED 0.46
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC
InChIKey: MTBQULNINNEDEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 507.52, ALogP 4.88, HBA 8, HBD 1, PSA 95.29, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(CN5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: OTGRWCKXTPMAJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.55, ALogP 5.1, HBA 8, HBD 1, PSA 78.22, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc1
InChIKey: YHHXQBNEOPDJIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.91, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)ccc1C(=O)N(C)C
InChIKey: CNRQOXNRQIWKIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.91, QED 0.44
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccc(Cl)cc2)c1
InChIKey: ZVZMGFDTIIAUDD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.76, ALogP 2.65, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): COc1cccc(N/N=C2\C(=O)NN=C2c2cccc(OC)c2)c1
InChIKey: BKQHWGMQXNFZBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccc(C#N)cc2)c1
InChIKey: DDERNVYHRJPPFX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.32, ALogP 1.87, HBA 6, HBD 2, PSA 98.87, QED 0.84
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccccn2)c1
InChIKey: JJMBOFARVWQPDV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2cccnc2)c1
InChIKey: PEZVLFYHDIBEKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccncc2)c1
InChIKey: QZDDJZBFQWSMTP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2cc(Cl)ccc23)cc1
InChIKey: GEIGJRHAFKZXJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470, ALogP 4.56, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2cc(Cl)ccc23)cc1
InChIKey: LIJZWTVWRGURPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470, ALogP 4.56, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1
InChIKey: USVKRQOVITXFAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499, ALogP 3.03, HBA 8, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: DTLFTOVNXQIWQE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 528.03, ALogP 4.11, HBA 9, HBD 0, PSA 106.76, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cn(C2CCNC2)c2ccccc12
InChIKey: QVDOCCNOCBQREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.48, ALogP 4.16, HBA 4, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1
InChIKey: FXHPFKQLFZFAMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.51, ALogP 4.5, HBA 4, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): O=S(=O)(c1cn(C2CCNC2)c2ccccc12)c1cccc2cccnc12
InChIKey: DYBDWJMYDAUKFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.47, ALogP 3.56, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc4cccnc34)c3ccccc32)C1
InChIKey: AJEWXUIXKDZAJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 2 hrs
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 391.5, ALogP 3.9, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: GUMCVDVWBMLUSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.54, ALogP 7.08, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: AZSKJKSQZWHDOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.1, ALogP 5.72, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: LFTMQJKIJXUZLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.12, ALogP 5.18, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: SFAXUTJKZSKGCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.08, ALogP 6.19, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(NC2CCCC2)ncn1
InChIKey: UNXZSIPDGFTOFF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 298.35, ALogP 2.79, HBA 5, HBD 3, PSA 87.14, QED 0.76
Compound (SMILES): CN(c1ccccc1)c1cc(C(=O)Nc2ccc(O)cc2)ncn1
InChIKey: IGFUGPMNBWRTTB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.35, ALogP 3.2, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)Nc2ccc(O)cc2)ncn1
InChIKey: CQKLVBPHLDZQRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.35, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCCC2)ncn1
InChIKey: GBLRSAQQHUKUBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.43, ALogP 3.88, HBA 5, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc(O)cc2)ncn1)C1CCCCC1
InChIKey: UDFOJJYFSUBZEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.4, ALogP 3.2, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1
InChIKey: FNJQXCOVHUVDTB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.43, ALogP 3.51, HBA 5, HBD 2, PSA 78.35, QED 0.83
Compound (SMILES): NC(=O)c1nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)no1
InChIKey: MGZSIZGOSXVCNX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 356.3, ALogP 2.24, HBA 6, HBD 1, PSA 94.48, QED 0.9
Compound (SMILES): NC(=O)c1n[nH]c(N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIKey: QRPLDPMGPWGQNY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.32, ALogP 1.97, HBA 5, HBD 2, PSA 97.13, QED 0.87
Compound (SMILES): NC(=O)c1cc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)no1
InChIKey: OJOZNLJWPOYUSO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.32, ALogP 2.84, HBA 5, HBD 1, PSA 81.59, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: UTVXGMXIEZCHNS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.44, ALogP 2.86, HBA 6, HBD 1, PSA 85.52, QED 0.84
Compound (SMILES): O=C1CCCN1c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: ZICOCMKZEGRURQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.45, ALogP 4.34, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): N#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCC2)nc1
InChIKey: NWHAGGKCCOGQQS-PKNBQFBNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 317.39, ALogP 4.2, HBA 4, HBD 1, PSA 65.78, QED 0.66
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cn2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: AURAUMNYCSFCEU-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.95, ALogP 4.87, HBA 3, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ZKMQYKBYHFLJRB-HNNXBMFYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.52, ALogP 4.42, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccncc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: DEJJOJYOGXNYJR-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.5, ALogP 4.22, HBA 3, HBD 1, PSA 69.3, QED 0.54
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccn3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: HDGFLGFRUPHOPP-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.5, ALogP 4.22, HBA 3, HBD 1, PSA 69.3, QED 0.54
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: ZAJKPBWRIZUMLP-CSGUBPAMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.56, ALogP 4.21, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): Cc1nnc(C)n1[C@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CCOCC3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: WKSLSTLBQGAPKU-AICRDVKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.61, ALogP 3.59, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: FPQLFTVJQPJHLM-ZHNPGRLGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.58, ALogP 3.2, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: FSUNPRNCIQNHCF-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.59, ALogP 5.48, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: VOSDFYYUBRRDPZ-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 5.19, HBA 6, HBD 1, PSA 87.95, QED 0.39
Compound (SMILES): CN1c2ccc(OC(=O)NCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: GIMROWNJLOPMDK-XCZPVHLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.58, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: GYECRVSSPZVULV-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nsnc34)CC2)C1
InChIKey: JFDYBDBDEYOYGM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 561.75, ALogP 4.69, HBA 8, HBD 0, PSA 71.03, QED 0.43
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccnc34)CC2)C1
InChIKey: QSMGPBMTUXHUNI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 555.72, ALogP 4.62, HBA 7, HBD 0, PSA 71.03, QED 0.44
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4c3)CC2)C1
InChIKey: PXKLEJCHPGUZTI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.68, ALogP 4.22, HBA 8, HBD 0, PSA 84.17, QED 0.46
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4n3)CC2)C1
InChIKey: ZRYOTPJBMKOUMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 546.67, ALogP 3.61, HBA 9, HBD 0, PSA 97.06, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIKey: MBBPTMKXDHVDSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.55, ALogP 5.36, HBA 6, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)cc1C
InChIKey: JPVQJSNRDPPJID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.53, ALogP 5.02, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIKey: LFIZDKRIFIBADR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.63, ALogP 4.77, HBA 7, HBD 1, PSA 74.08, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIKey: CCYLXRZCCYTEPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.65, ALogP 5.34, HBA 7, HBD 2, PSA 82.87, QED 0.25
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccc(C(=O)O)cc2)c1
InChIKey: GSBQJMSQAHCNRX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 338.32, ALogP 1.7, HBA 6, HBD 3, PSA 112.38, QED 0.72
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccc(N(C)C)cc2)c1
InChIKey: HNJSMMNHEPKWIB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.38, ALogP 2.06, HBA 6, HBD 2, PSA 78.32, QED 0.82
Compound (SMILES): COc1cccc(C2=NNC(=O)/C2=N\Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: ODOJOGLDIVFJBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.42, ALogP 1.83, HBA 7, HBD 2, PSA 87.55, QED 0.77
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(Cl)c2)cc1
InChIKey: UGMBTNRAIWIZNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 328.76, ALogP 2.65, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(Cl)cc2)cc1
InChIKey: ZLZASTWWINMMOV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.76, ALogP 2.65, HBA 5, HBD 2, PSA 75.08, QED 0.85
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIKey: VFTBFRIDYNQADB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.53, ALogP 4.52, HBA 6, HBD 1, PSA 60.96, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1-3
InChIKey: GJCXYXVZACAMCV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)C1
InChIKey: PMTIMIVNFXXNQK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 528.03, ALogP 4.11, HBA 9, HBD 0, PSA 106.76, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: ZEVXIPJLYJUDCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470, ALogP 4.62, HBA 7, HBD 0, PSA 80.46, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: SSVJUEGVVUMQMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499, ALogP 3.08, HBA 8, HBD 1, PSA 123.55, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: OPBHFQKQEBTAKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.03, ALogP 4.16, HBA 9, HBD 0, PSA 106.76, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: MAOOLDXOCHBHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 527.11, ALogP 6.11, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: KZWBOSLLKMNBLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 533.16, ALogP 6.64, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: OZHJLELZQHCGSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 2, PSA 51.37, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: NUHJBHFWIFYLHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.62, ALogP 4.56, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccc(O)cc2C)ncn1)C1CCCCC1
InChIKey: ZNFTXQFGUIKQQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.45, ALogP 3.9, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: ZFOJVKYNXYNDCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.49, ALogP 4.29, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc(O)cc2)ncn1
InChIKey: UWKRVWBQFLKJHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.39, ALogP 3.06, HBA 5, HBD 2, PSA 78.35, QED 0.77
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: BGHQPXFERWTACA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.4, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)cc1F)c1cc(NC2CCCCC2)ncn1
InChIKey: JZXLMCFEWWWVCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.36, ALogP 3.32, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): NC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: UBDSEVWWOAKNKK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.4, ALogP 3.7, HBA 5, HBD 2, PSA 80.48, QED 0.84
Compound (SMILES): COC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIKey: SLWPPOJXOVDYRG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.41, ALogP 4.39, HBA 6, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): Cc1nnc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)s1
InChIKey: QMSZVDLJWFWYRD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.49, ALogP 5.04, HBA 7, HBD 0, PSA 51.14, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncco3)s2)CC1
InChIKey: AKNZNOUVMDGJGW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.41, ALogP 4.86, HBA 6, HBD 0, PSA 51.39, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3nnco3)s2)CC1
InChIKey: DMXFJXOYVJXHHZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA addition measured after 60 mins by HPLC based scintillation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.39, ALogP 4.26, HBA 7, HBD 0, PSA 64.28, QED 0.66
Compound (SMILES): O=C(/C=C\c1ccccc1Cl)N1CCC(Nc2ccc(F)cc2)C(F)C1
InChIKey: YKHOQWSHUIFCJZ-YHYXMXQVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 expressed in CHO cells assessed as inhibition of SFLLR-NH2-induced calcium release by FLIPR assay
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.83, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccnc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MHGREHPRCJCUIW-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.5, ALogP 4.22, HBA 3, HBD 1, PSA 69.3, QED 0.54
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ORTRFLDHPXAUHU-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.53, ALogP 4.28, HBA 4, HBD 1, PSA 69.3, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: MCYVQVBLGCFWKE-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 244.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.52, ALogP 4.43, HBA 4, HBD 1, PSA 82.44, QED 0.51
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cn[nH]c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: VMKBNLCHMKVTEY-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.48, ALogP 3.54, HBA 3, HBD 2, PSA 85.09, QED 0.54
Compound (SMILES): Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CC(F)(F)C3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: ZAJKPBWRIZUMLP-YDLSIGKMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.56, ALogP 4.21, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CCOCC3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: WKSLSTLBQGAPKU-VRUIKYSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.61, ALogP 3.59, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): Cc1nnc(C)n1[C@@H]1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)C[C@@H]2C1
InChIKey: FNBMOVWCGOAXSU-VRUIKYSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]RANTES from human CCR5 receptor coexpressed with Galphai6 in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.61, ALogP 4.99, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): CN1c2ccc(OC(=O)NC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: SRVYFUQBPJZPMS-BDYUSTAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 433.6, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1c2ccc(OC(=O)NCC3CCCCC3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: OSMWANBXVVPETF-XCZPVHLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.62, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: DLFUUJGZDKWHQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.92, ALogP 6.56, HBA 4, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: PONILUFZRIPFJP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.47, ALogP 6.05, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C1
InChIKey: LAGLXUYHYIDDKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 562.74, ALogP 4.08, HBA 9, HBD 0, PSA 83.92, QED 0.44
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccnc4n3)CC2)C1
InChIKey: AIEPZCFSGUKURU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 556.71, ALogP 4.02, HBA 8, HBD 0, PSA 83.92, QED 0.45
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cc4nccnc4cn3)CC2)C1
InChIKey: NVPXSSPNYHRGBA-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 556.71, ALogP 4.02, HBA 8, HBD 0, PSA 83.92, QED 0.45
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1
InChIKey: DBXBILMEEVCMPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.7, ALogP 3.72, HBA 8, HBD 0, PSA 75.44, QED 0.47
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3cccc4nccn34)CC2)C1
InChIKey: SKBUEWJIXHHCOK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 543.71, ALogP 4.33, HBA 7, HBD 0, PSA 62.55, QED 0.46
Compound (SMILES): Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey: NDFXSHIIGXVOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 486.32, ALogP 4.25, HBA 9, HBD 4, PSA 160.57, QED 0.16
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(OC)c2)cc1
InChIKey: HGOPLFLDDUEUQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 324.34, ALogP 2.01, HBA 6, HBD 2, PSA 84.31, QED 0.82
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(C#N)cc2)cc1
InChIKey: BPILOVLATXHFDI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 319.32, ALogP 1.87, HBA 6, HBD 2, PSA 98.87, QED 0.84
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccnc2)cc1
InChIKey: IJGDAJQBJGDGGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83