lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC(C)c3ccccc3)cnc2n1
InChIKey: MSQYTUVOQBAORZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.35, ALogP 3.13, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)[C@@]1(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]13)C2(C)C
InChIKey: AWFKUZKMHLKRBA-LRZFQQLUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.61, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: YYIDRXGXLIOEDJ-DXYQEDLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.6, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Sc2ccncc2)CCC1
InChIKey: GUFUFYFRTYYYNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.41, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.78
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Oc2ccncc2)CCC1
InChIKey: MIIYQQFUHBXFKC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 276.34, ALogP 3.39, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: GBNHOQWDXVLAFY-SRYDNDORSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 407.6, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Nc2cccnc2)CCC1
InChIKey: WRGWVZSYGZNHDX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 3418 nM (pChEMBL 5.46999979019165)
Descriptors: MW 275.36, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Oc2cccnc2)CCC1
InChIKey: QWERJDMEHCRBGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 276.34, ALogP 3.39, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Clc1cncc(OC2C=C(C#Cc3ccccn3)CCC2)c1
InChIKey: PQYUZQUNWXAGHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.78, ALogP 4.04, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): CCOC(=O)C12CC3CC(CC(NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)(C3)C1)C2
InChIKey: DYTISOKVYHWYCW-ZOQHKRPUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.66, ALogP 5.42, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QBUILYGRQMFSAV-MCUVCGQJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 435.65, ALogP 6.36, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(Nc2ccc3ccccc3c2)CC1
InChIKey: GXNDHQVYOXLGFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.43, ALogP 5.18, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(NC2CCCC2)CC1
InChIKey: YIDWDVLMCROUKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.39, ALogP 3.44, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: LGOMWSIGEIXWPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 3.32, HBA 6, HBD 1, PSA 88.69, QED 0.67
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 320.38, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: BUBRUGRTGCDHOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: QTKLDIPKJJAYHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.26, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)cc1
InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory concentration against cobalt activated human methionine aminopeptidase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccccc1-c1c[nH]nn1
InChIKey: UCFUJBVZSWTHEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccccc1-c1c[nH]nn1
InChIKey: DXFUGJOFNXTOGO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.48, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: GTZFBQFSZBMRCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.71, HBA 6, HBD 1, PSA 88.69, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AKMFGWWEWTVUTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.51, ALogP 4.97, HBA 5, HBD 1, PSA 79.46, QED 0.61
Compound (SMILES): Brc1ccc(-c2c[nH]nn2)cc1
InChIKey: RYKZCPFWGNDOQV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: VRAGHPQXFBYHBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.04, HBA 5, HBD 1, PSA 79.46, QED 0.46
Compound (SMILES): Oc1cccc(-c2c[nH]nn2)c1
InChIKey: FAYFDHFGXKGPQA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1cccc(-c2c[nH]nn2)c1
InChIKey: WSRYWQPIUCQKLN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CC5)cc4)n3)cc2)C1
InChIKey: TXPQNUNBAQRPEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.8, HBA 5, HBD 1, PSA 79.46, QED 0.71
Compound (SMILES): Brc1cccc(-c2c[nH]nn2)c1
InChIKey: BKJXSQXZIOTRTP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Brc1ccc(-c2c[nH]nn2)cc1Br
InChIKey: QWOZQCRUQWZVGU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.96, ALogP 3, HBA 2, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Clc1ccc(-c2c[nH]nn2)cc1
InChIKey: CGWXLIIVSXHAOP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: ZQHLJZUCUJZZRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.5, ALogP 4.61, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): c1cncc(-c2cnn[nH]2)c1
InChIKey: VYXFEFOIYPNBFK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human N-terminal His-tagged SIRT3 (122 to 391 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): c1cc(-c2cnn[nH]2)ccn1
InChIKey: KEFBRERBEDJOQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 146.15, ALogP 0.87, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)nc1
InChIKey: VGDKGGLEMCUKRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1ccnc(-c2c[nH]nn2)c1
InChIKey: LDEOQWIISALMBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1cccc(-c2c[nH]nn2)c1
InChIKey: XQHCBHNLRWLGQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: SHQNRSGKLNMHOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.47, ALogP 4.12, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCC5)cc4)n3)cc2)C1
InChIKey: DMOOKXPSMLPOGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.19, HBA 5, HBD 1, PSA 79.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1
InChIKey: CCKXTEGCXIXMQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(CN4CC(C(=O)O)C4)cc3)n2)cc1
InChIKey: OXYHNSKNRIYKDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: KVWDBAIEXNLWNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 377.44, ALogP 3.87, HBA 5, HBD 1, PSA 79.46, QED 0.67
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: YBEAJMHMAMGKBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.48, ALogP 4.58, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs by liquid scintillation spectrometric analysis
Measurement: IC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1
InChIKey: MDIBEHYTUQHTRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 438.96, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: JTQQWRBRIOITIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 446.33, ALogP 4.7, HBA 5, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VTVKXJXECUDEMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.44, ALogP 4.3, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 4282 nM (pChEMBL 5.369999885559082)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChIKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of EL red from human full-length ER-beta expressed in baculovirus expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5571 nM (pChEMBL 5.25)
Descriptors: MW 242.27, ALogP 2.82, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(F)c1
InChIKey: LLWIYODDNOMUIA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GALAIUNXQRYFIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 445.35, ALogP 4.28, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: HKLGBZGYRPIFOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.46, ALogP 2.36, HBA 6, HBD 1, PSA 110.51, QED 0.67
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: DVNOJAJYFIOGBD-SEKNRTTHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 484.52, ALogP 5.28, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: QJVKSHKJQIYIKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.47, ALogP 4.01, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 18013 nM (pChEMBL 4.739999771118164)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ROIFDGZSVAMLHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 528.58, ALogP 5.52, HBA 6, HBD 1, PSA 66.93, QED 0.44
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1
InChIKey: VERXMSNVBNWROJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.6, ALogP 5.28, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FXDDFPUEYPXKQX-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 456.47, ALogP 4.5, HBA 5, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RFQAEWCPAAHVMT-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.5, ALogP 4.89, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
InChIKey: BIWJNBZANLAXMG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.78, ALogP 5.68, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1
InChIKey: GEMQKZAVXUVYBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
InChIKey: QBYJBZPUGVGKQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.91, ALogP 5.27, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C
InChIKey: QFFCYTLOTYIJMR-XMGTWHOFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at GAL4 DNA-binding domain fused PR (unknown origin) ligand binding domain expressed in UAS-bla HEK 293T cells assessed as beta-lactamase transcriptional activation by FRET-based GeneBLAzer assay
Measurement: IC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 326.48, ALogP 5.18, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IUGDILGOLSSKNE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 317.6, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIKey: CVUGPAFCQJIYDT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: KUSDXXPMRBUTNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 347.37, ALogP 2.95, HBA 4, HBD 1, PSA 76.37, QED 0.79
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as inhibition of E2-induced transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 212.29, ALogP 3.72, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)cc1O
InChIKey: ZXDDPOHVAMWLBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RXNYJUSEXLAVNQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: XYFAADCQOGUWOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 3 expressed in CHO cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.41, ALogP 4.41, HBA 5, HBD 1, PSA 79.46, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: XLAIWHIOIFKLEO-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: QVLMUEOXQBUPAH-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: AXQRBYFLZSHNKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: UNZRWCRCVPJLCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.39, ALogP 3.26, HBA 4, HBD 1, PSA 76.37, QED 0.77
Compound (SMILES): Cc1nc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)cn1C
InChIKey: FUMGENIWIXFGTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 1.99, HBA 6, HBD 1, PSA 94.19, QED 0.76
Compound (SMILES): Cc1cc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BEVTZBDUQNCQFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.48, ALogP 4.39, HBA 6, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LVJCVDSXJBWGMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.47, ALogP 5.45, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1
InChIKey: SWCLDFSCLHXNAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.36, ALogP 5.05, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned human carbonic anhydrase II
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FWSBSBDRADXORX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.39, ALogP 4.87, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: ZKAMUYRESJQUBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.37, ALogP 4.52, HBA 5, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: PLUFPQZYPPYBJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.38, ALogP 2.69, HBA 4, HBD 1, PSA 76.37, QED 0.88
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIKey: XVWGBBAJYDIQRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated 2-arachidonoylglycerol oxygenation in LPS/IFN-gamma-stimulated mouse RAW264.7 cells assessed as 2-AG to PGE2-G/PGD2-G conversion treated 2 hrs after LPS/IFN-gamma stimulation measured after 6 hrs
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 256.28, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: DUFXUYDTVSRSQN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 (10 nM) stimulated [Ca2+] flux in CHO cells expressing human CRTH2 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.26, ALogP 4.26, HBA 4, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZZOFPJLORHEXGT-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.48, ALogP 5.07, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)C1(c2ccc(-c3csc4ccccc34)c(F)c2)CC1
InChIKey: OHASMRIPZSZDPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.37, ALogP 4.82, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): Cc1cc(NC(C)CN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VHJCFOPANRJFEX-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.51, ALogP 5.46, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIKey: CCTCISPYUXWOGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Interaction with human cytochrome P450 isoform 2C19 expressed in baculovirus-insect cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.48, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: WTECJAHWHNJGGJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IRTFNVYFUVVXDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.5, ALogP 4.82, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibitory concentration against histamine H2 receptor
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FKLOHGYBYOWNQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.32, ALogP 4.3, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)cc3)c(F)c2)CC1
InChIKey: TUOLQOHKRDLKLU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Interaction with human cytochrome P450 isoform 2D6 expressed in baculovirus-insect cells
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 348.37, ALogP 4.98, HBA 2, HBD 2, PSA 57.53, QED 0.7