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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.35, ALogP 3.13, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)[C@@]1(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]13)C2(C)C
InChIKey: AWFKUZKMHLKRBA-LRZFQQLUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.61, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: YYIDRXGXLIOEDJ-DXYQEDLISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.34, ALogP 3.39, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc([N+](=O)[O-])cc3)cnc2n1
InChIKey: HHAVWYHRLUEVRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 338.32, ALogP 2.48, HBA 6, HBD 2, PSA 118.25, QED 0.56
Compound (SMILES): Oc1ccc(-n2cc(-c3ccc(O)cc3Cl)nc2-c2ccc(O)cc2Cl)cc1
InChIKey: HZOJRKQNFXRROG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human cyclooxygenase-2 evaluated by enzyme linked immunosorbent assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 413.26, ALogP 5.63, HBA 5, HBD 3, PSA 78.51, QED 0.41
Compound (SMILES): C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: GBNHOQWDXVLAFY-SRYDNDORSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 310.78, ALogP 4.04, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(N)cc3)cnc2n1
InChIKey: QZGMXJAEOXKUSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.34, ALogP 2.16, HBA 5, HBD 3, PSA 101.13, QED 0.64
Compound (SMILES): CCOC(=O)C12CC3CC(CC(NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)(C3)C1)C2
InChIKey: DYTISOKVYHWYCW-ZOQHKRPUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 479.66, ALogP 5.42, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QBUILYGRQMFSAV-MCUVCGQJSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 266.39, ALogP 3.44, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: UINJTCGTOJIYTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 392.42, ALogP 2.47, HBA 6, HBD 2, PSA 112.49, QED 0.71
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(NC(=O)c4ccccc4)cc3)cnc2n1
InChIKey: WSOLOFVPWSPKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 104.21, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MUENRDYXOADTOC-ZBRFXRBCSA-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 256.39, ALogP 3.9, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): COc1cc(COC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC
InChIKey: KGQMIJVIIHJLMD-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit NDUFA4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00483
Assay: Inhibitory concentration against NADH-ubiquinone oxidoreductase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 384.43, ALogP 4.25, HBA 6, HBD 0, PSA 63.22, QED 0.69
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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): C=C(Cc1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)CCC(C)(C)O2
InChIKey: YDNOOMPTRZAXFS-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit NDUFA4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00483
Assay: Inhibitory concentration against NADH-ubiquinone oxidoreductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.47, ALogP 5.07, HBA 4, HBD 0, PSA 36.92, QED 0.71
Compound (SMILES): COc1c(CN(C(=O)C2CC2)c2ccccc2)ccc2c1OC(C)(C)C=C2
InChIKey: AYBGMHSHUIBQAY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration towards farnesoid X receptor (FXR); Range is 5-10 uM
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.82, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C
InChIKey: POOXLZWOEPOPHO-RCWXEYQLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory concentration against FKBP12 receptor
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 672.78, ALogP 0.48, HBA 10, HBD 3, PSA 180.88, QED 0.3
Compound (SMILES): CC(C)N(Cc1cccc2c1OC(C)(C)C=C2)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CFKNGULBDDHDNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effective concentration towards PPAR delta
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 6.59, HBA 2, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5252 nM (pChEMBL 5.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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): CCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: QTKLDIPKJJAYHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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 constant against cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Uncompetitive inhibition of human recombinant indoleamine-2,3-dioxygenase expressed in Escherichia coli BL21 using L-tryptophan as substrate by Dixon plot analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCCCCCOc1ccc(O)cc1
InChIKey: HZBABTUFXQLADL-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 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 208.3, ALogP 3.74, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Cc1ccccc1-c1c[nH]nn1
InChIKey: UCFUJBVZSWTHEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human 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 = 39000 nM (pChEMBL 4.409999847412109)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Ic1ccc(-c2c[nH]nn2)cc1
InChIKey: QOZRMBBTTGJVHA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 271.06, ALogP 2.08, 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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), 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 = 2000 nM (pChEMBL 5.699999809265137)
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 cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 1 nM (pChEMBL 9)
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 cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 SIRT3 expressed in Escherichia coli using Z-MAL as substrate after 6 hrs by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 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 = 85000 nM (pChEMBL 4.070000171661377)
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 cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAp2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc2oc(-c3c[nH]nn3)cc2c1
InChIKey: DCERZYFATQLVJN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against cobalt activated human methionine aminopeptidase 2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 185.19, ALogP 2.22, HBA 3, HBD 1, PSA 54.71, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: SHQNRSGKLNMHOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.58, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C
InChIKey: WUGRGIDZNOOKOK-KPKJPENVSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): CCc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KNUAZEUBQILIGP-MDWZMJQESA-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.54, ALogP 5.35, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat cortex, striatum and cerebellum-dissected brain after 60 mins by scintillation counting analysis
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.96, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZJDFOGITUVKHHR-MDWZMJQESA-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 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.54, ALogP 5.12, HBA 5, HBD 0, PSA 48.91, QED 0.41
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: UBJZWMCHUBXPJC-RIYZIHGNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.62, ALogP 6.96, HBA 5, HBD 0, PSA 48.91, QED 0.15
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.33, ALogP 4.7, HBA 5, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): O=C1CC(c2ccccc2)Oc2ccc(O)cc21
InChIKey: XYHWPQUEOOBIOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of EL red from human full-length ER-alpha expressed in baculovirus expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5876 nM (pChEMBL 5.230000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 73700 nM (pChEMBL 4.130000114440918)
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 4093 nM (pChEMBL 5.389999866485596)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.5, ALogP 4.89, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): C/C=C/c1ccc(O)c(OC)c1
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 164.2, ALogP 2.43, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR-beta expressed in U2OS cells by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IAKOZHOLGAGEJT-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 345.65, ALogP 5.21, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC)cc4)ccc3n2)CC1
InChIKey: BYSCWUNLAIWJED-KPKJPENVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 430.55, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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: Binding affinity to progesterone receptor
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards human DP receptor expressed in CHO cells
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
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(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIKey: MUMGGOZAMZWBJJ-KZYORJDKSA-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human Gal4-fused ERalpha expressed in HEK293 cells assessed as transcriptional activation after 24 hrs by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
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: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 5378 nM (pChEMBL 5.269999980926514)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
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 = 31000 nM (pChEMBL 4.510000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 2 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 = 48250 nM (pChEMBL 4.320000171661377)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
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: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: WYHCKMLXSRWVQF-IZZDOVSWSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.52, ALogP 5.24, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: VJZDFHCEKLRILF-LFYBBSHMSA-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.5, ALogP 4.93, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: BTTWKVFKBPAFDK-LOVVWNRFSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: QVLMUEOXQBUPAH-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 3.56, HBA 1, HBD 1, PSA 20.23, QED 0.73