lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-FARCUNLSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): CNC(=O)/C=C/c1cnc2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc2c1
InChIKey: WADWCVLVMLDBOV-FPYGCLRLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.58, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(=O)N(C)C)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CFSBXICQIRBTLS-RUDMXATFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.31, ALogP 5.92, HBA 3, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2c[nH]nn2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: LGPYBHNWTJYKPQ-QMINKJDQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 493.47, ALogP -2.09, HBA 10, HBD 7, PSA 216.22, QED 0.19
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSCCO)n2)cc1
InChIKey: CWYUCBLNLMTDMO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.38, ALogP 1.73, HBA 7, HBD 3, PSA 96.95, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(C)C(=O)N3CCCCCC3)n2)cc1
InChIKey: OGMNEKWBQPVMET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 400.55, ALogP 3.53, HBA 7, HBD 2, PSA 97.03, QED 0.77
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSCC(=O)NC3CC3)n2)cc1
InChIKey: LSTJZYVIYJMXJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 2.02, HBA 7, HBD 3, PSA 105.82, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: BCYDLVQGCNQEHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.5, ALogP 3.69, HBA 7, HBD 3, PSA 105.82, QED 0.56
Compound (SMILES): Nc1nc(CSc2nnc3ccccn23)nc(Nc2ccc(F)cc2)n1
InChIKey: OUCSMYZHYRMPME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 2.67, HBA 9, HBD 2, PSA 106.91, QED 0.52
Compound (SMILES): O=C1Nc2c(Cl)c3ccccc3c3c(O)c(O)cc1c23
InChIKey: DVFDPTMMVVWTRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 285.69, ALogP 3.62, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): COc1cccc2c1cc1c3c(cc(O)c(O)c32)C(=O)N1
InChIKey: OEXNBLIETAXCHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): O=C1Nc2cc3c(O)cccc3c3c(O)c(O)cc1c23
InChIKey: JOYOVHWMCSTSRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 267.24, ALogP 2.68, HBA 4, HBD 4, PSA 89.79, QED 0.37
Compound (SMILES): COc1cccc2c1c(Cl)c1c3c(cc(O)c(O)c32)C(=O)N1
InChIKey: QAOHRJLCWLORBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.71, ALogP 3.63, HBA 4, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)CC1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UVDQDNQWGQFIAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc(-c2ccccc2)cc1CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QYCUSUSETGZGED-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.52, ALogP 3.81, HBA 5, HBD 1, PSA 80.22, QED 0.51
Compound (SMILES): COC(=O)c1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: AMOUMDJWCMFHOD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.82, ALogP 4.37, HBA 5, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2F)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: STBSXERDMGVYJH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2cccc(F)c2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: DMPXXMYUUVEGKT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: QDZIQJIECIIMPI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.77, ALogP 4.72, HBA 3, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): Cc1onc(-c2cccc(Cl)c2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: DZAWKLYTBHOELK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CO/C(=C\c1ccc(O)c(O)c1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: CYLIDDWGNZLNAO-JMAVEDQASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 327.34, ALogP 2.58, HBA 5, HBD 4, PSA 99.02, QED 0.38
Compound (SMILES): CO/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: VYHWHNQQYCBOCW-OCSBKKPVSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 469.13, ALogP 4.4, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): CO/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N/C=C/c1ccc(OC(C)=O)cc1
InChIKey: VGHIWOOZQQFBFN-DMEQQGFLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 511.17, ALogP 4.62, HBA 5, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): CO/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: UINYGMSNNYFSAK-MZZXFIIASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: NDVIGXHZJAFVKL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.39, ALogP 2.92, HBA 6, HBD 0, PSA 85.15, QED 0.59
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: YNBJZMXFNRSOBR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: HYVKWQHADLGSOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.47, ALogP 4.58, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): COc1cc(OCc2ccccc2)ccc1CN1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDNIASXXWANUBP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.52, ALogP 4.5, HBA 7, HBD 0, PSA 94.38, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: LISOOUOQQLDDSO-WAPIFTKLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 538.02, ALogP 4.04, HBA 6, HBD 0, PSA 89.65, QED 0.36
Compound (SMILES): C[C@@H]1CN(C(C)(C#N)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: WMPPEZSRXIQKHT-YHOPASQISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 552.05, ALogP 4.22, HBA 6, HBD 0, PSA 89.65, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2n[nH]c3c(Cl)cccc23)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: PPHBDFQBTNIBEE-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 555.47, ALogP 4.37, HBA 6, HBD 1, PSA 94.54, QED 0.3
Compound (SMILES): CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: RUNGOSGEIDQARZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 463.58, ALogP 4.81, HBA 5, HBD 1, PSA 78.92, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: OLJMSYJNZOXIEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 477.61, ALogP 5.2, HBA 5, HBD 1, PSA 78.92, QED 0.53
Compound (SMILES): CCCCCc1cc2c(c(N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: AGYFBALDFWJXGI-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.54, ALogP 6.1, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CCCCCc1cc(CN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: DTVYJVHOPLCENZ-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.51, ALogP 5.49, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CCCCCc1cc(CNS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PFKMLTYUUQSKMF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.6, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCCCCc1cc(CNC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: JVFFXUMSIKGKGT-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.54, ALogP 5.2, HBA 2, HBD 2, PSA 64.35, QED 0.53
Compound (SMILES): CCCCCc1cc(CNC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: GBDAMUKDGACIKG-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.55, ALogP 5.67, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1
InChIKey: GZIYVGKVNVGZAL-QGZVFWFLSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.48, ALogP 1.95, HBA 6, HBD 3, PSA 147.07, QED 0.43
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)O
InChIKey: DNGSYQKIFPNAEQ-CQSZACIVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.37, ALogP 0.65, HBA 6, HBD 3, PSA 147.07, QED 0.46
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: DRCHYLYUTQUWDZ-CQSZACIVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.36, ALogP 0.79, HBA 6, HBD 3, PSA 147.07, QED 0.45
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: RSQROISKTQNLFB-CQSZACIVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.27, ALogP 1.41, HBA 6, HBD 3, PSA 147.07, QED 0.41
Compound (SMILES): CCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: UZNICJDFQNTYNC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.45, ALogP 7.84, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): CC(Oc1ccc2ncc(CCC(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: SFRHDNQDYJKYRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.27, ALogP 5.24, HBA 3, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/CN)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: UXIHDGMIULHUSZ-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 391.27, ALogP 5.79, HBA 3, HBD 1, PSA 48.14, QED 0.56
Compound (SMILES): CC(Oc1ccc2ncc(/C=C/C(=O)O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OTVUYUULIVACAN-FARCUNLSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant Src by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.24, ALogP 5.92, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of recombinant BRK by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccc(F)cc21
InChIKey: ARRGMAZDPUJWJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.46, ALogP 5.31, HBA 3, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: FTAFMFXMGSDCJW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.63, ALogP 4.73, HBA 5, HBD 1, PSA 74.87, QED 0.51
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: HPKMHMNYXOQVCI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.67, ALogP 4.64, HBA 5, HBD 1, PSA 68.88, QED 0.5
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: JQBMRWPCFKIIHS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 499.66, ALogP 5.88, HBA 4, HBD 1, PSA 65.64, QED 0.45
Compound (SMILES): Nc1nc(CSc2nnc(N)s2)nc(Nc2ccc(F)cc2)n1
InChIKey: ZZBZWSYDXUPJCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 350.41, ALogP 2.06, HBA 10, HBD 3, PSA 128.52, QED 0.59
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12
InChIKey: SBFAYONAJFSEPC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.15, ALogP 4.01, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): CC(=O)Oc1cccc(-c2nc(C(N)=O)c(N)o2)c1
InChIKey: STTDMIUGCZTANE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 261.24, ALogP 0.95, HBA 6, HBD 2, PSA 121.44, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc(N)c3C2=O)cc1
InChIKey: LTZXDGYVXKFIET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 252.27, ALogP 2.38, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COCCOC(=O)c1sc(N)c(C#N)c1C
InChIKey: XVHVVVPMLFCKAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 240.28, ALogP 1.31, HBA 6, HBD 1, PSA 85.34, QED 0.63
Compound (SMILES): CC(=O)c1snc(Nc2cc(Cl)ccc2F)c1N
InChIKey: KLIZVPDYYLJXDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 285.73, ALogP 3.46, HBA 5, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: CVHVMGILPDMNDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.73, ALogP 5.62, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: VTKYRAJUGURCGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.67, ALogP 5.49, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): Br.CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: NVAPJHXYZUMTQQ-PFEQFJNWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(Cc1nnc(-c2ccccc2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HLEYPQKKVRQMGS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.43, ALogP 2.18, HBA 7, HBD 1, PSA 109.91, QED 0.56
Compound (SMILES): O=C(Cc1nnc(-c2ccccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: RAHHKSHSCHFSMU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.88, ALogP 2.83, HBA 7, HBD 1, PSA 109.91, QED 0.52
Compound (SMILES): O=C(Cc1nnc(-c2cccc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: POMYLLNSOVUYIH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 438.88, ALogP 2.83, HBA 7, HBD 1, PSA 109.91, QED 0.52
Compound (SMILES): O=C(Cc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: YSGAMQLHHFPJMU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.88, ALogP 2.83, HBA 7, HBD 1, PSA 109.91, QED 0.52
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: YNDKRBHBJBXHAV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccccc1-c1noc(C)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: WWMMRRHPSUUPCY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): Cc1cccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)c1
InChIKey: CMZOSTDYAYSSQZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)cc1
InChIKey: IQJLNEYWEJANQV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.81, ALogP 4.89, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): COc1ccccc1-c1noc(C)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: YUVNOGGVGVLLBT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): COc1cccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)c1
InChIKey: CCCPDKSLSUVEBG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
InChIKey: URVANYBEDIYGPU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(-c3ccccc3)cs2)CC1
InChIKey: JWHHLEZEOPXNFF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.49, ALogP 4.64, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)o2)CC1
InChIKey: RHTPEZUUFRCUSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.43, ALogP 4.17, HBA 6, HBD 0, PSA 89.06, QED 0.47
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIKey: ORPVSFVMKFPOEX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.26, ALogP 3.38, HBA 6, HBD 1, PSA 96.15, QED 0.58
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: UXBXTSWBNHTFRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): CCCCCc1cc2c(c(SC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: JZZNBOHHRBHVLJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 344.56, ALogP 6.75, HBA 2, HBD 0, PSA 9.23, QED 0.33
Compound (SMILES): CCCCCc1cc2c(c([S+](C)[O-])c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: VUCUVJOFUNNEBZ-YSSRZBRDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 360.56, ALogP 5.77, HBA 2, HBD 0, PSA 32.29, QED 0.38
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MTNZVBITSPXYGO-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: ZEAQSVKHRCKPDT-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.59, ALogP 7.42, HBA 2, HBD 0, PSA 33.02, QED 0.38
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OCC(=O)c2ccc(N3CCCC3)cc2)cc1)C(=O)O
InChIKey: MXWXMANEMYOKGH-LJQANCHMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.45, ALogP 1.74, HBA 6, HBD 3, PSA 133.24, QED 0.4
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: XBNMVIZFMMWMFD-OAHLLOKOSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 343.34, ALogP 1.46, HBA 4, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: MPRWCNMYLYRYRB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.63, ALogP 5.49, HBA 4, HBD 1, PSA 65.64, QED 0.49
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: WIKGRFQKYWBNIL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.63, ALogP 4.73, HBA 5, HBD 1, PSA 74.87, QED 0.51
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIKey: USHBUDYJBKTKGC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 519.62, ALogP 4.87, HBA 5, HBD 1, PSA 74.87, QED 0.49
Compound (SMILES): CC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl
InChIKey: KEGWSETULRBWFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.97, ALogP 4.24, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1
InChIKey: QOKWDAMRZRYQRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.46, ALogP 1.62, HBA 9, HBD 2, PSA 125, QED 0.45
Compound (SMILES): Cc1ccc2oc(=N)c3c(N)nc(-c4ccc5c(c4)OCO5)cc3c2c1
InChIKey: PIIGXTOUYPJMBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 3.75, HBA 6, HBD 2, PSA 94.36, QED 0.51
Compound (SMILES): CN(C(=O)CSc1nc(N)nn1-c1ccccc1)c1ccccc1
InChIKey: PLAZEIXTUPQVGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.6, HBA 6, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): Nc1ccc(-c2nc3c(N)cccc3[nH]2)cc1
InChIKey: XIVODYIMJKASDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)O)nc1N
InChIKey: KXVUMCRNMDWQHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.27, ALogP 0.41, HBA 7, HBD 2, PSA 115.4, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: OEOUVICYBFVIJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 473.66, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CCCCC2)cc1
InChIKey: LMOKVEBHFYFLTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 500.67, ALogP 4.38, HBA 6, HBD 0, PSA 87, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CCCCC2)cc1
InChIKey: PAJUHBYYUOFCMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.69, ALogP 4.48, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CCCCC2)cc1
InChIKey: JKNQEPCKBWGZDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in avCHO-K1 cells
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 515.72, ALogP 4.49, HBA 6, HBD 0, PSA 62.32, QED 0.44
Compound (SMILES): COc1cccc2c1C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UEAPAHNNFSZHMW-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.37, ALogP 3.18, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
InChIKey: AWSLSQGTMWLKRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 243.27, ALogP 2.44, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(Cc1nnc(-c2cccc(Cl)c2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LYOYUQQGMMPFIF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.32, ALogP 3.49, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)ccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: IGLZGXWKCUQYRS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.32, ALogP 3.49, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): O=C(Cc1nnc(-c2c(Cl)cccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DPAFBVWAIRJREH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.32, ALogP 3.49, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): O=C(Cc1nnc(-c2ccc(Cl)c(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VOVSFKBEYKRXLR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in absence of human serum albumin
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.32, ALogP 3.49, HBA 7, HBD 1, PSA 109.91, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)cc1
InChIKey: IYNFUTIKSUAVFC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.81, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2C(F)(F)F)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: ZDEBNHCUOPOBOU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 394.78, ALogP 5.6, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): Cc1onc(-c2cccc(C(F)(F)F)c2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: WPSPWCUQNWAKBL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 394.78, ALogP 5.6, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): Cc1onc(-c2ccc(C(F)(F)F)cc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: ZXIVBQDMUYRNGB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.78, ALogP 5.6, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: HMVREXPEZZAMIQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.78, ALogP 4.58, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3OC(F)(F)F)o2)CC1
InChIKey: NAAGZOQEUDWXRF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.42, ALogP 5.07, HBA 7, HBD 0, PSA 98.29, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: PNDGXRXVUAOTAB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.49, ALogP 5.01, HBA 6, HBD 0, PSA 85.15, QED 0.39
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccn3)c2)CC1
InChIKey: NWLAIESOUVEMID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.45, ALogP 4.1, HBA 7, HBD 0, PSA 98.04, QED 0.43
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: ZXXJTQRLPRCGMZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of TPR-tagged RON catalytic domain expressed in HEK293 cells
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): COc1ccccc1NC(=O)CC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F
InChIKey: FVWWFRASLMZWEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.58, ALogP 7.01, HBA 8, HBD 2, PSA 90.3, QED 0.18
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1
InChIKey: NQLLIQIRTXVXRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.55, ALogP 7.14, HBA 7, HBD 2, PSA 81.07, QED 0.19
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIKey: GNPAAWCPMQVWOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): CCCCCCC(C)(C)c1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: XCSQASXDTQFUHI-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 369.59, ALogP 7.13, HBA 2, HBD 1, PSA 35.25, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: SEWMYSWOUWBGNK-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.63, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: YRIFMORIZIRKHD-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.65, ALogP 7.3, HBA 2, HBD 2, PSA 50.36, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: QAWYMRFAOCIWCD-JWQCQUIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.69, ALogP 8.19, HBA 3, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): O=C(O)C(=O)N[C@H](Cc1ccc(OCc2ccccc2F)cc1)C(=O)O
InChIKey: AQCSGRMDEPBHTH-OAHLLOKOSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A by MALDI-TOF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.33, ALogP 1.6, HBA 4, HBD 3, PSA 112.93, QED 0.65