lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1
InChIKey: JBWCMFWGJFZFPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.55, ALogP 5.22, HBA 7, HBD 1, PSA 91.8, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C3CCCCC3)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: QSDGZDTUHULQJA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 477.56, ALogP 5.36, HBA 7, HBD 1, PSA 91.8, QED 0.47
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O
InChIKey: POHSBHIAGHYTOC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 1.09, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: YEBKYXHNDLEMKJ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 1.23, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O
InChIKey: DJALBUQGOJMJPQ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.82, ALogP 1.74, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
InChIKey: AMZMBZIGYXTGGJ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.3, ALogP 2.16, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): CC(C)(C)c1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
InChIKey: ROWSWSYVRWESPI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.38, ALogP 3.15, HBA 6, HBD 1, PSA 87.94, QED 0.79
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(I)c1=O
InChIKey: YXBYVCCJGUUUSI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.27, ALogP 1.7, HBA 6, HBD 1, PSA 87.94, QED 0.74
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1C
InChIKey: AYHGRZQBIQTSPR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 1.71, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): CCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: PAPYYFCVASKGEJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.43, ALogP 1.65, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: FGJMZSIIZSDOSI-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 1.1, HBA 7, HBD 1, PSA 97.17, QED 0.9
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O
InChIKey: AXTAKMISOCFYNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 2.76, HBA 6, HBD 1, PSA 87.94, QED 0.75
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2
InChIKey: OKCMFIHLRVWIAX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.47, ALogP 1.97, HBA 6, HBD 1, PSA 87.94, QED 0.9
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O
InChIKey: OWYLOIDRWNJCEP-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 2.76, HBA 6, HBD 1, PSA 87.94, QED 0.75
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccccc1
InChIKey: JPPOUTPIWIFHEQ-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 399.5, ALogP 3.07, HBA 6, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O
InChIKey: AFMRZNFQSKJEFO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 2.9, HBA 6, HBD 1, PSA 87.94, QED 0.72
Compound (SMILES): COc1ccccc1-c1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: QLZHWZWLQAFWAT-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 2.77, HBA 7, HBD 1, PSA 97.17, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccoc2)c1=O
InChIKey: FKJNXVPDCXLLMJ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.43, ALogP 2.35, HBA 7, HBD 1, PSA 101.08, QED 0.75
Compound (SMILES): Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1
InChIKey: OTWOJSKAHAFYKD-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 2.66, HBA 7, HBD 1, PSA 101.08, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2cc[nH]c2)c1=O
InChIKey: DIOPTCUEIFYWDJ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.45, ALogP 2.09, HBA 6, HBD 2, PSA 103.73, QED 0.73
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(N2CCCC2)c1=O
InChIKey: GDMICCUHBLFSFE-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.48, ALogP 1.69, HBA 7, HBD 1, PSA 91.18, QED 0.87
Compound (SMILES): C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: YCUMLJVNWYDUHG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 1.07, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: HQVAEYCTAKXCNB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 1.46, HBA 6, HBD 1, PSA 87.94, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(C#CCO)c1=O
InChIKey: FVXZVOJBKSJSNY-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.42, ALogP 0.43, HBA 7, HBD 2, PSA 108.17, QED 0.77
Compound (SMILES): CC(C)(C)C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: BDMZTRWFJBAKDL-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.5, ALogP 2.49, HBA 6, HBD 1, PSA 87.94, QED 0.82
Compound (SMILES): C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: MDASXAFCDDZWDX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 1.73, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccccc2)c1=O
InChIKey: MUDIVLUOHNWPBN-MDRMPYQZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.51, ALogP 3.26, HBA 6, HBD 1, PSA 87.94, QED 0.7
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2ccc(F)cc2)c1=O
InChIKey: SRLQWYXDJRNYIS-BWAMLYQTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 3.4, HBA 6, HBD 1, PSA 87.94, QED 0.67
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(/C=C/c2cccnc2)c1=O
InChIKey: OYAVNTBEYOHBMO-DGSRBQDKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 412.5, ALogP 2.66, HBA 7, HBD 1, PSA 100.83, QED 0.69
Compound (SMILES): N#Cc1ccsc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: JWCYEGOZLOFGEO-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.3, ALogP 1.91, HBA 7, HBD 1, PSA 87.94, QED 0.86
Compound (SMILES): N#Cc1cc(F)ccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: BWZLUCZZHLODDA-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.35, ALogP 1.37, HBA 6, HBD 1, PSA 87.94, QED 0.91
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: VLNBEPLPNPXOGE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.35, ALogP 1.37, HBA 6, HBD 1, PSA 87.94, QED 0.91
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O
InChIKey: KYXRCEMKWXIPFH-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.81, ALogP 1.88, HBA 6, HBD 1, PSA 87.94, QED 0.9
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIKey: JGXFXMGPAVKVHK-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.26, ALogP 1.99, HBA 6, HBD 1, PSA 87.94, QED 0.84
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)[nH]c1=O
InChIKey: KYXUNUKTHMZSLE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 0.38, HBA 6, HBD 2, PSA 107.91, QED 0.85
Compound (SMILES): Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: DRSHNENJAZVBLE-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.84, ALogP 1.05, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): CCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: NOKFOTRWCQJAKB-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.43, ALogP 0.88, HBA 7, HBD 1, PSA 97.05, QED 0.88
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)[nH]c(=O)n2Cc2ccccc2Br)C1
InChIKey: RTNHKNRRDBDENT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.27, HBA 5, HBD 2, PSA 84.12, QED 0.84
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2Br)c1=O
InChIKey: ZOZBXLMDTJHPKM-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.29, ALogP 1.29, HBA 6, HBD 1, PSA 73.26, QED 0.85
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIKey: GZBXRROZKDWTHE-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.28, ALogP 1.42, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O
InChIKey: GZBQHUMIMKAYHA-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.82, ALogP 1.32, HBA 6, HBD 1, PSA 73.26, QED 0.89
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccc(F)cc2Cl)c1=O
InChIKey: MTYQPWCBXKEMEF-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.82, ALogP 1.32, HBA 6, HBD 1, PSA 73.26, QED 0.89
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 expressed in human Caco-2 cells using H-Ala-Pro-7-amido-4-trifluoromethylcoumarin as substrate measured after 1 hrs by fluorescence based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(Cl)ccc2Cl)c1=O
InChIKey: SIOPCTQIGVRHCI-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 383.28, ALogP 1.83, HBA 6, HBD 1, PSA 73.26, QED 0.88
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2c(F)ccc(F)c2Cl)c1=O
InChIKey: YMNHVOIQCOFMQC-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 384.81, ALogP 1.45, HBA 6, HBD 1, PSA 73.26, QED 0.81
Compound (SMILES): CCn1c(=O)cc(NCCN)n(Cc2ccccc2C#N)c1=O
InChIKey: XMLPEIMJNXFXFP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.36, ALogP 0.32, HBA 7, HBD 2, PSA 105.84, QED 0.8
Compound (SMILES): Cn1c(=O)cc(NC2CCCCNC2)n(Cc2ccccc2C#N)c1=O
InChIKey: CUTPBADIWWRWAN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.43, ALogP 1.02, HBA 7, HBD 2, PSA 91.85, QED 0.86
Compound (SMILES): Cn1c(=O)cc(N2CCCCC(N)C2)n(Cc2ccccc2C#N)c1=O
InChIKey: ATZNEBZXNTYTGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.43, ALogP 0.78, HBA 7, HBD 1, PSA 97.05, QED 0.88
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: ODPLRMYULKQCHO-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 0.92, HBA 7, HBD 1, PSA 97.05, QED 0.87
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3cccc(Cl)c32)OC[C@H]1O
InChIKey: JHLRXDYRPKIKNV-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 373.84, ALogP 2.5, HBA 5, HBD 3, PSA 74.85, QED 0.66
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(Br)cccc32)OC[C@H]1O
InChIKey: RQIMRBAGOSOWDJ-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.29, ALogP 2.61, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): O=C(CCCl)Nc1nnc(CCCl)s1
InChIKey: VNSAFFKZJNYGNW-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 254.14, ALogP 1.89, HBA 4, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIKey: SZYLSYVEYDIPKK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.43, ALogP 1.57, HBA 8, HBD 1, PSA 129.64, QED 0.59
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccccc32)OC[C@H]1O
InChIKey: XHXZFYDKODHTGJ-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 7129 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.39, ALogP 1.84, HBA 5, HBD 3, PSA 74.85, QED 0.68
Compound (SMILES): Cc1cccc2c1c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XXGRAVQYCSJPMP-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.42, ALogP 2.15, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QPTFUIVFPTXHCH-PLACYPQZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 40589 nM (pChEMBL 4.389999866485596)
Descriptors: MW 353.42, ALogP 2.15, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): Cc1ccc2c(Cc3ccccc3)cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIKey: SPPPLDDFPUBVQT-PLACYPQZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 3033 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.42, ALogP 2.15, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): Cc1cccc2c(Cc3ccccc3)cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12
InChIKey: PYNAREQLPKPACI-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 12956 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.42, ALogP 2.15, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(F)cccc32)OC[C@H]1O
InChIKey: WPNLILJIAKKMSE-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3cc(F)ccc32)OC[C@H]1O
InChIKey: JXGNTDYOMGTSGH-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 12415 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccc(F)cc32)OC[C@H]1O
InChIKey: VPTFQBLGEANCOS-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 23627 nM (pChEMBL 4.630000114440918)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3cccc(F)c32)OC[C@H]1O
InChIKey: NBVIIXVODZJQOK-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 9821 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.38, ALogP 1.98, HBA 5, HBD 3, PSA 74.85, QED 0.67
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: JJVUFAPKTCYOPK-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.84, ALogP 2.5, HBA 5, HBD 3, PSA 74.85, QED 0.66
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3cc(Cl)ccc32)OC[C@H]1O
InChIKey: DKEOVBUUHRUSDW-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 28217 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.84, ALogP 2.5, HBA 5, HBD 3, PSA 74.85, QED 0.66
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3ccc(Cl)cc32)OC[C@H]1O
InChIKey: IUZCAMDOSPJSKD-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 10279 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.84, ALogP 2.5, HBA 5, HBD 3, PSA 74.85, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc2c1c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BLNIOBUDYCCJFB-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.39, ALogP 1.75, HBA 7, HBD 3, PSA 117.99, QED 0.47
Compound (SMILES): COc1cccc2c1c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IPWGITUSTQWODE-UMSONDCASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 5487 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.42, ALogP 1.85, HBA 6, HBD 3, PSA 84.08, QED 0.65
Compound (SMILES): Oc1cccc2c1c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XPVFBZRXSDUWAC-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.39, ALogP 1.55, HBA 6, HBD 4, PSA 95.08, QED 0.57
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3cc(F)c(Cl)cc32)OC[C@H]1O
InChIKey: BCNHYMRFEXWESU-IYWMVGAKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.83, ALogP 2.64, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): COc1ccccc1Cc1cn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cccc(Cl)c12
InChIKey: BXJWYEWSTTXTSO-UMSONDCASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 12915 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.86, ALogP 2.51, HBA 6, HBD 3, PSA 84.08, QED 0.62
Compound (SMILES): COc1cccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c1
InChIKey: YAPHDFSKNABNOT-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.86, ALogP 2.51, HBA 6, HBD 3, PSA 84.08, QED 0.62
Compound (SMILES): COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: YNUBIFSGGSVUQL-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.86, ALogP 2.51, HBA 6, HBD 3, PSA 84.08, QED 0.62
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3cccc(F)c3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: YKRINTGIBTYVRU-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 391.83, ALogP 2.64, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(F)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: QPMYOINRLFFLLW-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.83, ALogP 2.64, HBA 5, HBD 3, PSA 74.85, QED 0.64
Compound (SMILES): COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1
InChIKey: IBURDAYICISLFF-XYEHWOGUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 30931 nM (pChEMBL 4.510000228881836)
Descriptors: MW 433.89, ALogP 2.51, HBA 7, HBD 3, PSA 93.31, QED 0.57
Compound (SMILES): COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1F
InChIKey: FDMQFIKFOAIFDJ-UMSONDCASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.85, ALogP 2.64, HBA 6, HBD 3, PSA 84.08, QED 0.6
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3cccs3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: IAXWTCARUQWWGG-BZZMCLGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.87, ALogP 2.56, HBA 6, HBD 3, PSA 74.85, QED 0.65
Compound (SMILES): COc1ccc2cc(Cc3cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c4cccc(Cl)c34)ccc2c1
InChIKey: PIEUZEFTHYTZDV-RVFVQDDPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.92, ALogP 3.66, HBA 6, HBD 3, PSA 84.08, QED 0.44
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc4c(c3)OCO4)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: RHBLLHZODNVYOB-CGRMTHRGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.85, ALogP 2.23, HBA 7, HBD 3, PSA 93.31, QED 0.6
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc4c(c3)OCCO4)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: HOVAATQMRUNHRF-IDZYALCFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 431.87, ALogP 2.27, HBA 7, HBD 3, PSA 93.31, QED 0.59
Compound (SMILES): CC(C)c1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: MWXIMGVCDZMSPD-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.92, ALogP 3.62, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): CCCc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: OXAKZOLJPFEQCL-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.92, ALogP 3.45, HBA 5, HBD 3, PSA 74.85, QED 0.6
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(-c4ccccc4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: SUZMYAKJIQEHGV-BIGMCNFVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 11137 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.93, ALogP 4.16, HBA 5, HBD 3, PSA 74.85, QED 0.44
Compound (SMILES): CSc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: CJZCJWFKJOGCDB-GFOJFJKKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.93, ALogP 3.22, HBA 6, HBD 3, PSA 74.85, QED 0.57
Compound (SMILES): CN(C)c1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: NRGIVIQFEJCODW-FVTFTPSCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 416.9, ALogP 2.56, HBA 6, HBD 3, PSA 78.09, QED 0.61
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: ZMVJQRPQBABDLO-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.9, ALogP 3.37, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): Oc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: GDOCXHVTFBTYJC-GSEOLPGOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 389.83, ALogP 2.2, HBA 6, HBD 4, PSA 95.08, QED 0.55
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(OCCOc4ccccc4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: UBKMNRKVYJNQMB-KCPYNUOSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 509.99, ALogP 3.95, HBA 7, HBD 3, PSA 93.31, QED 0.31
Compound (SMILES): C#CCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: YALVOWSLFQJAES-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.88, ALogP 2.51, HBA 6, HBD 3, PSA 84.08, QED 0.54
Compound (SMILES): CCOCCOCCOc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1
InChIKey: SFEVCRSRCCGAEL-BIGMCNFVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506, ALogP 2.93, HBA 8, HBD 3, PSA 102.54, QED 0.34
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Br)cccc32)OC[C@H]1O
InChIKey: GKGHGBKCRQECIK-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.35, ALogP 3.48, HBA 5, HBD 3, PSA 74.85, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(C3=NCC4(CCCCC4)O3)nc2c1
InChIKey: AFZPEAHVTPPURB-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.42, ALogP 5.73, HBA 3, HBD 1, PSA 50.27, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(C3=NC4(CCCCC4)CO3)nc2c1
InChIKey: GDGLSBUBONLKDB-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.42, ALogP 5.73, HBA 3, HBD 1, PSA 50.27, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: NHSSRJOHWVTSGG-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 399.42, ALogP 6.08, HBA 3, HBD 1, PSA 50.27, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRMP8 incubated for 24 hrs
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): Fc1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: QFCFFJHDPGAXKF-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.41, ALogP 5.2, HBA 3, HBD 1, PSA 50.27, QED 0.69
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: RKZCHEFGLKBGQV-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.5, ALogP 5.28, HBA 4, HBD 2, PSA 70.5, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: PKPJQFZULJFUHI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.42, ALogP 5.96, HBA 4, HBD 1, PSA 59.5, QED 0.57
Compound (SMILES): FC1(F)Oc2cccc(-c3ccc4[nH]c(C5=NOC6(CCCCC6)C5)nc4c3)c2O1
InChIKey: OVPYTYNSONHSIE-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 411.41, ALogP 5.38, HBA 5, HBD 1, PSA 68.73, QED 0.61
Compound (SMILES): Clc1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: BNJZZOAGJWNLDA-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.86, ALogP 5.71, HBA 3, HBD 1, PSA 50.27, QED 0.63
Compound (SMILES): FC(F)Oc1ccccc1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: DWNAAHJEEYOYCW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 397.43, ALogP 5.66, HBA 4, HBD 1, PSA 59.5, QED 0.62
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VJWBFYOHPWUTFJ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.4, ALogP 5.34, HBA 3, HBD 1, PSA 50.27, QED 0.66
Compound (SMILES): Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: SYEYWBNXWHHUOD-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.41, ALogP 6.22, HBA 3, HBD 1, PSA 50.27, QED 0.5
Compound (SMILES): Fc1cccc(OC(F)(F)F)c1-c1ccc2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: MVMARDSCTPXWRW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.41, ALogP 6.09, HBA 4, HBD 1, PSA 59.5, QED 0.51
Compound (SMILES): Fc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: HCSUJSYTOOHVBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.41, ALogP 6.22, HBA 3, HBD 1, PSA 50.27, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(Cl)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: LAMDZOPKOOSIGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.86, ALogP 6.73, HBA 3, HBD 1, PSA 50.27, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: NWJZGZSNAOPVHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.43, ALogP 5.95, HBA 4, HBD 1, PSA 74.06, QED 0.55
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(Br)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: RMBRRONRZLRSRM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.31, ALogP 6.84, HBA 3, HBD 1, PSA 50.27, QED 0.44
Compound (SMILES): Fc1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: FWMADLQTWXEZMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.41, ALogP 6.22, HBA 3, HBD 1, PSA 50.27, QED 0.5
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: YFLDHWVNQDXBDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.41, ALogP 6.97, HBA 4, HBD 1, PSA 59.5, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2Cl)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: RFGUIBKXEBMLGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.86, ALogP 6.73, HBA 3, HBD 1, PSA 50.27, QED 0.49
Compound (SMILES): OCCCc1cc(-c2ccccc2C(F)(F)F)cc2nc(C3=NOC4(CCCCC4)C3)[nH]c12
InChIKey: GAPVJVYIORQQLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 15 mis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.5, ALogP 6, HBA 4, HBD 2, PSA 70.5, QED 0.49
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(C3=NOC4(CCOCC4)C3)nc2c1
InChIKey: UWXZOZMMZUQJSW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.39, ALogP 4.92, HBA 4, HBD 1, PSA 59.5, QED 0.66
Compound (SMILES): FC1(F)CCC2(CC1)CC(c1nc3cc(-c4ccccc4C(F)(F)F)ccc3[nH]1)=NO2
InChIKey: CAOHHGZDRMEMEU-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.4, ALogP 6.32, HBA 3, HBD 1, PSA 50.27, QED 0.48
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCOCC4)C3)nc2c1
InChIKey: WUPZJIZELGRPCZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.39, ALogP 5.94, HBA 4, HBD 1, PSA 59.5, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(Cl)c2[nH]c(C3=NOC4(CCOCC4)C3)nc2c1
InChIKey: HLMKJRBWLAKJSU-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.83, ALogP 5.58, HBA 4, HBD 1, PSA 59.5, QED 0.57