lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: KCOWYSBKBBTXJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 277.34, ALogP 1.96, HBA 3, HBD 1, PSA 69.39, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: NTWRVCBMENIWMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 287.34, ALogP 1.76, HBA 3, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(OCC(c2ccccc2)c2ccccc2)cc1
InChIKey: SQRBDZHKOWRCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.44, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(OCCN2CCOCC2)cc1
InChIKey: WAKMPLDWYRISBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 286.35, ALogP 0.05, HBA 5, HBD 1, PSA 81.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: NKRUDBUTVFONMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 320.39, ALogP 2.52, HBA 5, HBD 1, PSA 82.28, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCC#Cc3ccccc3)cc2s1
InChIKey: HSDWUTHWFCNZSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 344.42, ALogP 2.37, HBA 5, HBD 1, PSA 82.28, QED 0.74
Compound (SMILES): C#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIKey: BBQOSXJFQHQFIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 248.31, ALogP 0.41, HBA 3, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(F)(F)F
InChIKey: AHOWPOTYALGCNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA-12 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 294.25, ALogP 0.79, HBA 3, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIKey: BJXGLJBDCNUTAI-LJAQVGFWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIKey: HFVANGZKKLPTDI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.51, ALogP 3.86, HBA 8, HBD 2, PSA 134.65, QED 0.46
Compound (SMILES): COc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: QLGKYVWPTGEGNH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.44, ALogP 4.47, HBA 7, HBD 2, PSA 109.74, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1
InChIKey: HWQSOMYONXCKSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.42, ALogP 4.16, HBA 7, HBD 3, PSA 120.74, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1
InChIKey: FSLANARNWJMVIB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.43, ALogP 4.33, HBA 7, HBD 2, PSA 124.3, QED 0.51
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCO)c1-c1ccccc1
InChIKey: CLPVNBHEDIICDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.49, ALogP 3.86, HBA 8, HBD 4, PSA 132.77, QED 0.34
Compound (SMILES): COCCNc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: INYPLABHSCEPJW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 457.51, ALogP 4.52, HBA 8, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIKey: MAOHFSJHSQPOIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.85, ALogP 4.51, HBA 7, HBD 2, PSA 113.4, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N(C)C)c1-c1ccccn1
InChIKey: KCSHVKMBJVGPAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.48, ALogP 3.92, HBA 8, HBD 2, PSA 116.64, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CC(O)C2)c1-c1ccccn1
InChIKey: YNAOPYZDLMBFOU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.49, ALogP 3.03, HBA 9, HBD 3, PSA 136.87, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIKey: SDKFQQGWZJBBHR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.51, ALogP 3.69, HBA 9, HBD 2, PSA 125.87, QED 0.45
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIKey: MWBABUBJXYMUNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.42, ALogP 3.72, HBA 8, HBD 2, PSA 137.19, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FPSJEYDKDNQYJW-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in HEK293 cells assessed as cAMP level by GloSensor cAMP assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of pepsin A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C
InChIKey: MENPQHDIPOYDSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Reversible inhibition of human MAO-A expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.66, ALogP 5.62, HBA 4, HBD 0, PSA 20.64, QED 0.29
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(CCN1CCOCC1)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XXKSMVQSCWXLCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.52, ALogP 3.08, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioactivity by liquid scintillation counting analysis
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): C#CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: BWZTYHANPJYDDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1734.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 211.24, ALogP 0.35, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): C#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIKey: BBQOSXJFQHQFIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1621.7 nM (pChEMBL 5.789999961853027)
Descriptors: MW 248.31, ALogP 0.41, HBA 3, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIKey: BJXGLJBDCNUTAI-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity at mouse S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [3H]RTI-33 from GPR88 (unknown origin) by competition binding assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FPSJEYDKDNQYJW-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [3H]RTI-33 from GPR88 (unknown origin) by competition binding assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat brain BChE
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
InChIKey: CBZRKCOWJVRBOY-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.44, ALogP 4.33, HBA 4, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-IgM induced AKT Ser473 phosphorylation pre-incubated for 45 mins before Anti-IgM stimulation
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: AXTWZRIPELRWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 263.32, ALogP 1.91, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate receptor 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: W5VNF7
Assay: Agonist activity at dog S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of alpha-adrenoceptor 1A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: In vitro inhibition of human recombinant His-tagged ACC2 assessed as malonyl-CoA level
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha-adrenoceptor 2B (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: In vitro inhibition of human recombinant His-tagged ACC1 assessed as malonyl-CoA level
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha-adrenoceptor 2A (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of plasma by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyl-4-trifluoromethylcoumarin as fluorometric substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention toward either ACC1 or ACC2, follows. The ADP-Glo Kinase Assay kit from Promega was used. The ADP-Glo Kinase Assay is a luminescent ADP detection assay to measure enzymatic activity by quantifying the amount of ADP produced during an enzyme reaction. The assay is performed in two steps; first, after the enzyme reaction, an equal volume of ADP-Glo Reagent is added to terminate the reaction and deplete the remaining ATP. Second, the Kinase Detection Reagent is added to simultaneously convert ADP to ATP and allow the newly synthesized ATP to be measured using a luciferase/luciferin reaction. Luminescence can be correlated to ADP concentrations by using an ATP-to-ADP conversion curve. The detailed procedure is as follows. 50 μL of the compound being tested (600 uM in DMSO) was added to a 384-well dilution plate. The compound was diluted 1:3 in succession in DMSO for each row for 11 wells. 0.5 μL ACC2 working solution was added to 384-well white Optiplate assay plate. 0.5 μL diluted compound solution in each column from step 2 to assay plate, each row containing 2 replicates. For the last 2 rows, add 0.5 μL negative control (DMSO) in one row and 0.5 μL positive control (compound 1-97) in the other. The plates were incubated at room temperature for 15 minutes. 5 μL substrate working solution was added to each well to initiate reaction. Final ACC2 reaction concentrations consist of: 5 nM ACC2, 20 μM ATP, 20 μM acetyl-CoA, 12 mM NaHCO3, 0.01% Brij35, 2 mM DTT, 5% DMSO, test compound concentrations: 30 μM, 10 μM, 3.33 μM, 1.11 μM, 0.37 μM, 0.123 μM, 0.0411 μM, 0.0137 μM, 0.00457 μM, 0.00152 μM, and 0.00051 μM. Plates were incubated at room temperature for 60 minutes. 10 μL ADP glo reagent was added. Plates were incubated at room temperature for 40 minutes. 20 μL kinase detection reagent was added. Plates were incubated at room temperature for 40 minutes, then read on a Perkin Elmer EnVision 2104 plate reader for luminescence as Relative Light Units (RLU).Data for each concentration, as well as the positive and negative controls were averaged, and the standard deviation calculated. Percent inhibition was calculated by the formula: 100×(average negative control-compound)/(average negative control-average positive control). The IC50 for each compound was calculated by fitting the data with a non-linear regress ion equation: Y=Bottom+(Top−Bottom)/(1+10((Log IC50−X* HillSlope)), where X is the log of compound concentration and Y is percent inhibition.As shown in the following table, tested compounds of t
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention toward either ACC1 or ACC2, follows. The ADP-Glo Kinase Assay kit from Promega was used. The ADP-Glo Kinase Assay is a luminescent ADP detection assay to measure enzymatic activity by quantifying the amount of ADP produced during an enzyme reaction. The assay is performed in two steps; first, after the enzyme reaction, an equal volume of ADP-Glo Reagent is added to terminate the reaction and deplete the remaining ATP. Second, the Kinase Detection Reagent is added to simultaneously convert ADP to ATP and allow the newly synthesized ATP to be measured using a luciferase/luciferin reaction. Luminescence can be correlated to ADP concentrations by using an ATP-to-ADP conversion curve. The detailed procedure is as follows. 50 μL of the compound being tested (600 uM in DMSO) was added to a 384-well dilution plate. The compound was diluted 1:3 in succession in DMSO for each row for 11 wells. 0.5 μL ACC2 working solution was added to 384-well white Optiplate assay plate. 0.5 μL diluted compound solution in each column from step 2 to assay plate, each row containing 2 replicates. For the last 2 rows, add 0.5 μL negative control (DMSO) in one row and 0.5 μL positive control (compound 1-97) in the other. The plates were incubated at room temperature for 15 minutes. 5 μL substrate working solution was added to each well to initiate reaction. Final ACC2 reaction concentrations consist of: 5 nM ACC2, 20 μM ATP, 20 μM acetyl-CoA, 12 mM NaHCO3, 0.01% Brij35, 2 mM DTT, 5% DMSO, test compound concentrations: 30 μM, 10 μM, 3.33 μM, 1.11 μM, 0.37 μM, 0.123 μM, 0.0411 μM, 0.0137 μM, 0.00457 μM, 0.00152 μM, and 0.00051 μM. Plates were incubated at room temperature for 60 minutes. 10 μL ADP glo reagent was added. Plates were incubated at room temperature for 40 minutes. 20 μL kinase detection reagent was added. Plates were incubated at room temperature for 40 minutes, then read on a Perkin Elmer EnVision 2104 plate reader for luminescence as Relative Light Units (RLU).Data for each concentration, as well as the positive and negative controls were averaged, and the standard deviation calculated. Percent inhibition was calculated by the formula: 100×(average negative control-compound)/(average negative control-average positive control). The IC50 for each compound was calculated by fitting the data with a non-linear regress ion equation: Y=Bottom+(Top−Bottom)/(1+10((Log IC50−X* HillSlope)), where X is the log of compound concentration and Y is percent inhibition.As shown in the following table, tested compounds of t
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: In Vitro Acetyl-CoA Carboxylase (ACC) Inhibition Assay: An exemplary procedure for the in vitro ACC inhibition assay, which can be used to determine the inhibitory action of compounds of the invention toward either ACC1 or ACC2, follows. The ADP-Glo Kinase Assay kit from Promega was used. The ADP-Glo Kinase Assay is a luminescent ADP detection assay to measure enzymatic activity by quantifying the amount of ADP produced during an enzyme reaction. The assay is performed in two steps; first, after the enzyme reaction, an equal volume of ADP-Glo Reagent is added to terminate the reaction and deplete the remaining ATP. Second, the Kinase Detection Reagent is added to simultaneously convert ADP to ATP and allow the newly synthesized ATP to be measured using a luciferase/luciferin reaction. Luminescence can be correlated to ADP concentrations by using an ATP-to-ADP conversion curve. The detailed procedure is as follows. 50 μL of the compound being tested (600 uM in DMSO) was added to a 384-well dilution plate. The compound was diluted 1:3 in succession in DMSO for each row for 11 wells. 0.5 μL ACC2 working solution was added to 384-well white Optiplate assay plate. 0.5 μL diluted compound solution in each column from step 2 to assay plate, each row containing 2 replicates. For the last 2 rows, add 0.5 μL negative control (DMSO) in one row and 0.5 μL positive control (compound 1-97) in the other. The plates were incubated at room temperature for 15 minutes. 5 μL substrate working solution was added to each well to initiate reaction. Final ACC2 reaction concentrations consist of: 5 nM ACC2, 20 μM ATP, 20 μM acetyl-CoA, 12 mM NaHCO3, 0.01% Brij35, 2 mM DTT, 5% DMSO, test compound concentrations: 30 μM, 10 μM, 3.33 μM, 1.11 μM, 0.37 μM, 0.123 μM, 0.0411 μM, 0.0137 μM, 0.00457 μM, 0.00152 μM, and 0.00051 μM. Plates were incubated at room temperature for 60 minutes. 10 μL ADP glo reagent was added. Plates were incubated at room temperature for 40 minutes. 20 μL kinase detection reagent was added. Plates were incubated at room temperature for 40 minutes, then read on a Perkin Elmer EnVision 2104 plate reader for luminescence as Relative Light Units (RLU).Data for each concentration, as well as the positive and negative controls were averaged, and the standard deviation calculated. Percent inhibition was calculated by the formula: 100×(average negative control-compound)/(average negative control-average positive control). The IC50 for each compound was calculated by fitting the data with a non-linear regress ion equation: Y=Bottom+(Top−Bottom)/(1+10((Log IC50−X* HillSlope)), where X is the log of compound concentration and Y is percent inhibition.As shown in the following table, tested compounds of t
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.01, HBA 8, HBD 0, PSA 96.93, QED 0.38