lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@H](CCOCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SKDIRTOSPCYJBA-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 1.82, HBA 9, HBD 3, PSA 168.46, QED 0.27
Compound (SMILES): N#C[C@H](CCOCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JSLMHYSMBOKPPU-UPVQGACJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S using Cbz-Phe-Arg-AMC as substrate incubated for 60 mins measured for 20 mins by spectrofluorometrical analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 534.57, ALogP 2.21, HBA 9, HBD 3, PSA 168.46, QED 0.25
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c2ccc(-c3ccccc3)cc2)nn1
InChIKey: ANZFZARZEQENJQ-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4.5 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 645.51, ALogP 3.45, HBA 9, HBD 2, PSA 148.23, QED 0.21
Compound (SMILES): N#C[C@H](COCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIICSQSWOYKKRN-VPUSJEBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 4.5 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 631.49, ALogP 3.36, HBA 8, HBD 3, PSA 159.23, QED 0.2
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: JFPRYAZBGQMKNO-VPZZIHKRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccn2nc3c(c2n1)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: QZZSCRGUGISYCP-WOVYWWTOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WGVKSZJIOUBWHS-VPZZIHKRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1ccnc2c3c(nn12)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: WHCJCQWHYSCOHH-WOVYWWTOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): c1ccc(COc2cccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)c2)cc1
InChIKey: RAOLORXQSSGBAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR (unknown origin) cytoplasmic domain (645 to 1186 residues) autophosphorylation expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): Clc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIKey: LYQWMJNCMLZNBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant His6-tagged EGFR (unknown origin) cytoplasmic domain (645 to 1186 residues) autophosphorylation expressed in baculovirus infected Sf9 insect cells after 10 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 390.87, ALogP 5.47, HBA 4, HBD 0, PSA 34.06, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WZHJIUZBRLBDCP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 448.57, ALogP 4.55, HBA 6, HBD 0, PSA 60.98, QED 0.46
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: VZJHAKCDPHQMCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.45, ALogP 2.97, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): CN1CCN(c2ncnc3c(C#N)c4n(c23)CCCC4)CC1
InChIKey: CKGDYZYVUMGWBY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.38, ALogP 1.39, HBA 6, HBD 0, PSA 60.98, QED 0.8
Compound (SMILES): N#Cc1c2n(c3c(NCCCc4ccccc4)ncnc13)CCCC2
InChIKey: DYIGUYZCHOFXCV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.42, ALogP 3.68, HBA 5, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): N#Cc1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2
InChIKey: HYORLGVAHLPSFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.37, ALogP 3.25, HBA 5, HBD 1, PSA 66.53, QED 0.81
Compound (SMILES): N#Cc1c2n(c3c(Nc4ccccc4)ncnc13)CCCC2
InChIKey: XCXHUSAJEPRMFX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 289.34, ALogP 3.38, HBA 5, HBD 1, PSA 66.53, QED 0.79
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: KXDXDKJDPBMWPL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 524.76, ALogP 7, HBA 6, HBD 0, PSA 60.98, QED 0.32
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: QFADDTASKZIHPQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.73, ALogP 6.96, HBA 6, HBD 0, PSA 60.98, QED 0.35
Compound (SMILES): N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc12
InChIKey: AAOKPBUEBIBSRX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK2 cells assessed as pheophorbide A accumulation preincubated for 20 mins measured after 120 mins by flow cytometry
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 586.83, ALogP 8.55, HBA 6, HBD 0, PSA 60.98, QED 0.21
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
InChIKey: BCIPILGGOSCOMC-MHZLTWQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 633.84, ALogP 3.4, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: UBCQDVLHVQEUPW-XRFUAQTBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1004.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AQJDAJIMJIJQME-RUPCYPOASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 962.12, ALogP -1.47, HBA 13, HBD 12, PSA 357.9, QED 0.01
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BBSFNUWKFPLIJR-JDRZNSOUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1568.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CDSFGYYJZFLWLX-HJJFOVLISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1630.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KJUUQMJYKGOSKZ-VAMAGGONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1949.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
InChIKey: RXENDXVKKZXQPW-CSYVQODNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1054.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCC(=O)NCCCOCCOCCOCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CVDQYXOEEAGKLB-HPYHLGIWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1012.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JCKLYCFJKXMTIR-YQCXOBAMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation incubated for 2 hrs by alphascreen assay
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 1731
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: XKQNBVAZAFAZFL-FTCCNZMVSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QSDUMEKQISKWQM-CULIEIDSSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of AcK1 (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.78, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: FNCKZBZRSNSOLA-DWRRPZAGSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.44, ALogP 4.03, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: VVFCWFGNLTVHBL-CULIEIDSSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.4, ALogP 3.56, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: YQMFNWQNASFQAE-PLWLMNJCSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.37, ALogP 3, HBA 5, HBD 4, PSA 102.82, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(Oc4ccccc4)cc3)c2-c2ccc(OC(C)C)cc2)cc1
InChIKey: XMMSWQSSUYVMCR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) by isothermal titration microcalorimetric method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.66, ALogP 7.86, HBA 7, HBD 2, PSA 111.91, QED 0.16
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIKey: OTEIUEJPHNOGBG-ACDBMABISA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using N-terminal GST-tagged MEKK2 as substrate preincubated for 30 mins followed by substrate addition by scintillation proximity assay in presence of [3H]SAM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.1, ALogP 3.94, HBA 5, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC(NCc4ccccc4)CC3)c(Cl)cc2N1
InChIKey: SSDPURPCLGSTBN-NUNAXRQHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Non-competitive inhibition of full length N-terminal His-tagged SMYD3 (1 to 428 residues) (unknown origin) expressed in Escherichia coli using varying N-terminal GST-tagged MEKK2 substrate and fixed SAM levels preincubated for 30 mins followed by substrate addition by filter plate assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.13, ALogP 3.06, HBA 5, HBD 3, PSA 110.85, QED 0.47
Compound (SMILES): CC(NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1
InChIKey: ZEKIJJKMJBIZDL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.85, ALogP 4.77, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cncc4Cl)cc23)ccn1
InChIKey: IDTNHVSQAQYIPW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.31, ALogP 5.13, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(C4CC4)s3)cc21
InChIKey: HLWKISDEYFIAEV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in human Chem1 cell membrane by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.89, HBA 6, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cc1ccc(COCc2cc(=O)[nH]c(=O)n2COCc2ccccc2)cc1
InChIKey: VZORLJBBKUWKJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase p66/p51 K103N/Y181C mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.42, ALogP 2.74, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): O=c1cc(COCc2ccc(Cl)cc2)n(COCc2ccccc2)c(=O)[nH]1
InChIKey: CGKYUJUYGXTCKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase p66/p51 K103N/Y181C mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 386.84, ALogP 3.08, HBA 5, HBD 1, PSA 73.32, QED 0.65
Compound (SMILES): O=c1cc(COCc2ccccc2)n(COCc2cc(Cl)cc(Cl)c2)c(=O)[nH]1
InChIKey: HWUBBYOGNJQOCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 421.28, ALogP 3.73, HBA 5, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): N#Cc1ccc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)cc1
InChIKey: VWOLOXFIIPUENX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181C mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.4, ALogP 2.3, HBA 6, HBD 1, PSA 97.11, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1)N1c2cc(-n3c(=O)[nH]c4ncccc43)ccc2C(=O)NC1(C)C
InChIKey: WNYKGJHEQVIFGL-OAHLLOKOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): COc1cc(CCc2cc(Nc3ncnc4cc(N5CCN6CCCCC6C5)ccc34)n[nH]2)cc(OC)c1
InChIKey: OCMFTUJIRAAZFF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.65, ALogP 4.57, HBA 8, HBD 2, PSA 91.43, QED 0.35
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21
InChIKey: RYBRXOLQVVUVSC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using AMMC as substrate incubated for 45 mins by fluorescence analysis in presence of NADPH
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 480.56, ALogP 4.31, HBA 6, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21
InChIKey: CRZWHAXESOORIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using AMMC as substrate incubated for 45 mins by fluorescence analysis in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 3.97, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(CC4CCCN4)C3)CC2)n1
InChIKey: XTNGTZQKTPMVEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Induction of CCR4 internalisation in human HUT78 cells after 30 mins by flow cytometry
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.5, ALogP 4.46, HBA 6, HBD 1, PSA 47.53, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: AKWMLDWUORVTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.49, ALogP 3.01, HBA 7, HBD 0, PSA 75.46, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: VDJLCUIWYWCCEO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.5, ALogP 3.63, HBA 6, HBD 0, PSA 66.23, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1
InChIKey: KLYFMVNJPUCDKG-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.51, ALogP 3.4, HBA 7, HBD 0, PSA 75.46, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1
InChIKey: IKMGXHANXSBCRK-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
InChIKey: NAHLQGSZCFKYIR-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.52, ALogP 3.26, HBA 7, HBD 0, PSA 75.46, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: YCXOFUQHGUQXFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ZCBWPTBPKMKOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhibition of AKT phosphorylation at Ser-473 residue after 2 hrs by plate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.5, ALogP 2.87, HBA 7, HBD 0, PSA 75.46, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2[nH]1
InChIKey: CLRWMPFUTCKUQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: PCSNHSCJJFGAOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.42, ALogP 3.58, HBA 4, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)c2)c1
InChIKey: VDWADUHIPOMAQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.54, ALogP 2.99, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): O=C(Nc1nccs1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: ABHKOTMFSBTGPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: Ki = 20.94 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.57, ALogP 4.88, HBA 7, HBD 1, PSA 79.71, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIKey: QDWUGPSWQZHIER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of MBP-fused human recombinant FAAH with truncated N-terminal transmembrane domain expressed in Escherichia coli T7 using D-AMC substrate measured over 40 mins by fluorescence based assay
Measurement: Ki = 17.92 nM (pChEMBL 7.75)
Descriptors: MW 432.55, ALogP 5.42, HBA 5, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
InChIKey: CBAKEHNEEJTUGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.53, ALogP 2.38, HBA 7, HBD 3, PSA 116.06, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1
InChIKey: JONIGSIXPCHLPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.55, ALogP 2.39, HBA 8, HBD 2, PSA 105.2, QED 0.49
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1
InChIKey: DHFSWODVDVUGGC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 2, PSA 105.2, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1
InChIKey: FBTRDJIPJVBTHV-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.57, ALogP 2.17, HBA 9, HBD 2, PSA 118.09, QED 0.47
Compound (SMILES): Nc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: DXSFSGMRGCIRSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: PWRHYRPHBVYXDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.37, ALogP 3.89, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIKey: QHEBYEMECQRJMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.44, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1nccs1)C1c2ccccc2Oc2ccccc21
InChIKey: OHPWCFZNMSTUHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.36, ALogP 4.02, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
InChIKey: CNIKHLHYNGKNJM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of recombinant human Nav1.2 expressed in HEK293 cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.35, ALogP 2.71, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): NC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: KKEDIYUEGVYWPE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and plated at 22,500 cells/well in growth medium [MEM (Invitrogen #11095) with 10% FBS (Invitrogen #10082), 1 mM sodium pyruvate (Invitrogen, #C11360), 10 units/mL penicillin/10 U/mL streptomycin/29.2 μg/mL glutamine ((PSG 1%, Invitrogen #10378), 400 μg/mL zeocin (Invitrogen #R250) in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 60 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.36, ALogP 1.89, HBA 4, HBD 1, PSA 84.46, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)NC1CC1
InChIKey: RTLVFTLHWCSMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and plated at 22,500 cells/well in growth medium [MEM (Invitrogen #11095) with 10% FBS (Invitrogen #10082), 1 mM sodium pyruvate (Invitrogen, #C11360), 10 units/mL penicillin/10 U/mL streptomycin/29.2 μg/mL glutamine ((PSG 1%, Invitrogen #10378), 400 μg/mL zeocin (Invitrogen #R250) in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 60 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.42, ALogP 2.69, HBA 4, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CCCC1
InChIKey: WDZXHUWJTRJVTF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and plated at 22,500 cells/well in growth medium [MEM (Invitrogen #11095) with 10% FBS (Invitrogen #10082), 1 mM sodium pyruvate (Invitrogen, #C11360), 10 units/mL penicillin/10 U/mL streptomycin/29.2 μg/mL glutamine ((PSG 1%, Invitrogen #10378), 400 μg/mL zeocin (Invitrogen #R250) in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 60 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.45, ALogP 3.03, HBA 4, HBD 0, PSA 61.68, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
InChIKey: VVMSTQZOIKYVBV-HNNXBMFYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 425.44, ALogP 2.98, HBA 4, HBD 0, PSA 61.68, QED 0.65
Compound (SMILES): CC(C)CC(=O)CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIKey: XTPMCCMBFJVEOA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.7 were quickly thawed and plated at 25,000 cells/well in growth medium [DMEM (Invitrogen #11965) with 10% HI FBS (Invitrogen #10082), 2 mM glutamine, 100 units/mL penicillin, 0.1 mg/mL streptomycin (PSG, Sigma #G1146), and 500 μg/mL Geneticin (Invitrogen #10131)] in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 90 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 394.45, ALogP 4.02, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): O=C1N(Cc2ncco2)CCN1c1cccc2c1cnn2-c1ccccc1F
InChIKey: CWIZVJATUFGKBM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expressing recombinant human Nav1.8 (Essen, Ann Arbor, Mich.) were quickly thawed and plated at 22,500 cells/well in growth medium [MEM (Invitrogen #11095) with 10% FBS (Invitrogen #10082), 1 mM sodium pyruvate (Invitrogen, #C11360), 10 units/mL penicillin/10 U/mL streptomycin/29.2 μg/mL glutamine ((PSG 1%, Invitrogen #10378), 400 μg/mL zeocin (Invitrogen #R250) in black-walled, clear-bottom 384-well poly-D-lysine-coated assay plates (Greiner Bio-One, Frickenhausen, Germany) and incubated in a humidified 5% CO2 incubator at 37° C. On the day of the assay, medium was removed by aspiration, and cells were washed with assay buffer [HBSS (Invitrogen, Carlsbad, Calif.) containing 20 mM HEPES (Invitrogen, Carlsbad, Calif.)]. After washing, 30 μL assay buffer containing the fluorescent voltage-sensor probe CC2-DMPE (Invitrogen, Carlsbad, Calif.) at 20 μM and 0.01% pluronic F-127 (Invitrogen, Carlsbad, Calif.) was added to the cells. Cells were incubated for 40 minutes at room temperature in the dark. Following the incubation, the cells were washed and 30 μL assay buffer containing 2.5 μM DiSBAC2(3) substrate (Invitrogen, Carlsbad, Calif.) and 0.5 mM VABSC-1 (Invitrogen, Carlsbad, Calif.) was added to the cells. The cells were incubated for 60 minutes at room temperature in the dark. Fluorescence readings were made using a FLIPR®TETRA (Molecular Devices, Sunnyvale Calif.) equipped with voltage-sensor probe optics.
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 377.38, ALogP 3.59, HBA 5, HBD 0, PSA 67.4, QED 0.55
Compound (SMILES): CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
InChIKey: RLXGMHWKXRLKHB-RDJZCZTQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of recombinant human Nav1.2 expressed in HEK293 cells preincubated for 40 mins followed by DiSBAC2 substrate addition measured after 90 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.49, ALogP 2.75, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: XBKGMJNNALFSAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.8, ALogP 3.37, HBA 5, HBD 2, PSA 105.39, QED 0.66
Compound (SMILES): CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
InChIKey: PPXUWNRZEJBIOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.81, ALogP 3.71, HBA 6, HBD 2, PSA 103.02, QED 0.71
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
InChIKey: SBDWTBISUBYOMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 262.68, ALogP 3.49, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: PNROEQYQIZJINW-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.58, ALogP 4.12, HBA 6, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
InChIKey: ROTBWFGDDNEYCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 3, PSA 83.58, QED 0.26
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: PGSGTPNUOJTSEM-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.54, ALogP 3.98, HBA 6, HBD 4, PSA 91.18, QED 0.25
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: FNDYKBLJPFQMEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.54, ALogP 4.49, HBA 5, HBD 3, PSA 70.95, QED 0.3
Compound (SMILES): COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: VAGMAHDJGBPZIB-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.57, ALogP 3.61, HBA 7, HBD 4, PSA 109.28, QED 0.23
Compound (SMILES): COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
InChIKey: XFQRGEPJIICUBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.57, ALogP 4.12, HBA 6, HBD 3, PSA 89.05, QED 0.27