lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: PXAHDRNJXPSAOM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.57, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: RCKGPFBLKYHYLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.15, HBA 5, HBD 2, PSA 104.81, QED 0.34
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: NRXHTFQLPJYTDJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.33, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2ncncc12
InChIKey: KBCSWYYCXBAYQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 2.52, HBA 6, HBD 2, PSA 117.7, QED 0.5
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WZVXQYZKRZTNMS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: NFYTUNJMFBDOIS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: IBMILCSIIZIDMM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: DONVRCWJZNUWRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: ZGBMZUDIZLILNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 1.55, HBA 5, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: QFTGMPZTCQCHJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.08, HBA 5, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: FAAMBXNVUIGUQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.73, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: VVVJJYUNXSHGHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.87, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBOOYEEUYQAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: RQYFODKCSGYHQP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 1.32, HBA 6, HBD 2, PSA 117.28, QED 0.62
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: AYNPREOOEAUVFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.27, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: NKHIQFHSMFIWPR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: CBQSHGFHYYEZOK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: SGFYJAJJLZZCEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.26, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
InChIKey: NTJWGAMUBSMNEW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.93, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: VPQJNEVRBOFSGE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 2.63, HBA 6, HBD 2, PSA 114.04, QED 0.58
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: DHBDYCKHLDJWCI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 494.43, ALogP 4.16, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
InChIKey: UOAWSIVVNJAGDE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) expressed in Escherichia coli
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 2.49, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3F)c12
InChIKey: CQCHGINJELMJDM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 512.42, ALogP 4.3, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: FILCETVOSUZXMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCC2)c1F)c1c[nH]c2ncncc12
InChIKey: FQZJBDRTXBTQQQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 2.76, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(F)cc2F)c1F)c1c[nH]c2ncncc12
InChIKey: BRDJQEUQMCNQMI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2c(F)cccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: FUQUJGTTWIMJGV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c12
InChIKey: NMIWYJBIGBZKLE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 445.41, ALogP 2.67, HBA 7, HBD 2, PSA 126.93, QED 0.44
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccn(C)n1
InChIKey: YSCXUJRCRMNCCK-LMARGRMVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 1, PSA 104.21, QED 0.63
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C
InChIKey: IHATZDQTQIWTFH-LMARGRMVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 1, PSA 104.21, QED 0.63
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1nccn1C
InChIKey: ZCRLKBVBDWDHIV-LMARGRMVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 1, PSA 104.21, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5CCOC5)C[C@@H]43)nc(C3CC3)n2)cc1OC(F)F
InChIKey: RGEFPLPFUWQZLY-XUUTUVKVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.47, ALogP 3.03, HBA 7, HBD 1, PSA 86.39, QED 0.76
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1
InChIKey: GBEPGNYMAAUMDC-FIRGRZAASA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 429.52, ALogP 4.12, HBA 7, HBD 1, PSA 86.39, QED 0.63
Compound (SMILES): CC(Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIKey: RNOGQGIHAFAUBK-UNWPMLMHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 430.51, ALogP 3.51, HBA 8, HBD 1, PSA 99.28, QED 0.63
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1ccccn1
InChIKey: MYOVJXZQZZKTST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.48, ALogP 3.74, HBA 7, HBD 1, PSA 90.05, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1nccs1
InChIKey: NTTIQHRWNZJZDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.5, ALogP 3.8, HBA 8, HBD 1, PSA 90.05, QED 0.68
Compound (SMILES): CC(Oc1cc(-c2cc(N3CCC3)nc(C3CC3)n2)cnc1N)c1ccn(C)n1
InChIKey: MZJBFIVZVMPMRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.48, ALogP 3.08, HBA 8, HBD 1, PSA 94.98, QED 0.69
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(C4CCOC4)C[C@@H]32)n1
InChIKey: QTIPCEBKBHFQIU-TYCZGQAESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.46, ALogP 2.72, HBA 7, HBD 1, PSA 86.39, QED 0.77
Compound (SMILES): Nc1ncc(-c2cc(C3CCN(C4COC4)C3)cc(C3CC3)n2)cc1OC(F)F
InChIKey: RSJOHNHJSZDFEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.45, ALogP 3.39, HBA 6, HBD 1, PSA 73.5, QED 0.8
Compound (SMILES): CC1CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1
InChIKey: YNXQMEOOIAVACB-VNXPTHQBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 418.45, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Cc1csc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)n1
InChIKey: IZSWOHGDYNYOSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.53, ALogP 4.11, HBA 8, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CC1C
InChIKey: DTEGZFXHGOLDKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.49, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): CC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1
InChIKey: CPWAXZRSOYLLDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CN(CC(C)O)C[C@@H]32)n1
InChIKey: VDFSZXGVPFLXPY-HHTXZJQKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.45, ALogP 2.31, HBA 7, HBD 2, PSA 97.39, QED 0.73
Compound (SMILES): COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C(C)C1
InChIKey: STVDXMOVKVJSHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.49, ALogP 2.76, HBA 8, HBD 1, PSA 89.63, QED 0.68
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: ADILCYSDZPCUMZ-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 523.49, ALogP 4.28, HBA 6, HBD 1, PSA 91.02, QED 0.4
Compound (SMILES): C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: VFBIKSRJAYHXKT-INIZCTEOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.94, ALogP 4.92, HBA 5, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(C#N)cc1F)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: UQYHBYGMRLHCGS-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.51, ALogP 3.84, HBA 7, HBD 1, PSA 94.26, QED 0.51
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(C(F)(F)F)cc1
InChIKey: RKEYNFCXIQULBK-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 519.96, ALogP 4.48, HBA 6, HBD 1, PSA 70.47, QED 0.54
Compound (SMILES): C[C@H](Nc1nc2c(c(=O)n1N(C)C)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: WPWVBCPZYOIHFC-HNNXBMFYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.4, ALogP 4.12, HBA 6, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: OKAQLHMRGWUDIT-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.91, ALogP 4.35, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: IUPZDWCKTBBVGT-AWEZNQCLSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.47, ALogP 3.7, HBA 7, HBD 1, PSA 100.25, QED 0.52
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-n3ccnc3)cc1)CC2
InChIKey: WVPHGHJKJLNEEZ-FQEVSTJZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 560.58, ALogP 4.84, HBA 7, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2
InChIKey: QBJKBZBEHOZUTC-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.52, ALogP 4.67, HBA 6, HBD 1, PSA 91.02, QED 0.38
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: BVHLHXNYDYAUQE-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.53, ALogP 4.53, HBA 6, HBD 1, PSA 91.02, QED 0.5
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
InChIKey: QLXSZTKJEPKLTH-KRWDZBQOSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 528.96, ALogP 5.31, HBA 5, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-c3cnco3)cc1)CC2
InChIKey: IXQLYWHKUGBYAE-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 561.56, ALogP 5.31, HBA 7, HBD 1, PSA 93.26, QED 0.32
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3ccccn3n1)CC2
InChIKey: LVADPRNCVJUMEX-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 534.54, ALogP 4.3, HBA 7, HBD 1, PSA 84.53, QED 0.39
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)CCC(=O)N3)CC2
InChIKey: RJUYGBKLPBHDEW-SFHVURJKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 563.58, ALogP 4.54, HBA 6, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2
InChIKey: VFLQFQQOOMTJOP-IBGZPJMESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 545.57, ALogP 5.21, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CCC(Nc1nc2c(c(=O)n1OC)CN(C(=O)c1ccc(Cl)cc1)CC2)c1ccc(Cl)cc1
InChIKey: RSMACJLDIQWSPI-UHFFFAOYSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Intracellular Calcium Mobilization Assay: HEK293 cells expressing human GPR10 were maintained in Dulbecco's Modified Eagles' medium supplemented with 10% fetal bovine serum, 1% penicillin-streptomycin and 20 mM HEPES at 37° C. in a 5% CO2 incubator. GPR10-expressing HEK293 cells were placed in poly-D-lysine coated 96-well culture plates and cultured for 18-24 hr before the test at a density of 3×104 cells/well. The cells were incubated with 2.5 nM Fluo-8 for 1 hr at room temperature in Recording Buffer containing 1% bovine serum albumin, 0.01% pluronic F-127 and 20 mM HEPES, Hanks Balanced Buffered Saline, pH 7.4. The cells were incubated with test compounds for 15 min at room temperature, and then PrRP (the final concentration, 1 nM) was added into the medium. The changes in intracellular calcium-dependent fluorescence were monitored using a fluorescence imaging plate reader (FDSS3000, Hamamatsu Photonics K.K.). Fluo-8 fluorescence was measured with excitation at 490 nm and emission at 520 nm.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.39, ALogP 4.37, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: YLSJTYRJCPJANT-STQMWFEESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: LDNZHVCNCBRULY-OBJOEFQTSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 454.53, ALogP 1.73, HBA 7, HBD 6, PSA 192.66, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: WGEOKEOSKNNXJR-ROUUACIJSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 497.56, ALogP 2.12, HBA 6, HBD 7, PSA 199.22, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IORMEDGSRKTVIP-PJODQICGSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.4, ALogP 1.8, HBA 7, HBD 6, PSA 196.32, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: UOFNGKUACCJHJL-UHORWHLBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 590.68, ALogP 3.65, HBA 7, HBD 6, PSA 200.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IXUHQJPJNUMHQP-XQAUZQBESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.58, ALogP 2.05, HBA 6, HBD 7, PSA 199.22, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc2ccccc2n1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: NFHSXVACOASBIC-DCPHZVHLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 509.57, ALogP 2.19, HBA 7, HBD 6, PSA 196.32, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: SQROLYHEFVJVLY-QRTARXTBSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.52, ALogP 1.64, HBA 6, HBD 6, PSA 183.43, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1Oc1ccccc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: MUPODANUVUXOHP-NYDSKATKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 550.62, ALogP 3.43, HBA 7, HBD 6, PSA 192.66, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(OC)c1OC)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: CRYCJEWXDIHPKO-YEWWUXTCSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 518.57, ALogP 1.66, HBA 8, HBD 6, PSA 201.89, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(OC)cc1OC)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: VUPOPVAYZAPXSS-AXHNFQJDSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.57, ALogP 1.66, HBA 8, HBD 6, PSA 201.89, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(N(C)C)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: NVDLCGIHQBXLOP-FNHZYXHNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.59, ALogP 1.7, HBA 7, HBD 6, PSA 186.67, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: QDGCGWPFKZOTNH-IRXDYDNUSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 490.54, ALogP 1.71, HBA 6, HBD 6, PSA 183.43, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCc2ccccc21)c1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)co1
InChIKey: IGMASZBOANICEF-NMCQPPDNSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.61, ALogP 2.44, HBA 6, HBD 6, PSA 183.43, QED 0.14