lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(CCC3CC3)ccc1-2
InChIKey: CGLMQSKTQZSXCH-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 382.46, ALogP 2.6, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COC3COC3)ccc1-2
InChIKey: MJIQIOIDMFDDBI-KRWDZBQOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 400.43, ALogP 1.18, HBA 8, HBD 0, PSA 81.04, QED 0.72
Compound (SMILES): CC1(COCc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)COC1
InChIKey: VHYAHDGHXLDCRL-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.49, ALogP 1.81, HBA 8, HBD 0, PSA 81.04, QED 0.67
Compound (SMILES): CCC(C)(C)CNc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: BGXQHNQYMRFIGL-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 413.52, ALogP 3.11, HBA 7, HBD 1, PSA 74.61, QED 0.75
Compound (SMILES): CC(C)C(O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: HXNYJZAEGHSVKR-YMXDCFFPSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 414.5, ALogP 2.21, HBA 7, HBD 1, PSA 82.81, QED 0.75
Compound (SMILES): CCCCC(CC)CNc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: ALSNCWKOUFIJHW-ZYZRXSCRSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 441.57, ALogP 3.89, HBA 7, HBD 1, PSA 74.61, QED 0.6
Compound (SMILES): COCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: VFPRXDIPJDALBQ-INIZCTEOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 388.42, ALogP 1.29, HBA 8, HBD 0, PSA 81.04, QED 0.66
Compound (SMILES): CCOCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: PEFSAXPTEDRHFK-KRWDZBQOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 402.45, ALogP 1.68, HBA 8, HBD 0, PSA 81.04, QED 0.62
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CC3)ccc1-2
InChIKey: XFWPJCXTBXFACX-KRWDZBQOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 384.43, ALogP 2.05, HBA 7, HBD 0, PSA 71.81, QED 0.76
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCCF)ccc1-2
InChIKey: HDGSQKHLTYKQFN-HNNXBMFYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.38, ALogP 1.61, HBA 7, HBD 0, PSA 71.81, QED 0.76
Compound (SMILES): COCCOCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: XVEMVXXDOOBYHB-IBGZPJMESA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 426.47, ALogP 1.28, HBA 8, HBD 0, PSA 81.04, QED 0.49
Compound (SMILES): CCOCCOCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: JYCHUBYLKOFCRG-FQEVSTJZSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 1.67, HBA 8, HBD 0, PSA 81.04, QED 0.46
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCOCCF)ccc1-2
InChIKey: KPCFQZWDXFNIFC-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 414.43, ALogP 1.6, HBA 7, HBD 0, PSA 71.81, QED 0.53
Compound (SMILES): CC(C)(C)COCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: DFIYXVFBAYHFHF-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 414.5, ALogP 2.82, HBA 7, HBD 0, PSA 71.81, QED 0.72
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COC3CCCCC3)ccc1-2
InChIKey: XIWIBKWGVWDVAZ-FQEVSTJZSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 426.51, ALogP 3.11, HBA 7, HBD 0, PSA 71.81, QED 0.71
Compound (SMILES): O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CC3)ccc1-2
InChIKey: ABVVTAOXKDJPMY-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 398.46, ALogP 2.19, HBA 7, HBD 0, PSA 71.81, QED 0.71
Compound (SMILES): C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIKey: UDEWBHZYVLSYNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 338.36, ALogP 1.24, HBA 6, HBD 0, PSA 62.58, QED 0.79
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#Cc3ncccn3)ccc1-2
InChIKey: RORQQZAQQRNVCC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.44, ALogP 1.45, HBA 8, HBD 0, PSA 88.36, QED 0.6
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCNc3ccccc3)ccc1-2
InChIKey: YHSONAVIPVCZDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 443.5, ALogP 2.72, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC(O)c3cccnc3)ccc1-2
InChIKey: QOACGHRYBVFGBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 445.48, ALogP 1.74, HBA 8, HBD 1, PSA 95.7, QED 0.61
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIKey: YJRYAOMRRMQDAV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 412.49, ALogP 2.72, HBA 7, HBD 0, PSA 71.81, QED 0.73
Compound (SMILES): COC(C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)C(C)C
InChIKey: RIDUIZFRYDXCCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 2.28, HBA 7, HBD 0, PSA 71.81, QED 0.69
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChIKey: IRBAWVGZNJIROV-GOSISDBHSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 2.02, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): CC(C)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: DOHKQKMAJBATQH-SFHVURJKSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 380.44, ALogP 2.27, HBA 6, HBD 0, PSA 62.58, QED 0.76
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCn3ccnc3)ccc1-2
InChIKey: LQTVLMJGKMGMCX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 1.51, HBA 8, HBD 0, PSA 80.4, QED 0.6
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCC3CC3)ccc1-2
InChIKey: CGLMQSKTQZSXCH-GOSISDBHSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 382.46, ALogP 2.6, HBA 6, HBD 0, PSA 62.58, QED 0.77
Compound (SMILES): O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2
InChIKey: YJRYAOMRRMQDAV-LJQANCHMSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 412.49, ALogP 2.72, HBA 7, HBD 0, PSA 71.81, QED 0.73
Compound (SMILES): O=c1nc(OCC2COCCO2)cc2n1CCc1cc(CCC(O)c3cccnc3)ccc1-2
InChIKey: DKAOVRWVJAWHND-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 449.51, ALogP 2.32, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): C=CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O
InChIKey: OHYVFARVVNPKGA-MRXNPFEDSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 1.83, HBA 7, HBD 0, PSA 71.81, QED 0.72
Compound (SMILES): C=CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O
InChIKey: OHYVFARVVNPKGA-INIZCTEOSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 1.83, HBA 7, HBD 0, PSA 71.81, QED 0.72
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: UHBUWVOGMJVWLO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 1.93, HBA 8, HBD 1, PSA 106.9, QED 0.52
Compound (SMILES): N#Cc1cc(-c2cc(=O)n3ncc(-c4ncco4)c3[nH]2)ccc1O
InChIKey: MAXXXVMPTQZMKP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 319.28, ALogP 1.92, HBA 7, HBD 2, PSA 120.21, QED 0.58
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: OQQXWEMKBUBLPX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.23, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CC(C)Oc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1Cl
InChIKey: WIVFKSDFSNYMHH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.53, HBA 6, HBD 1, PSA 77.21, QED 0.58
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F
InChIKey: IWEBIJJVYGLXJB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 353.36, ALogP 2.63, HBA 6, HBD 1, PSA 77.21, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccnn4C)c3[nH]2)ccc1F
InChIKey: BQWVTKPCISMTTI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.24, HBA 6, HBD 1, PSA 77.21, QED 0.62
Compound (SMILES): CCNC(=O)Cc1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12
InChIKey: RZJWTNCBPYNMDF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.8, ALogP 2.03, HBA 5, HBD 2, PSA 88.49, QED 0.73
Compound (SMILES): CNC(=O)Cc1cnn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c12
InChIKey: MSGXQZNOHDALDC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 1.64, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)n1
InChIKey: RIKOMENGFKMLDR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 1.98, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5n[nH]cc5C)c4[nH]3)ccc21
InChIKey: SXJMRAFZUXRZER-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5c(C)cnn5C)c4[nH]3)ccc21
InChIKey: ZZVVJRGVMFMZSD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.77, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc(C)no5)c4[nH]3)ccc21
InChIKey: QZCLMNXJPLBVNY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5oncc5C)c4[nH]3)ccc21
InChIKey: AUDDJOJWATYOAB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CC(C)n1ncc2cc(-c3cc(=O)n4ncc(-c5ccnn5C)c4[nH]3)ccc21
InChIKey: BNCGYGYBQBUYAJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.02, HBA 7, HBD 1, PSA 85.8, QED 0.53
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(CC#N)c3[nH]2)ccc1Cl
InChIKey: WXPFKCSFJZMCIG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 2.42, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5onc(C)c5c4)[nH]c23)n1
InChIKey: HQCMWRSNXBRIHX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5onc(C)c5c4)[nH]c23)o1
InChIKey: BQRBABSSHLXRGZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)n1
InChIKey: HYTJWCBUAPWTHV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 425.75, ALogP 3.64, HBA 7, HBD 1, PSA 98.31, QED 0.54
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc4c(cnn4C)c3)[nH]c12
InChIKey: TYCYUVMLSRTZRK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.46, HBA 7, HBD 1, PSA 85.8, QED 0.54
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)[nH]c12
InChIKey: WHSLVXYLEHCHKV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 437.81, ALogP 4.17, HBA 6, HBD 1, PSA 77.21, QED 0.51
Compound (SMILES): CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: FCIVVNYKUAMPGH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 3.88, HBA 5, HBD 1, PSA 67.98, QED 0.59
Compound (SMILES): Cn1ccc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)n1
InChIKey: BJNCJAPGKGCFPX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.78, ALogP 3.68, HBA 6, HBD 1, PSA 77.21, QED 0.54
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCCO5)[nH]c23)n1
InChIKey: YLVIGGSXZNZFHF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 351.32, ALogP 1.82, HBA 8, HBD 1, PSA 107.54, QED 0.59
Compound (SMILES): Cn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(Cl)c3)[nH]c12
InChIKey: RDRXNLIVEYXAJO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 3.4, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C5COC5)c4)[nH]c23)n1
InChIKey: VQEJJXJEGWTPTI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.38, ALogP 1.97, HBA 9, HBD 1, PSA 116.13, QED 0.5
Compound (SMILES): Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(Cl)c4)[nH]c23)n1
InChIKey: BCZCGUJXXNNYGA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.18, ALogP 3.35, HBA 6, HBD 1, PSA 89.08, QED 0.59
Compound (SMILES): Cc1csc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(Cl)c4)[nH]c23)n1
InChIKey: JQVRPQQKFVOTBT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.26, ALogP 4.43, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(Cl)c4)[nH]c23)s1
InChIKey: LFMHYXJRWQFTLY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 377.26, ALogP 4.43, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CCCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)ccc21
InChIKey: STEIRXYWXOEFEI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.41, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): CCn1nc(C)c2cc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)ccc21
InChIKey: BIWBQFHNDTUSBJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.33, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc(Cl)cc4)[nH]c23)s1
InChIKey: RLTZZHLVMUABCW-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.81, ALogP 3.77, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5C)c4)[nH]c23)o1
InChIKey: MLDHOGJBNMWBRB-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.54, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3cc(=O)n4ncc(C#N)c4[nH]3)ccc21
InChIKey: UWFGXDBGQVIHAH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 290.29, ALogP 1.45, HBA 6, HBD 1, PSA 91.77, QED 0.57
Compound (SMILES): CCn1ncc2ccc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)cc21
InChIKey: PIZWUZVVFSHPPI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.71, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): Cc1noc2ccc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)cc12
InChIKey: BIFPHXXMJMTNLL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 2.79, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): CCn1ncc2ccc(-c3cc(=O)n4ncc(-c5nc(C)no5)c4[nH]3)cc21
InChIKey: POLLZMMOLYXMQM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.37, ALogP 2.42, HBA 8, HBD 1, PSA 106.9, QED 0.53
Compound (SMILES): CCn1ncc2ccc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)cc21
InChIKey: CURQZBAZBSHDSQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): O=c1cc(-c2ccc(Cl)cn2)[nH]c2c(-c3ncco3)cnn12
InChIKey: MCIVCCSWLGXGKP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.7, ALogP 2.39, HBA 6, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c2c1-c1nc(C)no1
InChIKey: ULHODASTCHOGDR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.98, HBA 8, HBD 1, PSA 106.9, QED 0.51
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4nc(C)c(-c5nc(C)no5)c4[nH]3)ccc21
InChIKey: FXWMEDKPGQUELM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.73, HBA 8, HBD 1, PSA 106.9, QED 0.52
Compound (SMILES): CCCc1nn2c(=O)cc(-c3ccc4c(cnn4CC)c3)[nH]c2c1-c1nc(C)no1
InChIKey: LZLRAPNSYSEVTN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 3.37, HBA 8, HBD 1, PSA 106.9, QED 0.48
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc(Cl)c(OC)c3)[nH]c2c1-c1nc(C)no1
InChIKey: JDGOTTWGDXSELY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 385.81, ALogP 3.27, HBA 7, HBD 1, PSA 98.31, QED 0.58
Compound (SMILES): Cc1noc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc12
InChIKey: LYTYOTAUGJPQCF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 2.79, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(C)noc5c4)[nH]c23)o1
InChIKey: NCYQZXXHOWLRKO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): CCc1noc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc12
InChIKey: XPLGHUMUWMJNMF-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.05, HBA 7, HBD 1, PSA 102.22, QED 0.54
Compound (SMILES): CCc1noc2cc(-c3cc(=O)n4ncc(-c5ncc(C)o5)c4[nH]3)ccc12
InChIKey: NSIQNNYJCATBQL-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 3.36, HBA 7, HBD 1, PSA 102.22, QED 0.53
Compound (SMILES): Cc1noc2cc(-c3cc(=O)n4ncc(C(N)=O)c4[nH]3)ccc12
InChIKey: REQHEAZECRCMGI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 309.29, ALogP 1.24, HBA 6, HBD 2, PSA 119.28, QED 0.58
Compound (SMILES): CCc1noc2cc(-c3cc(=O)n4ncc(C(N)=O)c4[nH]3)ccc12
InChIKey: VODLPQBTIAJPEM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP 1.49, HBA 6, HBD 2, PSA 119.28, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: CRBBMTVUBHEEAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.37, ALogP 2.03, HBA 6, HBD 0, PSA 62.58, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2CCc3ccccc3O2)nc1=O
InChIKey: CFTLGKJHVXVWCT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.44, ALogP 3.25, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: BNFSDWFPQICEMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 392.41, ALogP 2.69, HBA 7, HBD 0, PSA 71.81, QED 0.68
Compound (SMILES): C=CCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: OKWKHYPIBJNYJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.41, ALogP 2.59, HBA 6, HBD 0, PSA 62.58, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2Cc3ccccc3O2)nc1=O
InChIKey: OPKHZFMSWRPFAF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.41, ALogP 2.86, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(O)ccc1-2
InChIKey: RZSBBIABUJRCNZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.34, ALogP 1.73, HBA 6, HBD 1, PSA 73.58, QED 0.93
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3)ccc1-2
InChIKey: DTXHMKXGUACENM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 404.47, ALogP 3.6, HBA 6, HBD 0, PSA 62.58, QED 0.63
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccnc3)ccc1-2
InChIKey: WEULXIXWTYFKLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 75.47, QED 0.63
Compound (SMILES): N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: PWKVFCCOYSSMRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.93, HBA 7, HBD 0, PSA 86.37, QED 0.82
Compound (SMILES): CCCCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: LAXPWGVONMIRGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 3.2, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCC3CC3)ccc1-2
InChIKey: MHGVKCIHBUUROS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.43, ALogP 2.81, HBA 6, HBD 0, PSA 62.58, QED 0.78
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCc3ccccc3)ccc1-2
InChIKey: HNKQMNAXSPPXFC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.49, ALogP 3.65, HBA 6, HBD 0, PSA 62.58, QED 0.59
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2
InChIKey: RCYHIHHLAVJHHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 75.47, QED 0.63
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: ZTIKVDINYSHSCA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.45, ALogP 3, HBA 7, HBD 0, PSA 75.47, QED 0.63
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3)ccc1-2
InChIKey: MJRBGFMSZOVKPD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 434.49, ALogP 3.48, HBA 7, HBD 0, PSA 71.81, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCC2CCCCO2)nc1=O
InChIKey: QGGCJRGMWINUAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 342.4, ALogP 2.42, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: UZEPDMUBQGGGNV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 429.48, ALogP 3.47, HBA 7, HBD 0, PSA 86.37, QED 0.6
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCC3COc4ccccc4O3)ccc1-2
InChIKey: KDLPXVRMQPGORL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 462.5, ALogP 3.24, HBA 8, HBD 0, PSA 81.04, QED 0.56
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: DUXOFHMFDDPNNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 3.47, HBA 7, HBD 0, PSA 86.37, QED 0.6
Compound (SMILES): N#Cc1ccccc1COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: YABVYGVWFMTUMQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 429.48, ALogP 3.47, HBA 7, HBD 0, PSA 86.37, QED 0.6
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccc(Cl)cc3)ccc1-2
InChIKey: QSMXGALMGIQPTD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 438.91, ALogP 4.26, HBA 6, HBD 0, PSA 62.58, QED 0.58
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(Cl)c3)ccc1-2
InChIKey: LLEGEYDOCIYZBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 438.91, ALogP 4.26, HBA 6, HBD 0, PSA 62.58, QED 0.58
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3Cl)ccc1-2
InChIKey: OGCDYKVONHOHGF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.91, ALogP 4.26, HBA 6, HBD 0, PSA 62.58, QED 0.58