lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 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 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 360.38, 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 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 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, 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 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 314.73, ALogP 2.42, HBA 5, HBD 1, PSA 83.18, QED 0.8
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 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 347.33, ALogP 3.1, HBA 7, HBD 1, PSA 102.22, QED 0.53
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 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 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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): 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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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(-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 human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET 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): 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 at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.37, ALogP 2.03, HBA 6, HBD 0, PSA 62.58, QED 0.86
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 at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.41, ALogP 2.69, HBA 7, HBD 0, PSA 71.81, QED 0.68
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 (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 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 at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.4, ALogP 2.42, HBA 6, HBD 0, PSA 62.58, QED 0.85
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 (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 462.5, ALogP 3.24, HBA 8, HBD 0, PSA 81.04, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: QIQHCOKFDZQAES-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.42, ALogP 2.15, HBA 8, HBD 1, PSA 109.11, QED 0.63
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc([N+](=O)[O-])c3)ccc1-2
InChIKey: DIFYITUPDQZSRN-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 449.46, ALogP 3.51, HBA 8, HBD 0, PSA 105.72, QED 0.4
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LASKSKRPEGVYCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.62, ALogP 4.01, HBA 12, HBD 0, PSA 90.39, QED 0.32
Compound (SMILES): CCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: MJFCEHWKFQBBPB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.52, ALogP 4.82, HBA 10, HBD 0, PSA 83.91, QED 0.36
Compound (SMILES): COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLKUSWOEHSSOHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F
InChIKey: SRBBOMBEHYDUNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.86, ALogP 2.63, HBA 6, HBD 3, PSA 130.15, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F
InChIKey: FKMIDKFGUSTAIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.1, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: OQUFFWRSVMOREL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 2.72, HBA 5, HBD 3, PSA 117.26, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CCCC3)nc2)c1F
InChIKey: FNTLCAGZNVQXTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.63, HBA 5, HBD 3, PSA 100.19, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c1F
InChIKey: ALIYGCIVOHXRGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 471.34, ALogP 4.93, HBA 4, HBD 3, PSA 103.95, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F
InChIKey: DVSAKSWEWPBWQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 4.79, HBA 7, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: RBZANJBJFUKPPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.88, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIKey: FIRWVYAOEXPPDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3cccs3)nc2)c1F
InChIKey: NZRAONTUJYLWKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.99, ALogP 4.95, HBA 6, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIKey: ONPHNVBFVXFPQU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 476.96, ALogP 4.89, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccn23)c1F
InChIKey: XQVSRTFBHRXEFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 3.53, HBA 5, HBD 2, PSA 92.57, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(NC(C)=O)nc2)c1F
InChIKey: VIBFRNXRUQYPPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.08, HBA 5, HBD 3, PSA 100.19, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2cnc3ccccc3c2)c1F
InChIKey: UBXTYZPKAFSYPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.28, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NCc2cnc3ccccc3c2)c1F
InChIKey: NUUOTAFNMNIBRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.28, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(COc2cnc3ccccc3c2)c1F
InChIKey: GOLCVFKZKIIDKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.24, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: BEYMVCMQFKLZRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of full-length human potassium channel Kv1.5 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 515.66, ALogP 4.35, HBA 6, HBD 0, PSA 78.87, QED 0.28
Compound (SMILES): COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: OSQOURHXWJQPNS-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in HEK293 cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release measured at 0.1 to 3 secs interval by fluo-4 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.19, HBA 8, HBD 1, PSA 99.85, QED 0.7
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1F
InChIKey: XNCUTAOOUAZFRX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.28, HBA 4, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: BILYRRPAXVLYRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.87, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: SKZTUPIPRLPDKY-CGOBSMCZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.21, ALogP 2.96, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ZXYUSNLUAQYJFK-NSKAYECMSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 4.53, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: RPBKUXXUYPWIPS-CGOBSMCZSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 369.28, ALogP 3.67, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: NDSSSMYGJDDEPB-GEVRCRHISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 2.31, HBA 5, HBD 3, PSA 95.48, QED 0.53
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: PDXVRCZNPFLZJP-KIBLKLHPSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 415.28, ALogP 4.74, HBA 5, HBD 2, PSA 75.61, QED 0.43
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: FGMJIDOPZAXFFH-QPSGOUHRSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.24, ALogP 3.35, HBA 5, HBD 2, PSA 75.61, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: QDNSHFHBLOTJEL-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 402.26, ALogP 1.6, HBA 6, HBD 3, PSA 126.54, QED 0.5
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1ccncc1
InChIKey: CWUZHXXAZSEESR-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1ccncc1
InChIKey: XMRRJWMAVDAELT-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.28, ALogP 1.78, HBA 4, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: FENQBUSSSWWVGH-DJKKODMXSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 in human U2OS cells assessed as inhibition of isoproterenol-induced translocation of arrestin-GFP to beta 1 adrenergic receptor preincubated for 60 mins by Transfluor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 0.74, HBA 5, HBD 3, PSA 109.47, QED 0.54
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccncc1
InChIKey: HTBWNFFLHDWPKO-LICLKQGHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.29, ALogP 1.64, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: LHAZDFBNDIQNSG-VCHYOVAHSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: YKLNVZIGQDKBKJ-ZVHZXABRSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.22, HBA 5, HBD 2, PSA 75.61, QED 0.48
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: HDOAZITZHWAPBC-VCHYOVAHSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.39, ALogP 2.37, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: KYWXYKMZNMJBMK-KEBDBYFISA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1, HBA 5, HBD 3, PSA 95.48, QED 0.55
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1ccncc1
InChIKey: QNWKTVKWUCLLKW-OEAKJJBVSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.44, HBA 5, HBD 2, PSA 75.61, QED 0.51
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)N/N=C/c1ccncc1
InChIKey: BBDOLYGGPDFTSD-GIJQJNRQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 288.74, ALogP 2.3, HBA 4, HBD 2, PSA 66.38, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1
InChIKey: GKLCWXCSSBEZOG-GIJQJNRQSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 333.37, ALogP 0.29, HBA 6, HBD 3, PSA 126.54, QED 0.52
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1ccncc1
InChIKey: JOLSJUBVJOKHPC-VCHYOVAHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(OCc2ccccc2)c1)c1ccncc1
InChIKey: DCJIPWKGABWYAG-KOEQRZSOSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 374.44, ALogP 3.61, HBA 5, HBD 2, PSA 75.61, QED 0.47
Compound (SMILES): COc1cccc(NCC(=O)N/N=C(\C)c2ccncc2)c1
InChIKey: PWMGIYOLYSEHBN-XDHOZWIPSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 2.04, HBA 5, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(Oc2ccccc2)c1)c1ccncc1
InChIKey: VFKYFTQIVJAIAA-LFVJCYFKSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.83, HBA 5, HBD 2, PSA 75.61, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(=O)Nc2ccccc2)c1)c1ccncc1
InChIKey: BXMIHYGPXLIJBT-WGOQTCKBSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.29, HBA 5, HBD 3, PSA 95.48, QED 0.43
Compound (SMILES): CSc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RRXRVGBFTJMNCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.37, ALogP 3.93, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COc1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: KIXVHQHQMOEIDC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 351.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 288.36, ALogP 3.08, HBA 7, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): COc1nn2cc(-c3cc4cccc(OC)c4o3)nc2s1
InChIKey: VHHKRYURBTXBLC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: The FLIPR assay is an exemplary in vitro assay for measuring the activity of the PAR4 antagonists of the present invention. In this assay, intracellular calcium mobilization is induced in PAR4 expressing cells by a PAR4 agonist and calcium mobilization is monitored. See, e.g., Example A.AYPGKF is a known PAR4 agonist. An alternative PAR4 agonist is H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. As shown in Example B below, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 was validated as a PAR4 agonist in the FLIPR assay. A side-by-side comparison of the IC50 values of 180 compounds were performed using AYPGKF versus H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2. The results demonstrated a strong correlation between the two assays. Additionally, H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 has improved agonist activity as compared to AYPGKF with an EC50 that is 10 fold lower than the EC50 for AYPGKF in the FLIPR assay. H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 can be synthesized using methods well known to those of skill in the art.The FLIPR assay can also be used as a counterscreen to test agonist activity or PAR1 antagonist activity in a cell line that expresses both PAR1 and PAR4. The PAR1 antagonist activity can be tested by the ability of the compound to inhibit calcium mobilization induced by the PAR1 agonist peptide SFLLRN or other PAR1 agonist peptides.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3cc4ccc(OC)c(OC)c4o3)nc2s1
InChIKey: WJZRJEHLQRMSNF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): COc1cccc2cc(-c3cn4nc(SC)sc4n3)oc12
InChIKey: SMMCDRCLYCFZHL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): COc1ccc2oc(-c3cn4nc(SC)sc4n3)cc2c1
InChIKey: DMDTUQYUPJRAHP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 368.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.4, ALogP 3.93, HBA 7, HBD 0, PSA 52.56, QED 0.54
Compound (SMILES): CSc1nn2cc(-c3cc4cccc(C)c4o3)nc2s1
InChIKey: VBVNGQQCFQVGHE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 216.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.4, ALogP 4.23, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CCOc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: YXXQBTWPEKGLFG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 285.33, ALogP 3.6, HBA 6, HBD 0, PSA 52.56, QED 0.58
Compound (SMILES): CCOc1nn2cc(-c3nc4ccccc4s3)nc2s1
InChIKey: IARIMLIGGWWDOG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 302.38, ALogP 3.47, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCOc1cccc2cc(-c3cn4nc(OC)sc4n3)oc12
InChIKey: ZJJDOXGFWIZNEM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 149.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 315.35, ALogP 3.61, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1nn2cc(-c3oc4c(OC)c(OC)ccc4c3C)nc2s1
InChIKey: NXPOPEZUYQJBQC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.38, ALogP 3.54, HBA 8, HBD 0, PSA 71.02, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3nc4cc(F)c(F)cc4o3)nc2s1
InChIKey: DWZYYEXOUOADDD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 66.57 nM (pChEMBL 7.179999828338623)
Descriptors: MW 306.3, ALogP 3.44, HBA 6, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCc1nn2cc(-c3nc4ccc(OC)cc4o3)nc2s1
InChIKey: REBCEXYTZFUBOG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 220.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.34, ALogP 3.17, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): Cc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: RAMARXZSROCBOX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 18.56 nM (pChEMBL 7.730000019073486)
Descriptors: MW 255.3, ALogP 3.51, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): CCc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: JWRYKEJGGVXJKQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 269.33, ALogP 3.77, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CCc1nn2cc(-c3nc4cc(C(C)(C)C)ccc4o3)nc2s1
InChIKey: FQXHDOWTAIGNMD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 574.9 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.43, ALogP 4.46, HBA 6, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): c1ccc2oc(-c3cn4nc(C5CC5)sc4n3)cc2c1
InChIKey: UMBFSHNHFNUWGS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.34, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): Brc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: YLZBDEHOJSKJMY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 55.28 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.17, ALogP 3.97, HBA 5, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): CNc1nn2cc(-c3cc4ccccc4o3)nc2s1
InChIKey: DSLQDUONJPGHKF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.32, ALogP 3.25, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): COc1ccc2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OGTVJUJVGNUXDB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human washed platelets assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured every 50 secs for up to 15 mins starting from 10 secs post gamma-thrombin addition in presence of recombinant hirudin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.33, ALogP 3.22, HBA 7, HBD 0, PSA 61.79, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(C)c(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XZXVHPZLMKCMFU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins before agonist addition by FLIPR assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 345.38, ALogP 3.54, HBA 8, HBD 0, PSA 71.02, QED 0.56
Compound (SMILES): COc1cc(OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PLCWVGJJGZTGER-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of tissue factor-induced platelet aggregation pre-incubated for 2 mins before Cacl2 and tissue factor addition by optical or impedance aggregometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.35, ALogP 3.23, HBA 8, HBD 0, PSA 71.02, QED 0.57
Compound (SMILES): CC1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: AWTFAOXNHFJJDM-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): Cc1cnc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)s1
InChIKey: UXQXXYINRRGDKZ-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.53, ALogP 4.11, HBA 8, HBD 1, PSA 90.05, QED 0.66
Compound (SMILES): CC1(O)CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C1
InChIKey: CJKBZXUEHCVQCB-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 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.4, ALogP 2.56, HBA 7, HBD 2, PSA 97.39, QED 0.83
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2CCC(C)(O)C2)n1
InChIKey: LXHIXLMMWQDNTH-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 = 99.4 nM (pChEMBL 7)
Descriptors: MW 365.38, ALogP 2.25, HBA 7, HBD 2, PSA 97.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3(F)F)n2)cc1OC(F)F
InChIKey: QUSVORHNBLUKAM-QRHSGQBVSA-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 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.36, ALogP 2.82, HBA 7, HBD 1, PSA 86.39, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3F)n2)cc1OC(F)F
InChIKey: HUSJMLCNDKZUPC-JYBOHDQNSA-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 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 393.37, ALogP 2.53, HBA 7, HBD 1, PSA 86.39, QED 0.84
Compound (SMILES): Cc1nnc(C(C)Oc2cc(-c3cc(N4CCC4)nc(C4CC4)n3)cnc2N)s1
InChIKey: ZKUAVPQZOHMLSJ-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.52, ALogP 3.51, HBA 9, HBD 1, PSA 102.94, QED 0.66
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIKey: DTORBOCXYSUPLD-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 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 497.5, ALogP 2.48, HBA 9, HBD 1, PSA 92.87, QED 0.6
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: PYGXQEBZMXTAIN-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 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 473.53, ALogP 2.23, HBA 9, HBD 1, PSA 92.87, QED 0.68
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F
InChIKey: BQNBJWVJIZMVDZ-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 = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 432.48, ALogP 2.51, HBA 8, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): CC(c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1)C1CC1
InChIKey: RLAIRULBDVLNFP-RYQGGHCKSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.43, ALogP 3.21, HBA 7, HBD 1, PSA 86.39, QED 0.79
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@H]2[C@@H]3CC(N4CCOCC4)C[C@@H]32)n1
InChIKey: JJHDDWHUMVENTB-UXXILSCQSA-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 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.49, ALogP 3.11, HBA 7, HBD 1, PSA 86.39, QED 0.75
Compound (SMILES): CCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: FUBHWJMCZYBNRU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of full-length human potassium channel Kv1.5 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.69, ALogP 4.74, HBA 6, HBD 0, PSA 78.87, QED 0.25
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: YPNIOZIAGGOMAW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of full-length human potassium channel Kv1.5 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.69, ALogP 4.74, HBA 6, HBD 0, PSA 78.87, QED 0.25