lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: PAK6(PAK6CGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: PAK5(PAK7LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK(PASKPHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PDGFRbeta(PDGBIHC1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PDK1(PDP1LGA1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: PhKgamma1(PHG1LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim1(PIM1LGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Pim2(PIM2LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Pim3(PIM3LGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: PINK1(PIN1PHRE) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: PKN1 [PRK1(PKN1LGY1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PKN2 [PRK2(PKN2LGG5)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PLK1(PLK1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PLK3(PLK3PHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PLK4(PLK4LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Calcium/calmodulin-dependent protein kinase type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2M8
Assay: CaMK1beta(PNCKLGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: AMPKalpha1(PRA1PGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: AMPKalpha2(PRA2LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PKAalpha(PRCALGH1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: PKAbeta(PRCBLGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: cAMP-dependent protein kinase catalytic subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P22612
Assay: PKAgamma(PRCGLGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: PKCalpha(PRKALGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: PKCbeta(PRKBPHY3) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PKCdelta(PRKDPFP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: PKCepsilon(PRKELHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: PKCeta(PRKHLGRA) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PKCiota(PRKILGRD) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PKCtheta(PRKQLGM5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PKCzeta(PRKZLGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: PKD1(PRD1LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PKD2(PRD2LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PKD3(PRD3LGG5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PKG2(PRG2LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PRKX(PRKXLGH5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase H1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11801
Assay: PSKH1(PSH1LGRH) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PYK2(PT2BLHF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Brk(PTK6LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: RIOK2(RIO2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: RIPK1(RIP1PGN1) Takeda global kinase panel
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: RIPK2(RIP2LGI1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: RIPK3(RIP3IGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: ROCK1(ROC1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: ROCK2(ROC2LGG1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Ros(ROS1PHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: RSK3(R6A1CGE1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: RSK1 [p90RSK(R6A2CGE1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: MSK2(R6A4LGRJ) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: MSK1(R6A5LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: RSK4(R6A6LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: p70S6K(R6B1CGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase SBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q52WX2
Assay: SBK(SBK1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: SGK2(SGK2LGE5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: SGK3(SGK3LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: SIK(SIK1LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: QIK(SIK2LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: QSK(SIK3LGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: SLK(SLK1LGRJ) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Srm(SRMSLGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: SRPK1(SRP1IHRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: SRPK2(SRP2IGRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: MSSK1(SRP3MHRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: MST3(ST24LGC1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: MST2(STK3LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 32A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WU08
Assay: YANK1(S32APHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 32B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY57
Assay: YANK2(S32BLGY2) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 32C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UX6
Assay: YANK3(S32CLGI1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: STK33(ST33LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: STLK3(ST39LGRJ) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: MST1(STK4LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: STLK5(STRAPHD1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Syk(SYK1LHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: TAO2(TAO2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: TAO3(TAO3LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: TBK1(TBK1CGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: TEC(TEC1CGD1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: TESK2(TES2LGRL) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: TGFbetaR1(TGF1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: TGFbetaR2(TGF2LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: TLK1(TLK1LGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: TNIK [ZC2(TNIKLGF1)] Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Tnk1(TNK1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Ack(TNK2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: HH498(TNNILGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: TSSK1(TS1BLGP1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: TXK(TXK1CGD5) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2(TYK2LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1(ULK1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: ULK2(ULK2LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: ULK3(ULK3LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: VRK1(VRK1LGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: VRK2(VRK2LGRI) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Wee1(WEE1LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: ZAK(ZAK1LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Hormonally up-regulated neu tumor-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P57058
Assay: HUNK(HUNKLGRN) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: SgK085(SG85LGY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Wee1-like protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C1S8
Assay: Wee1B(WE1BLGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Uncharacterized serine/threonine-protein kinase SBK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C264
Assay: SgK110(SG10LGF1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: PI3KCA(PI3ACGR1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: CDK11A(C11ALGS1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: PIK3CB(PI3BCGRK) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3KCD(PI3DCGRK) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: BRD4(BRD4LGRC) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: BRDT(BRDTLGRC) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Affinity Phenotypic Cellular interaction (CytoTox 96 nonradioactive cytotoxicity assay (necroptosis in HT29 cells; Promega)) EUB0000719a RIPK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Affinity Biochemical interaction (TR-FRET binding assay (Invitrogen)) EUB0000719a RIPK1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000719a GABRA1
Measurement: Ki = 374.92 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: ATP competitive inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of varying levels of ATP
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: WXHHICFWKXDFOW-BJMVGYQFSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate preincubated for 10 mins followed by substrate addition and and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=P(O)(O)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: WGLNSQXDSIOHHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 626.83, ALogP 5.96, HBA 4, HBD 2, PSA 104.14, QED 0.25
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Br)c3)CC2)nc2ccsc12
InChIKey: MEPKDZIWZBITAX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C
InChIKey: FTKFKTZZLRFVEP-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR cytoplasmic domain (807 to 1356 residues) after 60 mins by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.51, ALogP 4.46, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIKey: JKXUCUMFOJGLGA-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: ZJCPSCHGZIVAIV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as reduction in quinpirole-mediated beta-arrestin 2 recruitment preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.51, ALogP 2.69, HBA 6, HBD 2, PSA 77.29, QED 0.58
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: MDCKIUURCNVTTJ-ZMHPAJMFSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 565.46, ALogP 1.13, HBA 6, HBD 5, PSA 114.29, QED 0.15
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n1
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.95, ALogP 3.75, HBA 5, HBD 2, PSA 74.07, QED 0.62
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)cc4)cc23)CC[C@]1(C)N
InChIKey: QLROJTIFNPWVSN-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: LSJWYMSFUWBGPN-GOSISDBHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 583.59, ALogP 5.14, HBA 8, HBD 2, PSA 110.67, QED 0.31
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1
InChIKey: XZXJAFDALHMBFW-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: FEZWMODTJDYEGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: HKICNYCLWXIZTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44