lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 2071.02 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 2355.74 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCRScan assay: inhibition of Alpha2A
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 2870.29 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 2949.58 nM (pChEMBL 5.53000020980835)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 3483.43 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-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)) EUB0000720a RIPK1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Affinity Biochemical interaction (TR-FRET binding assay (Invitrogen)) EUB0000720a RIPK1
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000720a ADRA2A
Measurement: Ki = 2355.74 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000720a GABRA1
Measurement: Ki = 346.58 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000720a HTR2A
Measurement: Ki = 2071.02 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)OCC4)cc12
InChIKey: CHLUUWQLDURKRV-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.86, ALogP 4.68, HBA 5, HBD 1, PSA 75.86, QED 0.54
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1N
InChIKey: QGMYAHJROPECLZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.32, ALogP 4, HBA 5, HBD 3, PSA 89.27, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)c(F)c3)n2)n(C2CCCCC2)n1
InChIKey: PGYRVSRXVYBHGK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1
InChIKey: HGGIFNLRPYEBQB-LBPRGKRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.85, ALogP 3.98, HBA 5, HBD 3, PSA 82.18, QED 0.67
Compound (SMILES): Cc1cc(C)n2nc(NC(=O)CC(C)(C)C)c(-c3ccc(F)c(C)c3)c2n1
InChIKey: XFNIBZMMXGVCKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.46, ALogP 4.84, HBA 4, HBD 1, PSA 59.29, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
InChIKey: GRCQBEULNVFWBV-FRJWGUMJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using [3H]-SAM and histone H2A incubated for 60 mins by scintillation counting analysis
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.39, ALogP -0.07, HBA 9, HBD 3, PSA 122.39, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C2)C(=O)O)c(C)c1
InChIKey: SNTLUFHEOMJBDE-KRHZDIOLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 909.01, ALogP 5.11, HBA 12, HBD 7, PSA 249.73, QED 0.05
Compound (SMILES): CC(=O)NCCCCCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1C
InChIKey: DTTADTGUTFPRMD-QGYPRGEPSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 921.11, ALogP -2.09, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): Nc1n[nH]c(NCc2c(Cl)cccc2Oc2ccc3ccccc3c2)n1
InChIKey: HPOREVJOPMPYMP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1/CoREST (unknown origin) incubated for 30 mins to 4 hrs by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.82, ALogP 4.6, HBA 5, HBD 3, PSA 88.85, QED 0.48
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1c1ccc(Cl)cc1
InChIKey: ZHNNFUVCZSSQLH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.79, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3cc(F)ccc3c2)c1
InChIKey: DODLNRDPFCSUFB-PZCBAQPOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 605.69, ALogP 7.19, HBA 5, HBD 3, PSA 71.62, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)cc1
InChIKey: OGWDTZBATVFCOT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): C[C@H](CC[C@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-NHGCSETBSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C1CC1
InChIKey: VUKGJVXJRDQYFA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 532.64, ALogP 5.11, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1
InChIKey: LOMLRBVYEJFUID-BSJXLVFVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.27, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ncccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: WITKOOSDPDRQHM-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 654.75, ALogP 2.16, HBA 10, HBD 4, PSA 189.15, QED 0.2
Compound (SMILES): Cc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: RHOZVFIZEGRWGK-ZIAGYGMSSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)n3)n2)n(C2CCCCC2)n1
InChIKey: TUUVEWXTSCWWOF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.42, ALogP 2.52, HBA 8, HBD 1, PSA 103.41, QED 0.68
Compound (SMILES): CCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)CC1
InChIKey: MDZFIVGZDIXRET-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.5, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CC(C)N1C(=O)COc2ccc(-c3ccc(O)cc3)cc21
InChIKey: CSMYMMDIUMRDRQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 3.19, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1
InChIKey: NIQXEVVRDTYZBT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.49, ALogP 3.2, HBA 8, HBD 2, PSA 137.36, QED 0.61
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1C1CC1
InChIKey: BCIVBKRJAPKBCT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.31, ALogP 2.95, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cn2)nc2c1C[C@@H]1COCCN21
InChIKey: KUZSBKJSGSKPJH-VXGBXAGGSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.43, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)C)CCC5)n3)cc2F)cn1
InChIKey: RPHWSLBXUOMLGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.53, ALogP 5.45, HBA 7, HBD 1, PSA 60.56, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)c(F)c3)n2)n(C2CCCCC2)n1
InChIKey: PGYRVSRXVYBHGK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIKey: RSHKUDAKRMLDCT-VOTSOKGWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of wild-type human N-terminal GST-tagged CDK2/cycA2 expressed in Sf21 insect cells using FAM-labelled substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 423.48, ALogP 1.81, HBA 9, HBD 3, PSA 117.43, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: JJFPVMPFSSZFFD-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain (unknown origin)/His6-tagged Max (151 residues) (unknown origin) interaction assessed as reduction in Myc/Max/DNA ternary complex formation using fluorescently-tagged (FAM) E-Box-containing double-stranded oligonucleotide by EMSA relative to control
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 443.34, ALogP 5.15, HBA 7, HBD 2, PSA 123.19, QED 0.32
Compound (SMILES): N#Cc1cnc(N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: NQCGNJZLLGMACO-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.88, ALogP 2.72, HBA 9, HBD 1, PSA 118.13, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: YDFGZXSSYDSJRM-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.78, ALogP 3.03, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1c1ccc(Cl)cc1
InChIKey: ZHNNFUVCZSSQLH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.79, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3cc(F)ccc3c2)c1
InChIKey: DODLNRDPFCSUFB-PZCBAQPOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 605.69, ALogP 7.19, HBA 5, HBD 3, PSA 71.62, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)NCCNC(=O)c2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)cc1
InChIKey: OGWDTZBATVFCOT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.48, ALogP 3.28, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): C[C@H](CC[C@H](O)C1CCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MEKNEAOCJACXMJ-NHGCSETBSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Cn1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: VDLUZYPLFUYPMG-MASZFTOSSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.42, ALogP 3.58, HBA 4, HBD 3, PSA 82.69, QED 0.58
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C1CC1
InChIKey: VUKGJVXJRDQYFA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 532.64, ALogP 5.11, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): Cc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: RHOZVFIZEGRWGK-ZIAGYGMSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)n3)n2)n(C2CCCCC2)n1
InChIKey: TUUVEWXTSCWWOF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.42, ALogP 2.52, HBA 8, HBD 1, PSA 103.41, QED 0.68
Compound (SMILES): CCC(=O)N1CCC(Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)CC1
InChIKey: MDZFIVGZDIXRET-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.5, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.71