lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding constant for DAPK1 kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding constant for MTOR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding constant for JAK2(JH1domain-catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding constant for PIK3CD kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding constant for PLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Binding constant for PRKX kinase domain
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase OSR1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95747
Assay: Binding constant for OSR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(E255K)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317I)-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317I)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317L)-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317L)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P)-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(M351T)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(T315I)-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(T315I)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Y253F)-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-non phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding constant for EPHA1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding constant for EPHA3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding constant for FER kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding constant for FGR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding constant for GAK kinase domain
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding constant for LCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding constant for PRKCE kinase domain
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding constant for ROCK1 kinase domain
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding constant for SRC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding constant for TIE1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding constant for YES kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding constant for AKT3 kinase domain
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding constant for ITK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding constant for LIMK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Binding constant for MUSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Binding constant for HIPK3 kinase domain
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Binding constant for PRKD3 kinase domain
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase MAK (SINGLE PROTEIN), Homo sapiens
UniProt: P20794
Assay: Binding constant for MAK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Binding constant for MAP3K1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6R4
Assay: Binding constant for MAP3K4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Binding constant for ASK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Binding constant for BRK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding constant for LOK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Binding constant for MRCKB kinase domain
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding constant for TRKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Binding constant for PCTK1 kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: Binding constant for PHKG1 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(C420R) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E542K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545A) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(H1047L) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(H1047Y) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(I800L) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(M1043I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(Q546K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding constant for PIK3CB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Binding constant for AMPK-alpha2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding constant for PRKCD kinase domain
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Binding constant for PRKCH kinase domain
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Binding constant for PKN2 kinase domain
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding constant for PRKCQ kinase domain
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Binding constant for PRKG1 kinase domain
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Binding constant for PRKG2 kinase domain
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding constant for MST2 kinase domain
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding constant for MST1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Binding constant for TESK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding constant for TYRO3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Binding constant for VRK2 kinase domain
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding constant for DLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Binding constant for YSK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding constant for CAMKK2 kinase domain
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding constant for MAP4K5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Binding constant for MAP3K2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Binding constant for PLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding constant for CIT kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Binding constant for IRAK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: Binding constant for NDR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Binding constant for NEK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Binding constant for TLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Binding constant for PFTK1 kinase domain
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Binding constant for PIP5K1C kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Binding constant for STK39 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N(C)Cc3ccccc3)c(C)c2c1
InChIKey: UXRWQIHXGWZWGZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.53, ALogP 4.04, HBA 4, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): Cn1ncc(-n2ncc3ccccc32)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RGCGVSJFGLIPEO-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.41, ALogP 4.52, HBA 7, HBD 2, PSA 119.11, QED 0.3
Compound (SMILES): Cn1ncc(-n2cc(Br)cn2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: GIBVKJAUAVSEML-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 591.25, ALogP 4.13, HBA 7, HBD 2, PSA 119.11, QED 0.33
Compound (SMILES): Cc1ccc(C#Cc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: UHKFCKGWGNVWOQ-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of catalytic domain MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 1.03, HBA 5, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)C1CCCCC1
InChIKey: NUQCHJVIHOGEMV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 300.45, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(C(=O)C1(c2ccccc2)CC1CN)C(C)(C)C
InChIKey: PNHQUTMNPCBPOX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCCNCC1CC1(C(=O)N(CC)CC)c1ccccc1
InChIKey: VPKOLELPULBVMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.46, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cn1c(=N)n(CCc2ccc(Br)cc2)c2ccccc21
InChIKey: BIOVKGNXRGRGDK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.23, ALogP 3.46, HBA 3, HBD 1, PSA 33.71, QED 0.76
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccccc2Cl)c2ccccc21
InChIKey: LEVQDKLVFXRBOX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.76, ALogP 3, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): Cn1c(=N)n(C[S+]([O-])c2ccc(Cl)cc2)c2ccccc21
InChIKey: VTIZQFVZBLLQAD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125]CXCL10 from human CXCR3 expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.82, ALogP 2.88, HBA 4, HBD 1, PSA 56.77, QED 0.74
Compound (SMILES): CCNCC1CC1(C(=O)N(CC)CC)c1ccccc1
InChIKey: BHAREOZDRRGSHA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 274.41, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1cc(-c2ccccc2)ccc1O
InChIKey: WFKLWFUAWPVHBM-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.4, ALogP 5.1, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(Cl)cc1
InChIKey: JHOCOYLYGFKRLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 396.32, ALogP 5.39, HBA 5, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cc(-c2ccccc2)ccc1O
InChIKey: SVLOPJCWWVPSSD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.42, ALogP 5.02, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CN(C)CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: ZVTZAKGVPOGXRU-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 565.76, ALogP 4.48, HBA 6, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1
InChIKey: MQBBZKCWIDFMIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human c-Src
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.42, ALogP 4.22, HBA 5, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)N(CC1CCCC1)C[C@H](O)C(=O)O
InChIKey: OXMSMHZBTXFBOM-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.42, ALogP 1.04, HBA 5, HBD 5, PSA 147.4, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccc(C)o3)n2)cc1
InChIKey: IDPYHDVIUQUXRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.47, ALogP 4.36, HBA 7, HBD 1, PSA 90.14, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: KTLGORSTIUFUOG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.59, ALogP 5.55, HBA 4, HBD 0, PSA 55.2, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1
InChIKey: OIKFLZJCOASDMC-HHHXNRCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant GR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.62, ALogP 5.35, HBA 4, HBD 0, PSA 55.2, QED 0.51
Compound (SMILES): NCCc1ccc(O)c(-c2ccccc2)c1
InChIKey: LOZTXHYIOMVECK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 213.28, ALogP 2.56, HBA 2, HBD 2, PSA 46.25, QED 0.82
Compound (SMILES): NCCc1ccc(O)c(C2CCCCC2)c1
InChIKey: DOCCSEDGBYCYLS-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 219.33, ALogP 2.94, HBA 2, HBD 2, PSA 46.25, QED 0.82
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(OC)n1
InChIKey: YWDUWTRHFYJSRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.42, ALogP 4.5, HBA 6, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CCc1cc(CCN)ccc1O
InChIKey: LDAFQVRTSOETPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by surface plasmon resonance method
Measurement: Kd = 660000 nM (pChEMBL 3.180000066757202)
Descriptors: MW 165.24, ALogP 1.46, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FBDCQORXLIVIPH-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 564.73, ALogP 3.34, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: MLTMAABMXBCIEM-YNOBPPCASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 550.7, ALogP 2.95, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: FBMGVFBNGKNQCB-WTWMYVDVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 571.78, ALogP 3.78, HBA 6, HBD 4, PSA 124.6, QED 0.24