lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding constant for PKAC-alpha kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding constant for PKMYT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Binding constant for MAP4K3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Binding constant for BIKE kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding constant for BLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Binding constant for BMPR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF(V600E) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: Binding constant for BRSK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Binding constant for CAMK1D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1G (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NX5
Assay: Binding constant for CAMK1G kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Binding constant for MAP4K4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-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 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (antiproliferative effect in BT-474 cells)) EUB0000595a ERBB2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (SUM-190 cells)) EUB0000595a ERBB2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (MDA-MB-175 cells)) EUB0000595a ERBB2
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (SKBR3 cells)) EUB0000595a ERBB2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (EFM192A cells)) EUB0000595a ERBB2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (SUM-225 cells)) EUB0000595a ERBB2
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (HCC1419 cells)) EUB0000595a ERBB2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (ZR75-30 cells)) EUB0000595a ERBB2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (UACC-812 cells)) EUB0000595a ERBB2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (T-47D cells)) EUB0000595a ERBB2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (MDA-MB-453 cells)) EUB0000595a ERBB2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (MDA-MB-361 cells)) EUB0000595a ERBB2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Phenotypic Cellular interaction: (Cell proliferation assay (MCF-7 cells)) EUB0000595a ERBB2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity On-target Cellular interaction: (Western Blot (EGF-induced autophosphorylation of the chimera EGFR extracellular domain and erbB2 intracellular domain in NIH 3T3 cells)) EUB0000595a ERBB2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay (1 mM ATP)) EUB0000595a ERBB2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a CDK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a MAPK9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a MAPK10
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a ABL1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a EGFR
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a ERBB2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a IGF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a INSR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a PDGFRB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)NO)C2=O)cc(OC)c1OC
InChIKey: RHYMWYIDOQTOQW-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.37, ALogP -0.53, HBA 8, HBD 3, PSA 143.5, QED 0.32
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-DNVCBOLYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: UAEXYYDYQUVRCK-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of human TARC from recombinant CCR4 receptor expressed in CHO cells co-expressing Galpha16 by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 540.13, ALogP 4.81, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-IEBWSBKVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition Assay: Inhibitory activity of the compounds for recombinant human chymase was measured by method of Pasztor et al. (Pasztor et al., Acta Biol. Hung. 42:285-95, 1991).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C#N)c(-c3c[nH]c4cc(F)ccc34)n2)CC1
InChIKey: XVLIRDXMQGPGCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.45, ALogP 3.24, HBA 5, HBD 3, PSA 109.73, QED 0.62
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: RVBAHCHQNBUSFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.47, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: ARMFMDYRYOKSOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: UGZLJUFPCPHHSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 378.48, ALogP 3.54, HBA 4, HBD 3, PSA 85.94, QED 0.65
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: KAEBPVNZHCYYSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.23, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)CC1
InChIKey: AWTKTGLFVCACHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.89, ALogP 3.05, HBA 6, HBD 2, PSA 87.45, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-n3ccc4ccccc43)n2)CC1
InChIKey: NINIJRDUJSFATI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 4443 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.9, ALogP 3.68, HBA 5, HBD 2, PSA 75.08, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: WWHNHBJMWMVKHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.44, ALogP 2.4, HBA 6, HBD 2, PSA 87.45, QED 0.74
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-n3ccc4ccccc43)n2)CC1
InChIKey: JTBIKPSVKQZGLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.03, HBA 5, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WUFVFWHZRSJNAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.87, ALogP 3.49, HBA 4, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CCNC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JOEVFNUJASIMNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.84, ALogP 3.1, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: YTPKEJXVUUNXRA-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.9, ALogP 3.88, HBA 4, HBD 3, PSA 85.94, QED 0.62
Compound (SMILES): CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: JMOMBPSAYLGZAN-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CNC(=O)CN1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: YJIHRITUIVWNPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: VFDMQZQCLWTEJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.88, ALogP 4.31, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): CN(C)C(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: HYNZVOLLNHBFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 4358 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.9, ALogP 3.84, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CN1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: FBMRMTHKZVMVDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 5281 nM (pChEMBL 5.28000020980835)
Descriptors: MW 453.98, ALogP 3.52, HBA 5, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: JDOKMDILBRSOLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.91, ALogP 2.82, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CNCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: BKBYGIARQARTNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 398.9, ALogP 2.9, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIKey: RJVBVUWFYMRHRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.93, ALogP 3.24, HBA 5, HBD 2, PSA 77.15, QED 0.67
Compound (SMILES): CC1CCN(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: KXNZPASCSDMHFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.99, ALogP 5.01, HBA 4, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): O=C(O)C1CCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: WZBKYTHQUNBRJJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): O=C(O)C1CCCN(C(=O)c2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)C1
InChIKey: WBRHCOIAJKWTPZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.47, ALogP 3.65, HBA 4, HBD 2, PSA 86.29, QED 0.56
Compound (SMILES): OCC1CCN(Cc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: YPMIBESJDCGHJJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.5, ALogP 3.91, HBA 4, HBD 2, PSA 52.15, QED 0.58
Compound (SMILES): CC1CCN(NC(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)CC1
InChIKey: XQLINAVACFUFEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 = 6652 nM (pChEMBL 5.179999828338623)
Descriptors: MW 468.01, ALogP 4.51, HBA 5, HBD 3, PSA 89.18, QED 0.52
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(C(C)C)[nH]c4ccccc34)n2)CC1
InChIKey: GLLVHHZWPVUNED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by IMAP technology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.35, HBA 4, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccccc4)[nH]c4ccccc34)n2)CC1
InChIKey: ZYWJPJYYTUCZHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.55, ALogP 4.9, HBA 4, HBD 3, PSA 85.94, QED 0.41
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: RRDYXHHANIMNOJ-RBZZARIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KXSSYAVCFIIHEF-RBZZARIASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: IPSPNXNCRNDAPA-JLINITQHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: QIMSMVYRWNZWBL-RABCQHRBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C=CC[C@@H]1C2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C=C)CC[C@@H]1O
InChIKey: FFAZSAAUQAPBJT-NJRYMHDPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.52, ALogP 4.64, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC=C[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: WCUZTHQKZLCKKU-ZXCCYJNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 4893 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.47, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4[C@H]5CCC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O
InChIKey: RVZRQANWKGYGJQ-ZMUHBEBRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human recombinant ERalpha expressed in HEK293 cells by transactivation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.5, ALogP 4.14, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): O=C(O)CCNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: DYBMRTXQOPNQNV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 353.4, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XPABEWFTYPXONO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 339.38, ALogP 2.52, HBA 4, HBD 3, PSA 95.08, QED 0.53
Compound (SMILES): OCCNCc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKMZLNMFPLJPKF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 3, PSA 60.94, QED 0.5
Compound (SMILES): CCCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: XKAMXPSNRRSYII-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: MYMOMVBHZSIFSG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.39, ALogP 3.29, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: ODAFQKIWRIFCIF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 325.39, ALogP 4.28, HBA 4, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: WORJDQYJBWCTNC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.45, ALogP 3.47, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1
InChIKey: NVMYFKIVNIJBJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.38, ALogP 2.82, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccco1
InChIKey: KRARTFXFXSHLCH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.4, ALogP 4.55, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): Cc1cc(C(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)no1
InChIKey: CJSUPKJJDMWUPB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccccc1
InChIKey: UKCDARAQJFBMRG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.44, ALogP 4.96, HBA 3, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cccnc3)[nH]c2c1
InChIKey: WENOTWRMBOBLIZ-SNAWJCMRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.35, ALogP 3.53, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cnccc3C)[nH]c2c1
InChIKey: WZMDQWFGHYPLKD-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.38, ALogP 3.84, HBA 4, HBD 2, PSA 79.48, QED 0.6
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)CC1
InChIKey: DQXRNJOFIYWUBI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.52, ALogP 2.9, HBA 5, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc4ccccc34)[nH]c2c1
InChIKey: FCHLWRKNJFORCX-VOTSOKGWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.41, ALogP 4.68, HBA 4, HBD 2, PSA 79.48, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3n[nH]cc3/C=C/c3cncc(C#N)c3)[nH]c2c1
InChIKey: KKTHQEGRHGWTAG-NSCUHMNNSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 342.36, ALogP 3.4, HBA 5, HBD 2, PSA 103.27, QED 0.59
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: USLJLFIVPBIWSH-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.38, ALogP 3.54, HBA 5, HBD 2, PSA 88.71, QED 0.58
Compound (SMILES): COC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: DPLYRWPGMCSKLU-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.39, ALogP 3.31, HBA 6, HBD 2, PSA 105.78, QED 0.52
Compound (SMILES): CCNC(=O)c1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: TYNOFSAXDJGXIY-SNAWJCMRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 108.58, QED 0.47
Compound (SMILES): CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
InChIKey: UGFPMKJYLKNPOF-SNAWJCMRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.45, ALogP 3.64, HBA 5, HBD 3, PSA 91.51, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3nc(-c4n[nH]cc4/C=C/c4cccnc4)[nH]c3c2)CC1
InChIKey: LTPJBJXFWRHNJB-SNAWJCMRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 3.27, HBA 5, HBD 2, PSA 76.73, QED 0.56
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: OKRLCDNMDXJZIY-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.26, ALogP 3.38, HBA 3, HBD 2, PSA 70.25, QED 0.78
Compound (SMILES): N#Cc1c[nH]c(-c2n[nH]cc2/C=C/c2cccnc2)n1
InChIKey: QJUNJGLRELVJKL-ONEGZZNKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.28, ALogP 2.24, HBA 4, HBD 2, PSA 94.04, QED 0.76
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): FC(F)(F)c1c[nH]c(-c2n[nH]cc2/C=C/c2cncc3ccccc23)n1
InChIKey: FVEOSFBMLSDRHJ-AATRIKPKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.32, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by HTRF assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19