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Compound Detail

CHEMBL483321

CP-724714
🧪 Phase II
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🧪 Phase II
COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483321
Name CP-724714
Phase Phase II
Structure Type MOL
InChI Key LLVZBTWPGQVVLW-SNAWJCMRSA-N

Known Names

CP-724,714 Cp-724714
18
Targets
61
Activities
2
Assay Types
1
PK Parameters
20
Publications
2
Known Names
3
Indications
1
Mechanisms

Molecular Properties

469.6
MW (Da)
4.95
ALogP
7
HBA
2
HBD
98.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product Chemical Probe

Extended Properties

Molecular Formula C27H27N5O3
MW 469.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.14

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Receptor protein-tyrosine kinase erbB-2 inhibitor INHIBITOR Receptor tyrosine-protein kinase erbB-2 ✓ ✓

Indications

Breast Neoplasms Breast Neoplasms Neoplasm Metastasis

Activity Summary

IC50 41 meas. best 8.19
Kd 20 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.19 5.94 6.4 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.0 6.8125 10.0 24
Epidermal growth factor receptor
CHEMBL203
 Kd 8.0 6.7764 10.0 11
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Kd 7.37 7.37 43.0 2
BT-474
CHEMBL614529
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 Kd 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 IC50 6.15 6.0567 710.0 3
MDA-MB-175-VII
CHEMBL1075497
 IC50 6.09 6.09 810.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Kd 6.08 6.08 840.0 1
SK-BR-3
CHEMBL613834
 IC50 6.02 6.02 950.0 1
HCC1419
CHEMBL1075455
 IC50 6.0 6.0 1000.0 1
Cyclin-dependent kinase 19
CHEMBL6002
 Kd 5.96 5.96 1100.0 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 5.9 5.9 1255.0 1
ZR-75-30
CHEMBL1075613
 IC50 5.82 5.82 1500.0 1
UACC-812
CHEMBL1075604
 IC50 5.72 5.72 1900.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 Kd 5.64 5.64 2300.0 2
T47D
CHEMBL614361
 IC50 5.62 5.62 2400.0 1
MDA-MB-453
CHEMBL614334
 IC50 5.6 5.6 2500.0 1
MDA-MB-361
CHEMBL614129
 IC50 5.43 5.43 3700.0 1
MCF7
CHEMBL387
 IC50 5.01 5.01 9800.0 1
Ferrochelatase, mitochondrial
CHEMBL3879831
 Kd 4.54 4.54 28570.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 9583.64 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.4 nM 8.19 Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a EGFR -
Epidermal growth factor receptor Kd = 10.0 nM 8.0 Binding constant for EGFR(G719C) kinase domain 18183025
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of human recombinant intracellular domain of erbB2 17942920
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000595a ERBB2 -
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of recombinant HER2 (675 to 1255) (unknown origin) expressed in bacul... 33314925
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Affinity Biochemical interaction: (Enzymatic inhibition assay (1 mM ATP)) EUB000... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of recombinant GST-tagged HER2 (unknown origin) (catalytic domain 675... 30878832
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of ERBB2 (unknown orgin) 33479663
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of recombinant human GST-fused HER2 (675 to 1255 residues) assessed a... 27769671
Receptor tyrosine-protein kinase erbB-2 IC50 = 12.0 nM 7.92 Inhibition of HER2 18500794
Epidermal growth factor receptor Kd = 17.0 nM 7.77 Binding constant for EGFR(G719S) kinase domain 18183025
Receptor tyrosine-protein kinase erbB-2 IC50 = 32.0 nM 7.5 Inhibition of ERBB2 (unknown orgin) by cell-based assay 33479663
Receptor tyrosine-protein kinase erbB-2 IC50 = 32.0 nM 7.5 Inhibition of human erbB2 intracellular domain transfected in mouse NIH3T3 cells... 17942920
Receptor tyrosine-protein kinase erbB-2 IC50 = 32.0 nM 7.5 Affinity On-target Cellular interaction: (Western Blot (EGF-induced autophosphor... -
Epidermal growth factor receptor Kd = 36.0 nM 7.44 Binding constant for EGFR(L861Q) kinase domain 18183025
Epidermal growth factor receptor Kd = 42.0 nM 7.38 Binding constant for EGFR kinase domain 18183025
Receptor tyrosine-protein kinase erbB-2 Kd = 43.0 nM 7.37 Binding affinity to wild-type partial length human ERRB2 (K646 to V1225 residues... 30594029
Receptor tyrosine-protein kinase erbB-2 Kd = 43.0 nM 7.37 Binding constant for ERBB2 kinase domain 18183025
Epidermal growth factor receptor Kd = 71.0 nM 7.15 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor tyrosine-protein kinase erbB-2 IC50 = 99.0 nM 7.0 Affinity Phenotypic Cellular interaction: (Cell proliferation assay (SUM-225 cel... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 430
- 10.6019/CHEMBL4689842 Fibroblast 429
- 10.6019/CHEMBL4689842 HEK-293T 428
17942920 10.1158/0008-5472.can-06-3559 BT-474 21
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 16
17942920 10.1158/0008-5472.can-06-3559 Unchecked 15
- 10.6019/CHEMBL5465560 Epidermal growth factor receptor 13
- 10.6019/CHEMBL5444388 Receptor tyrosine-protein kinase erbB-2 13
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
18183025 10.1038/nbt1358 Epidermal growth factor receptor 10
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL5465560 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL5465560 Receptor-type tyrosine-protein kinase FLT3 7
17942920 10.1158/0008-5472.can-06-3559 Receptor tyrosine-protein kinase erbB-2 7
18183025 10.1038/nbt1358 Tyrosine-protein kinase ABL1 7
17942920 10.1158/0008-5472.can-06-3559 MDA-MB-453 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
18183025 10.1038/nbt1358 Mast/stem cell growth factor receptor Kit 5
17942920 10.1158/0008-5472.can-06-3559 ADMET 5

Data from ChEMBL 36 via Core Engine