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Compound Detail

CHEMBL2441607

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CC[C@]1(NC(=O)N2CC=CCC2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441607
Phase Preclinical
Structure Type MOL
InChI Key ONDOEDKJLYZYFG-BPCUAUIVSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

919.1
MW (Da)
4.97
ALogP
12
HBA
3
HBD
166.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H66N6O9
MW 919.13
Aromatic Rings 3
Heavy Atoms 67
NP-Likeness 1.24

Activity Summary

IC50 17 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.22 9.5525 0.1 4
PA-1
CHEMBL614949
 IC50 9.96 9.96 0.1 1
HCC1143
CHEMBL1075453
 IC50 9.89 9.89 0.1 1
AU565
CHEMBL1075393
 IC50 9.82 9.82 0.1 1
NCI-H520
CHEMBL614099
 IC50 9.77 9.77 0.2 1
HCC70
CHEMBL1075461
 IC50 9.68 9.68 0.2 1
HCT-116
CHEMBL394
 IC50 9.66 9.47 0.2 2
MDA-MB-468
CHEMBL614335
 IC50 9.4 9.4 0.4 1
T47D
CHEMBL614361
 IC50 9.29 9.29 0.5 1
L1210
CHEMBL386
 IC50 9.28 9.28 0.5 1
ZR-75-1
CHEMBL614393
 IC50 9.15 9.15 0.7 1
HCT-116/VM46
CHEMBL614575
 IC50 8.19 8.135 6.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.06 nM 10.22 Growth inhibition of human KPL4 cells after 72 hrs by MTS assay 24223237
PA-1 IC50 = 0.11 nM 9.96 Growth inhibition of human PA1 cells after 72 hrs by MTS assay 24223237
HCC1143 IC50 = 0.13 nM 9.89 Growth inhibition of human HCC1143 cells after 72 hrs by MTS assay 24223237
AU565 IC50 = 0.15 nM 9.82 Growth inhibition of human AU565 cells after 72 hrs by MTS assay 24223237
NCI-H520 IC50 = 0.17 nM 9.77 Growth inhibition of human NCI-H520 cells after 72 hrs by MTS assay 24223237
HCC70 IC50 = 0.21 nM 9.68 Growth inhibition of human HCC70 cells after 72 hrs by MTS assay 24223237
HCT-116 IC50 = 0.22 nM 9.66 Growth inhibition of vinblastine-sensitive human HCT116 cells after 72 hrs by MT... 24223237
MDA-MB-468 IC50 = 0.4 nM 9.4 Growth inhibition of human MDA-MB-468 cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.45 nM 9.35 Growth inhibition of human LNCaP-FGC cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.46 nM 9.34 Growth inhibition of human LS 174T cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.5 nM 9.3 Growth inhibition of human SW403 cells after 72 hrs by MTS assay 24223237
T47D IC50 = 0.51 nM 9.29 Growth inhibition of human T47D cells after 72 hrs by MTS assay 24223237
HCT-116 IC50 = 0.52 nM 9.28 Growth inhibition of vinblastine-sensitive human HCT116 cells after 72 hrs by ph... 24223237
L1210 IC50 = 0.52 nM 9.28 Growth inhibition of mouse L1210 cells after 72 hrs by phosphatase assay 24223237
ZR-75-1 IC50 = 0.71 nM 9.15 Growth inhibition of human ZR-75-1 cells after 72 hrs by MTS assay 24223237
HCT-116/VM46 IC50 = 6.4 nM 8.19 Growth inhibition of vinblastine-resistant human HCT116/VM46 cells overexpressin... 24223237
HCT-116/VM46 IC50 = 8.4 nM 8.08 Growth inhibition of vinblastine-resistant human HCT116/VM46 cells overexpressin... 24223237

Literature References

PubMed DOI Target Context # Activities
24223237 10.1021/ml400281w HCT-116 5
24223237 10.1021/ml400281w HCT-116/VM46 4
24223237 10.1021/ml400281w NON-PROTEIN TARGET 4
24223237 10.1021/ml400281w Unchecked 3
24223237 10.1021/ml400281w L1210 2
24223237 10.1021/ml400281w PA-1 2
24223237 10.1021/ml400281w ZR-75-1 2
24223237 10.1021/ml400281w T47D 2
24223237 10.1021/ml400281w MDA-MB-468 2
24223237 10.1021/ml400281w HCC70 2
24223237 10.1021/ml400281w HCC1143 2
24223237 10.1021/ml400281w NCI-H520 2
24223237 10.1021/ml400281w AU565 2
24223237 10.1021/ml400281w LS174T 1
24223237 10.1021/ml400281w MCF7 1

Data from ChEMBL 36 via Core Engine