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Compound Detail

CHEMBL2441610

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CC[C@]1(NC(=O)N2Cc3ccccc3C2)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 CHEMBL2441610
Phase Preclinical
Structure Type MOL
InChI Key LZGJXJDYJABMAW-ZEANNSDJSA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

955.2
MW (Da)
5.72
ALogP
12
HBA
3
HBD
166.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H66N6O9
MW 955.17
Aromatic Rings 4
Heavy Atoms 70
NP-Likeness 1.11

Activity Summary

IC50 18 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC70
CHEMBL1075461
 IC50 10.4 10.4 0.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.4 9.68 0.0 4
HCC1143
CHEMBL1075453
 IC50 10.05 10.05 0.1 1
NCI-H520
CHEMBL614099
 IC50 10.0 10.0 0.1 1
AU565
CHEMBL1075393
 IC50 9.96 9.96 0.1 1
PA-1
CHEMBL614949
 IC50 9.96 9.96 0.1 1
HCT-116
CHEMBL394
 IC50 9.8 9.4133 0.2 3
MDA-MB-468
CHEMBL614335
 IC50 9.41 9.41 0.4 1
T47D
CHEMBL614361
 IC50 9.39 9.39 0.4 1
ZR-75-1
CHEMBL614393
 IC50 9.35 9.35 0.5 1
L1210
CHEMBL386
 IC50 9.29 9.29 0.5 1
HCT-116/VM46
CHEMBL614575
 IC50 8.46 8.29 3.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC70 IC50 = 0.04 nM 10.4 Growth inhibition of human HCC70 cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.04 nM 10.4 Growth inhibition of human KPL4 cells after 72 hrs by MTS assay 24223237
HCC1143 IC50 = 0.09 nM 10.05 Growth inhibition of human HCC1143 cells after 72 hrs by MTS assay 24223237
NCI-H520 IC50 = 0.1 nM 10.0 Growth inhibition of human NCI-H520 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
AU565 IC50 = 0.11 nM 9.96 Growth inhibition of human AU565 cells after 72 hrs by MTS assay 24223237
HCT-116 IC50 = 0.16 nM 9.8 Growth inhibition of vinblastine-sensitive human HCT116 cells after 72 hrs by MT... 24223237
NON-PROTEIN TARGET IC50 = 0.24 nM 9.62 Growth inhibition of human LNCaP-FGC cells after 72 hrs by MTS assay 24223237
MDA-MB-468 IC50 = 0.39 nM 9.41 Growth inhibition of human MDA-MB-468 cells after 72 hrs by MTS assay 24223237
T47D IC50 = 0.41 nM 9.39 Growth inhibition of human T47D cells after 72 hrs by MTS assay 24223237
ZR-75-1 IC50 = 0.45 nM 9.35 Growth inhibition of human ZR-75-1 cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.45 nM 9.35 Growth inhibition of human SW403 cells after 72 hrs by MTS assay 24223237
NON-PROTEIN TARGET IC50 = 0.45 nM 9.35 Growth inhibition of human LS 174T cells after 72 hrs by MTS assay 24223237
L1210 IC50 = 0.51 nM 9.29 Growth inhibition of mouse L1210 cells after 72 hrs by phosphatase assay 24223237
HCT-116 IC50 = 0.6 nM 9.22 Growth inhibition of vinblastine-sensitive human HCT116 cells after 72 hrs by ph... 24223237
HCT-116 IC50 = 0.6 nM 9.22 Growth inhibition of human HCT116 cells measured after 72 hrs by phosphatase ass... 30952593
HCT-116/VM46 IC50 = 3.5 nM 8.46 Growth inhibition of vinblastine-resistant human HCT116/VM46 cells overexpressin... 24223237
HCT-116/VM46 IC50 = 7.5 nM 8.12 Growth inhibition of vinblastine-resistant human HCT116/VM46 cells overexpressin... 24223237

Literature References

PubMed DOI Target Context # Activities
24223237 10.1021/ml400281w HCT-116 6
24223237 10.1021/ml400281w NON-PROTEIN TARGET 4
24223237 10.1021/ml400281w HCT-116/VM46 4
24223237 10.1021/ml400281w Unchecked 3
24223237 10.1021/ml400281w HCC70 2
24223237 10.1021/ml400281w AU565 2
24223237 10.1021/ml400281w NCI-H520 2
24223237 10.1021/ml400281w HCC1143 2
24223237 10.1021/ml400281w MDA-MB-468 2
24223237 10.1021/ml400281w T47D 2
24223237 10.1021/ml400281w ZR-75-1 2
24223237 10.1021/ml400281w PA-1 2
24223237 10.1021/ml400281w L1210 2
24223237 10.1021/ml400281w LS174T 1
24223237 10.1021/ml400281w MCF7 1
24223237 10.1021/ml400281w Tubulin 1
30952593 10.1016/j.bmcl.2019.03.036 Tubulin 1
30952593 10.1016/j.bmcl.2019.03.036 HCT-116 1

Data from ChEMBL 36 via Core Engine