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Compound Detail

CHEMBL4091034

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COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091034
Phase Preclinical
Structure Type MOL
InChI Key UABMFXNJDMFQQU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
5.85
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N6O4
MW 526.60
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 6.95 6.95 113.0 1
BT-474
CHEMBL614529
 IC50 5.08 5.08 8310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 113.0 nM 6.95 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
BT-474 IC50 = 8310.0 nM 5.08 Cytotoxicity against human BT474 cells assessed as reduction in cell viability a... 28991472

Literature References

PubMed DOI Target Context # Activities
28991472 10.1021/acs.jmedchem.7b01223 BT-474 1
28991472 10.1021/acs.jmedchem.7b01223 CAL-51 1

Data from ChEMBL 36 via Core Engine