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Compound Detail

CHEMBL70433

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CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)n(COC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70433
Phase Preclinical
Structure Type MOL
InChI Key JHHSWZXAYHITOJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

629.7
MW (Da)
3.03
ALogP
11
HBA
3
HBD
163.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35N5O8
MW 629.67
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.29 5.29 5100.0 1
HT-29
CHEMBL384
 IC50 5.09 5.09 8100.0 1
KB
CHEMBL398
 IC50 4.82 4.82 15290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 5100.0 nM 5.29 Inhibitory concentration the viability of SKOV 3 cell population by 50%. 9003520
HT-29 IC50 = 8100.0 nM 5.09 Inhibitory concentration that reduced the viability of HT 29 cell population by ... 9003520
KB IC50 = 15290.0 nM 4.82 Inhibitory concentration that reduced the viability of KB cell population by 50%... 9003520

Literature References

PubMed DOI Target Context # Activities
9003520 10.1021/jm9605804 SK-OV-3 1
9003520 10.1021/jm9605804 SK-VLB 1
9003520 10.1021/jm9605804 HT-29 1
9003520 10.1021/jm9605804 KB 1

Data from ChEMBL 36 via Core Engine