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Compound Detail

CHEMBL265320

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CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCOc4ccc5nc6c(cc5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)n(COC)c3)n(COC)c2)n1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265320
Phase Preclinical
Structure Type MOL
InChI Key JYRIRRVYCISNBE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

934.0
MW (Da)
4.35
ALogP
17
HBA
5
HBD
249.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H51N9O12
MW 933.98
Aromatic Rings 6
Heavy Atoms 68
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.44 5.44 3600.0 1
KB
CHEMBL398
 IC50 5.29 5.29 5090.0 1
HT-29
CHEMBL384
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 3600.0 nM 5.44 Inhibitory concentration the viability of SKOV 3 cell population by 50%. 9003520
KB IC50 = 5090.0 nM 5.29 Inhibitory concentration that reduced the viability of KB cell population by 50%... 9003520
HT-29 IC50 = 7100.0 nM 5.15 Inhibitory concentration that reduced the viability of HT 29 cell population by ... 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