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Compound Detail

CHEMBL4458301

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C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2ccc(OC)c(CC3=C(C)OC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458301
Phase Preclinical
Structure Type MOL
InChI Key FQLHCTCYYUYADL-DQJNRDIMSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

658.9
MW (Da)
6.62
ALogP
7
HBA
1
HBD
55.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H50N4O3
MW 658.89
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness 1.49

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.16 7.16 70.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1
HCT-116
CHEMBL394
 IC50 5.38 5.38 4200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.32 5.32 4800.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.23 5.23 5900.0 1
PC-3
CHEMBL390
 IC50 5.21 5.21 6100.0 1
A549
CHEMBL392
 IC50 5.05 5.05 9000.0 1
CCD-18Co
CHEMBL4296405
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 70.0 nM 7.16 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31642315
MCF7 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31642315
Unchecked IC50 = 2800.0 nM 5.55 Antiproliferative activity against human KB/S cells assessed as reduction in cel... 31642315
HCT-116 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31642315
MDA-MB-231 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31642315
KB/VJ300 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human KB/VJ300 cells assessed as reduction in... 31642315
PC-3 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31642315
A549 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31642315
CCD-18Co IC50 = 9700.0 nM 5.01 Cytotoxicity against human CCD-18Co cells assessed as reduction in cell growth a... 31642315

Literature References

PubMed DOI Target Context # Activities
31642315 10.1021/acs.jnatprod.9b00712 Unchecked 1
31642315 10.1021/acs.jnatprod.9b00712 KB/VJ300 1
31642315 10.1021/acs.jnatprod.9b00712 PC-3 1
31642315 10.1021/acs.jnatprod.9b00712 MCF7 1
31642315 10.1021/acs.jnatprod.9b00712 MDA-MB-231 1
31642315 10.1021/acs.jnatprod.9b00712 HT-29 1
31642315 10.1021/acs.jnatprod.9b00712 HCT-116 1
31642315 10.1021/acs.jnatprod.9b00712 A549 1
31642315 10.1021/acs.jnatprod.9b00712 CCD-18Co 1

Data from ChEMBL 36 via Core Engine