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Compound Detail

CHEMBL4570692

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C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C[C@@H](C(C)=O)[C@@H]3C[C@H]4c5c(c6ccccc6n5C)C[C@@H]([C@@H]3CO)N4C)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570692
Phase Preclinical
Structure Type MOL
InChI Key HQSMXYNYJRWMRB-INLBDPNOSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

676.9
MW (Da)
5.51
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H52N4O4
MW 676.90
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 1.36

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
HCT-116
CHEMBL394
 IC50 5.68 5.68 2100.0 1
A549
CHEMBL392
 IC50 5.52 5.52 3000.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.44 5.41 3600.0 2
CCD-18Co
CHEMBL4296405
 IC50 5.29 5.29 5100.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31642315
Unchecked IC50 = 1700.0 nM 5.77 Antiproliferative activity against human KB/S cells assessed as reduction in cel... 31642315
HCT-116 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31642315
A549 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31642315
KB/VJ300 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human KB/VJ300 cells assessed as reduction in... 31642315
KB/VJ300 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human vincristine-rsistant KB/VJ300 cells ass... 31642315
CCD-18Co IC50 = 5100.0 nM 5.29 Cytotoxicity against human CCD-18Co cells assessed as reduction in cell growth a... 31642315
MCF7 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31642315

Literature References

PubMed DOI Target Context # Activities
31642315 10.1021/acs.jnatprod.9b00712 KB/VJ300 2
31642315 10.1021/acs.jnatprod.9b00712 Unchecked 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