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Compound Detail

CHEMBL4449333

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C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](CO)[C@@H]2Cc1c3n(C)c2cc(C(C)C3=COC[C@@H]4[C@H]3C[C@H]3c5c(c6ccccc6n5C)C[C@@H]4N3C)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449333
Phase Preclinical
Structure Type MOL
InChI Key SLEIFCPYNNRIMW-PPMXTBJNSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

658.9
MW (Da)
6.79
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 1.55

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB/VJ300
CHEMBL4513128
 IC50 6.7 5.935 200.0 2
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.35 5.35 4500.0 1
LNCaP
CHEMBL612518
 IC50 5.21 5.21 6200.0 1
A549
CHEMBL392
 IC50 5.16 5.16 7000.0 1
MRC5
CHEMBL614181
 IC50 5.1 5.1 7900.0 1
PC-3
CHEMBL390
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB/VJ300 IC50 = 200.0 nM 6.7 Antiproliferative activity against human vincristine-rsistant KB/VJ300 cells ass... 31642315
HT-29 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31642315
Unchecked IC50 = 600.0 nM 6.22 Antiproliferative activity against human KB/S cells assessed as reduction in cel... 31642315
MCF7 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31642315
MDA-MB-231 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31642315
LNCaP IC50 = 6200.0 nM 5.21 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 31642315
KB/VJ300 IC50 = 6700.0 nM 5.17 Antiproliferative activity against human KB/VJ300 cells assessed as reduction in... 31642315
A549 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31642315
MRC5 IC50 = 7900.0 nM 5.1 Cytotoxicity against human MRC5 cells assessed as reduction in cell growth after... 31642315
PC-3 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 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 LNCaP 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 MRC5 1

Data from ChEMBL 36 via Core Engine