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Compound Detail

CHEMBL4435139

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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]3[C@@H]4C[C@H]5c6c(c7ccccc7n6C)C[C@@H]([C@@H]4CO[C@]3(C)OC)N5C)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435139
Phase Preclinical
Structure Type MOL
InChI Key RLDMZSMJFGJOJF-QEKCSOJXSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

690.9
MW (Da)
6.32
ALogP
8
HBA
1
HBD
64.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C43H54N4O4
MW 690.93
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness 1.67

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.52 7.52 30.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1
HCT-116
CHEMBL394
 IC50 5.54 5.54 2900.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.54 5.54 2900.0 1
PC-3
CHEMBL390
 IC50 5.51 5.51 3100.0 1
CCD-18Co
CHEMBL4296405
 IC50 5.37 5.37 4300.0 1
A549
CHEMBL392
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 30.0 nM 7.52 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31642315
MCF7 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31642315
MDA-MB-231 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31642315
Unchecked IC50 = 2400.0 nM 5.62 Antiproliferative activity against human KB/S cells assessed as reduction in cel... 31642315
KB/VJ300 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human KB/VJ300 cells assessed as reduction in... 31642315
HCT-116 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31642315
PC-3 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31642315
CCD-18Co IC50 = 4300.0 nM 5.37 Cytotoxicity against human CCD-18Co cells assessed as reduction in cell growth a... 31642315
A549 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human A549 cells assessed as reduction in cel... 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