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Compound Detail

CHEMBL2208203

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CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(O)[N+](C)(C[C@@H]2O)[C@H]3C1)OCO5.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2208203
Phase Preclinical
Structure Type MOL
InChI Key HREBYEGWZXGGQO-NJLCQGLKSA-M
Parent Compound CHEMBL2220172
Active Moiety CHEMBL2220172
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
0.82
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClNO5
MW 367.83
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.62

Activity Summary

IC50 6 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.04 6.04 910.0 1
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 5.96 5.96 1100.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1200.0 1
HepG2
CHEMBL395
 IC50 5.82 5.82 1500.0 1
ADMET
CHEMBL612558
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 910.0 nM 6.04 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23190013
K562 IC50 = 1000.0 nM 6.0 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23190013
A549 IC50 = 1100.0 nM 5.96 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23190013
HT-29 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 23190013
HepG2 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23190013
ADMET IC50 = 3700.0 nM 5.43 Cytotoxicity against human BEAS2B cells after 48 hrs by MTT assay 23190013

Literature References

PubMed DOI Target Context # Activities
23190013 10.1021/np3005425 HT-29 2
23190013 10.1021/np3005425 HepG2 2
23190013 10.1021/np3005425 A549 2
23190013 10.1021/np3005425 K562 2
23190013 10.1021/np3005425 Unchecked 1
23190013 10.1021/np3005425 ADMET 1
23190013 10.1021/np3005425 HL-60 1

Data from ChEMBL 36 via Core Engine