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Compound Detail

CHEMBL423394

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C[C@H](CCl)NC(=O)Nc1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423394
Phase Preclinical
Structure Type MOL
InChI Key AKFJMJCPLGBEPB-SSDOTTSWSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

338.6
MW (Da)
3.04
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12ClIN2O
MW 338.58
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.98

Activity Summary

IC50 9 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-TAX 5-6
CHEMBL614559
 IC50 6.16 6.16 700.0 1
L1210
CHEMBL386
 IC50 6.1 6.1 800.0 1
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 1
HT-29
CHEMBL384
 IC50 5.89 5.89 1300.0 1
T-24
CHEMBL614774
 IC50 5.75 5.75 1800.0 1
B16
CHEMBL381
 IC50 5.68 5.68 2100.0 1
CHO
CHEMBL613853
 IC50 5.64 5.64 2300.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3200.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-TAX 5-6 IC50 = 700.0 nM 6.16 Cytotoxic activity on paclitaxel-resistant CHO-TAX 5-6 cell line expressing muta... 14584955
L1210 IC50 = 800.0 nM 6.1 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
K562 IC50 = 1000.0 nM 6.0 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
HT-29 IC50 = 1300.0 nM 5.89 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
T-24 IC50 = 1800.0 nM 5.75 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
B16 IC50 = 2100.0 nM 5.68 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
CHO IC50 = 2300.0 nM 5.64 Cytotoxic activity on wild type CHO10001 cell line expressing mutated tubulin 14584955
MCF7 IC50 = 3200.0 nM 5.5 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
CHO-VV 3-2 IC50 = 4700.0 nM 5.33 Cytotoxic activity on colchicine-resistant CHO-VV 3-2 cell line expressing mutat... 14584955

Literature References

PubMed DOI Target Context # Activities
14584955 10.1021/jm030908a B16 1
14584955 10.1021/jm030908a HT-29 1
14584955 10.1021/jm030908a K562 1
14584955 10.1021/jm030908a L1210 1
14584955 10.1021/jm030908a MCF7 1
14584955 10.1021/jm030908a T-24 1
14584955 10.1021/jm030908a CHO 1
14584955 10.1021/jm030908a CHO-TAX 5-6 1
14584955 10.1021/jm030908a CHO-VV 3-2 1
18023585 10.1016/j.bmc.2007.11.004 HT-29 1

Data from ChEMBL 36 via Core Engine