Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL357489

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCCl)Nc1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357489
Phase Preclinical
Structure Type MOL
InChI Key XBAXWLOJAOWLNT-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.6
MW (Da)
2.65
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 C9H10ClIN2O
MW 324.55
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -2.16

Activity Summary

IC50 16 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.68 5.445 2100.0 2
L1210
CHEMBL386
 IC50 5.44 5.43 3600.0 2
HT-29
CHEMBL384
 IC50 5.41 5.315 3900.0 2
CHO
CHEMBL613853
 IC50 5.32 5.07 4800.0 2
P388
CHEMBL389
 IC50 5.27 5.27 5400.0 1
LoVo
CHEMBL614721
 IC50 5.27 5.27 5400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.24 5.24 5700.0 1
CHO-TAX 5-6
CHEMBL614559
 IC50 5.21 5.21 6100.0 1
T-24
CHEMBL614774
 IC50 4.92 4.92 12000.0 1
B16
CHEMBL381
 IC50 4.8 4.8 16000.0 1
MCF7
CHEMBL387
 IC50 4.64 4.64 23000.0 1
CHO-VV 3-2
CHEMBL614560
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2100.0 nM 5.68 Dose required to inhibit cell growth was determined against K562 cell line of ch... 11262080
L1210 IC50 = 3600.0 nM 5.44 In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1... 14584955
L1210 IC50 = 3800.0 nM 5.42 Dose required to inhibit cell growth was determined against L1210 cell line of m... 11262080
HT-29 IC50 = 3900.0 nM 5.41 Dose required to inhibit cell growth was determined against HT-29 cell line of h... 11262080
CHO IC50 = 4800.0 nM 5.32 Dose required to inhibit cell growth was determined against CHO cell line 11262080
LoVo IC50 = 5400.0 nM 5.27 Dose to inhibit cell growth determined against LoVo cell line of human adenocarc... 11262080
P388 IC50 = 5400.0 nM 5.27 Dose required to inhibit cell growth was determined against P388D1 cell line of ... 11262080
MDA-MB-231 IC50 = 5700.0 nM 5.24 Dose required to inhibit cell growth was determined against MDA-MB-231 cell line... 11262080
HT-29 IC50 = 6000.0 nM 5.22 In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29... 14584955
K562 IC50 = 6200.0 nM 5.21 In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem... 14584955
CHO-TAX 5-6 IC50 = 6100.0 nM 5.21 Cytotoxic activity on paclitaxel-resistant CHO-TAX 5-6 cell line expressing muta... 14584955
T-24 IC50 = 12000.0 nM 4.92 In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell... 14584955
CHO IC50 = 15000.0 nM 4.82 Cytotoxic activity on wild type CHO10001 cell line expressing mutated tubulin 14584955
B16 IC50 = 16000.0 nM 4.8 In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line 14584955
MCF7 IC50 = 23000.0 nM 4.64 In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ... 14584955
CHO-VV 3-2 IC50 = 23000.0 nM 4.64 Cytotoxic activity on colchicine-resistant CHO-VV 3-2 cell line expressing mutat... 14584955

Literature References

PubMed DOI Target Context # Activities
18502639 10.1016/j.bmcl.2008.05.028 MCF7 4
18617414 10.1016/j.bmc.2008.06.028 MCF7 4
18579387 10.1016/j.bmc.2008.06.006 MCF7 4
11262080 10.1021/jm0010264 MDA-MB-231 3
18579387 10.1016/j.bmc.2008.06.006 M21 3
18617414 10.1016/j.bmc.2008.06.028 Unchecked 2
11262080 10.1021/jm0010264 Unchecked 2
18502639 10.1016/j.bmcl.2008.05.028 M21 2
14584955 10.1021/jm030908a T-24 1
14584955 10.1021/jm030908a CHO-TAX 5-6 1
14584955 10.1021/jm030908a CHO-VV 3-2 1
11262080 10.1021/jm0010264 LoVo 1
14584955 10.1021/jm030908a MCF7 1
11262080 10.1021/jm0010264 P388 1
11262080 10.1021/jm0010264 CHO 1
11262080 10.1021/jm0010264 K562 1
14584955 10.1021/jm030908a L1210 1
14584955 10.1021/jm030908a K562 1
11262080 10.1021/jm0010264 Glutathione reductase, mitochondrial 1
17498960 10.1016/j.bmc.2007.04.028 HT-29 1

Data from ChEMBL 36 via Core Engine