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Compound Detail

CHEMBL385800

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O=C1Nc2cc(Cl)cc(Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385800
Phase Preclinical
Structure Type MOL
InChI Key CGCVHJCZBIYRQC-UHFFFAOYSA-N
13
Targets
16
Activities
2
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

216.0
MW (Da)
2.13
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H3Cl2NO2
MW 216.02
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.37

Activity Summary

IC50 13 meas. best 5.01
Ki 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.28 6.245 530.0 2
Liver carboxylesterase 1
CHEMBL2265
 Ki 6.05 6.05 890.0 1
Unchecked
CHEMBL612545
 IC50 5.01 4.69 9800.0 2
NCI-H1792
CHEMBL1075525
 IC50 4.96 4.96 11000.0 1
BXPC-3
CHEMBL614530
 IC50 4.88 4.88 13100.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.86 4.86 13700.0 1
SW480
CHEMBL612544
 IC50 4.83 4.83 14800.0 1
NCI-H358
CHEMBL614135
 IC50 4.77 4.77 16900.0 1
SW1573
CHEMBL612570
 IC50 4.63 4.63 23600.0 1
HUVEC
CHEMBL613979
 IC50 4.61 4.61 24400.0 1
LCLC-103H cell line
CHEMBL614066
 IC50 4.52 4.52 30000.0 1
PANC-1
CHEMBL614139
 IC50 4.42 4.42 38000.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44400.0 1
MRC5
CHEMBL614181
 IC50 4.32 4.32 47900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 169.0 ng.hr.mL-1 Mus musculus
CL 1895.0 ml/hr Mus musculus
Cmax 1560.04 nM Mus musculus
T1/2 4.4 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 12096.0 ml Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 530.0 nM 6.28 Inhibition of rabbit liver carboxylesterase expressed in sf21 cells 17378546
Unchecked Ki = 620.0 nM 6.21 Inhibition of human intestinal carboxylesterase expressed in sf21 cells 17378546
Liver carboxylesterase 1 Ki = 890.0 nM 6.05 Inhibition of human liver CE1 expressed in sf21 cells 17378546
Unchecked IC50 = 9800.0 nM 5.01 Antiproliferative activity against human HCA-7 cells harboring wild type KRAS as... 36842271
NCI-H1792 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human NCI-H1792 cells harboring heterozygous ... 36842271
BXPC-3 IC50 = 13100.0 nM 4.88 Antiproliferative activity against human BXPC-3 cells harboring wild type KRAS a... 36842271
MIA PaCa-2 IC50 = 13700.0 nM 4.86 Antiproliferative activity against human MIA PaCa-2 cells harboring homozygous K... 36842271
SW480 IC50 = 14800.0 nM 4.83 Antiproliferative activity against human SW480 cells harboring homozygous KRAS G... 36842271
NCI-H358 IC50 = 16900.0 nM 4.77 Antiproliferative activity against human NCI-H358 cells harboring heterozygous K... 36842271
SW1573 IC50 = 23600.0 nM 4.63 Antiproliferative activity against human SW1573 cells harboring homozygous KRAS ... 36842271
HUVEC IC50 = 24400.0 nM 4.61 Cytotoxicity against HUVEC cells immortalized with TERT assessed as inhibition o... 36842271
LCLC-103H cell line IC50 = 30000.0 nM 4.52 Antiproliferative activity against human LCLC-103H cells harboring wild type KRA... 36842271
PANC-1 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human PANC-1 cells harboring heterozygous KRA... 36842271
Unchecked IC50 = 42700.0 nM 4.37 Cytotoxicity against human CCD-986Sk cells assessed as inhibition of cell growth... 36842271
A549 IC50 = 44400.0 nM 4.35 Antiproliferative activity against human A549 cells harboring homozygous KRAS G1... 36842271
MRC5 IC50 = 47900.0 nM 4.32 Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu... 36842271

Literature References

PubMed DOI Target Context # Activities
36842271 10.1016/j.ejmech.2023.115212 Unchecked 19
36842271 10.1016/j.ejmech.2023.115212 ADMET 11
36842271 10.1016/j.ejmech.2023.115212 GTPase KRas 9
36842271 10.1016/j.ejmech.2023.115212 NCI-H1792 5
17378546 10.1021/jm061471k Unchecked 2
36842271 10.1016/j.ejmech.2023.115212 LCLC-103H cell line 2
36842271 10.1016/j.ejmech.2023.115212 SW480 1
36842271 10.1016/j.ejmech.2023.115212 HUVEC 1
36842271 10.1016/j.ejmech.2023.115212 MRC5 1
36842271 10.1016/j.ejmech.2023.115212 BXPC-3 1
36842271 10.1016/j.ejmech.2023.115212 PANC-1 1
17378546 10.1021/jm061471k Acetylcholinesterase 1
36842271 10.1016/j.ejmech.2023.115212 A549 1
36842271 10.1016/j.ejmech.2023.115212 NCI-H358 1
36842271 10.1016/j.ejmech.2023.115212 MIA PaCa-2 1
36842271 10.1016/j.ejmech.2023.115212 SW1573 1
17378546 10.1021/jm061471k Liver carboxylesterase 1 1
17378546 10.1021/jm061471k Cholinesterase 1

Data from ChEMBL 36 via Core Engine