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Compound Detail

CHEMBL3143911

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Cl.Cl.NCc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3143911
Phase Preclinical
Structure Type MOL
InChI Key HAEYZZSSSUIZAN-UHFFFAOYSA-N
Parent Compound CHEMBL303714
Active Moiety CHEMBL303714
16
Targets
16
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
1.02
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11Cl2N3
MW 220.10
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.37

Activity Summary

IC50 15 meas. best 10.59
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.59 10.59 0.0 1
GOTO
CHEMBL2366179
 IC50 10.58 10.58 0.0 1
ADMET
CHEMBL612558
 IC50 10.57 10.57 0.0 1
NB1
CHEMBL2366284
 IC50 10.56 10.56 0.0 1
KB
CHEMBL398
 IC50 10.56 10.56 0.0 1
SF-268
CHEMBL613977
 IC50 10.55 10.55 0.0 1
SK-OV-3
CHEMBL614925
 IC50 10.55 10.55 0.0 1
HL-60
CHEMBL383
 IC50 10.54 10.54 0.0 1
U-937
CHEMBL612794
 IC50 10.53 10.53 0.0 1
G-361
CHEMBL614036
 IC50 10.52 10.52 0.0 1
SK-MEL-28
CHEMBL614919
 IC50 10.52 10.52 0.0 1
K562
CHEMBL385
 IC50 10.5 10.5 0.0 1
NCI-H460
CHEMBL396
 IC50 10.49 10.49 0.0 1
Unchecked
CHEMBL612545
 IC50 6.06 6.06 876.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 6.0 6.0 1000.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.0255 nM 10.59 Cytotoxicity against human RKOp27 cells by MTT assay 19345581
GOTO IC50 = 0.0263 nM 10.58 Cytotoxicity against human GOTO cells by MTT assay 19345581
ADMET IC50 = 0.0269 nM 10.57 Cytotoxicity against human WI38 cells by MTT assay 19345581
KB IC50 = 0.0277 nM 10.56 Cytotoxicity against human KB cells by MTT assay 19345581
NB1 IC50 = 0.0278 nM 10.56 Cytotoxicity against human NB-1 cells by MTT assay 19345581
SK-OV-3 IC50 = 0.0284 nM 10.55 Cytotoxicity against human SKOV3 cells by MTT assay 19345581
SF-268 IC50 = 0.0284 nM 10.55 Cytotoxicity against human SF268 cells by MTT assay 19345581
HL-60 IC50 = 0.0291 nM 10.54 Cytotoxicity against human HL60 cells by MTT assay 19345581
U-937 IC50 = 0.0298 nM 10.53 Cytotoxicity against human U937 cells by MTT assay 19345581
G-361 IC50 = 0.0305 nM 10.52 Cytotoxicity against human G361 cells by MTT assay 19345581
SK-MEL-28 IC50 = 0.0301 nM 10.52 Cytotoxicity against human SK-MEL-28 cells by MTT assay 19345581
K562 IC50 = 0.0313 nM 10.5 Cytotoxicity against human K562 cells by MTT assay 19345581
NCI-H460 IC50 = 0.032 nM 10.49 Cytotoxicity against human NCI-H460 cells by MTT assay 19345581
Unchecked IC50 = 876.0 nM 6.06 Inhibition of HCV NS3/4A protease activity after 48 hrs by RT-PCR 19345581
Human immunodeficiency virus EC50 = 1000.0 nM 6.0 Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibi... 19345581
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5100.0 nM 5.29 Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by s... 19345581

Literature References

PubMed DOI Target Context # Activities
19345581 10.1016/j.bmcl.2009.03.069 ADMET 3
23664164 10.1016/j.bmc.2013.04.011 Amine oxidase [copper-containing] 3 2
19345581 10.1016/j.bmcl.2009.03.069 Unchecked 2
19345581 10.1016/j.bmcl.2009.03.069 SK-MEL-28 1
19345581 10.1016/j.bmcl.2009.03.069 NB1 1
19345581 10.1016/j.bmcl.2009.03.069 Hepatocyte 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus type 1 reverse transcriptase 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus 1
19345581 10.1016/j.bmcl.2009.03.069 GOTO 1
19345581 10.1016/j.bmcl.2009.03.069 KB 1
19345581 10.1016/j.bmcl.2009.03.069 G-361 1
19345581 10.1016/j.bmcl.2009.03.069 K562 1
19345581 10.1016/j.bmcl.2009.03.069 U-937 1
19345581 10.1016/j.bmcl.2009.03.069 HL-60 1
19345581 10.1016/j.bmcl.2009.03.069 NON-PROTEIN TARGET 1
19345581 10.1016/j.bmcl.2009.03.069 NCI-H460 1
19345581 10.1016/j.bmcl.2009.03.069 SF-268 1
19345581 10.1016/j.bmcl.2009.03.069 SK-OV-3 1

Data from ChEMBL 36 via Core Engine