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Compound Detail

CHEMBL2172212

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NCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172212
Phase Preclinical
Structure Type MOL
InChI Key AEJWFHDNVYSNLA-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.14
ALogP
5
HBA
2
HBD
91.1
PSA (Ų)
0.57
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 C19H17N3O2
MW 319.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.23

Activity Summary

IC50 5 meas. best 7.04
EC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.04 7.04 92.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.47 5.415 3370.0 2
Tyrosyl-DNA phosphodiesterase 1
CHEMBL1075138
 IC50 4.92 4.92 12000.0 3
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.33 mL.min-1.kg-1 Homo sapiens
T1/2 2.167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 92.0 nM 7.04 Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati... 23472886
Retinoic acid receptor RXR-alpha EC50 = 3370.0 nM 5.47 Agonist activity at human RXRalpha expressed in african green monkey COS1 cells ... 22712432
Retinoic acid receptor RXR-alpha EC50 = 4400.0 nM 5.36 Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RX... 23472886
Tyrosyl-DNA phosphodiesterase 1 IC50 = 12000.0 nM 4.92 Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... 23259865
Tyrosyl-DNA phosphodiesterase 1 IC50 = 12000.0 nM 4.92 Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a... -
Tyrosyl-DNA phosphodiesterase 1 IC50 = 12000.0 nM 4.92 Gel-based Assay : A 5′-[32P]-labeled single-stranded DNA oligonucleotide contain... -
Unchecked IC50 = 26300.0 nM 4.58 Inhibition of TNFalpha-induced human NFkappaB activity in HEK293 cells incubated... 22712432

Literature References

PubMed DOI Target Context # Activities
22712432 10.1021/jm3006806 Liver microsomes 7
22712432 10.1021/jm3006806 Hepatocyte 7
22712432 10.1021/jm3006806 Retinoic acid receptor RXR-alpha 7
22712432 10.1021/jm3006806 Serum 6
22712432 10.1021/jm3006806 Liver 6
22712432 10.1021/jm3006806 ADMET 6
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 4
23472886 10.1021/jm400026k HL-60 3
23472886 10.1021/jm400026k Vitamin D3 receptor 3
22712432 10.1021/jm3006806 Unchecked 2
22712432 10.1021/jm3006806 HEK293 1
22712432 10.1021/jm3006806 Plasma 1
22712432 10.1021/jm3006806 COS-1 1
23259865 10.1021/jm3014458 SF-539 1
23259865 10.1021/jm3014458 UACC-62 1
23259865 10.1021/jm3014458 HOP-62 1
23259865 10.1021/jm3014458 MDA-MB-435 1
23259865 10.1021/jm3014458 SN12C 1
23259865 10.1021/jm3014458 HCT-116 1
23259865 10.1021/jm3014458 OVCAR-3 1

Data from ChEMBL 36 via Core Engine