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Compound Detail

CHEMBL5082180

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CCn1c(CO)cc2cc(N(C)c3nc(C)nc4ccccc34)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082180
Phase Preclinical
Structure Type MOL
InChI Key FDENVCDRDMNEBW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
54.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O
MW 346.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 10 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 10.1 10.1 0.1 1
HT-1080
CHEMBL614580
 IC50 10.1 10.1 0.1 1
MIA PaCa-2
CHEMBL614725
 IC50 10.05 10.05 0.1 1
K-562R
CHEMBL4296447
 IC50 10.0 10.0 0.1 1
MDA-MB-231
CHEMBL400
 IC50 9.6 9.6 0.2 1
K562
CHEMBL385
 IC50 9.59 9.59 0.3 1
U-87 MG
CHEMBL614247
 IC50 9.29 9.29 0.5 1
A549
CHEMBL392
 IC50 9.15 9.15 0.7 1
HT-29
CHEMBL384
 IC50 9.08 9.08 0.8 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 140.0 hr Rattus norvegicus
T1/2 145.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.08 nM 10.1 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... 34171660
HT-1080 IC50 = 0.08 nM 10.1 Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth m... 34171660
MIA PaCa-2 IC50 = 0.09 nM 10.05 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34171660
K-562R IC50 = 0.1 nM 10.0 Cytotoxicity against human K-562R cells assessed as inhibition of cell growth me... 34171660
MDA-MB-231 IC50 = 0.25 nM 9.6 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 34171660
K562 IC50 = 0.26 nM 9.59 Cytotoxicity against human K562 cells assessed as inhibition of cell growth meas... 34171660
U-87 MG IC50 = 0.51 nM 9.29 Cytotoxicity against human U-87 MG cells assessed as inhibition of cell growth m... 34171660
A549 IC50 = 0.7 nM 9.15 Cytotoxicity against human A549 cells assessed as inhibition of cell growth meas... 34171660
HT-29 IC50 = 0.84 nM 9.08 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth mea... 34171660
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of porcine brain tubulin polymerization incubated for 30 mins followe... 34171660

Literature References

PubMed DOI Target Context # Activities
34171660 10.1016/j.ejmech.2021.113656 K562 15
34171660 10.1016/j.ejmech.2021.113656 ADMET 6
34171660 10.1016/j.ejmech.2021.113656 K-562R 4
34171660 10.1016/j.ejmech.2021.113656 HCT-116 1
34171660 10.1016/j.ejmech.2021.113656 Unchecked 1
34171660 10.1016/j.ejmech.2021.113656 U-87 MG 1
34171660 10.1016/j.ejmech.2021.113656 A549 1
34171660 10.1016/j.ejmech.2021.113656 MDA-MB-231 1
34171660 10.1016/j.ejmech.2021.113656 MIA PaCa-2 1
34171660 10.1016/j.ejmech.2021.113656 HT-1080 1
34171660 10.1016/j.ejmech.2021.113656 HT-29 1

Data from ChEMBL 36 via Core Engine