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Compound Detail

CHEMBL5206531

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COc1cc(C#N)cc(-c2ccc(C(=O)c3ccccc3)c(N)c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206531
Phase Preclinical
Structure Type MOL
InChI Key QNXCMQGIPXOEMI-UHFFFAOYSA-N
Parent Compound CHEMBL5194588
Active Moiety CHEMBL5194588
12
Targets
13
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.05
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClN2O2
MW 364.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 13 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.38 8.38 4.2 1
A549
CHEMBL392
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 8.21 7.495 6.1 2
KB
CHEMBL398
 IC50 8.2 8.2 6.3 1
KB-V1
CHEMBL4296451
 IC50 8.2 8.2 6.3 1
HT-1080
CHEMBL614580
 IC50 8.2 8.2 6.3 1
HL-60
CHEMBL383
 IC50 8.17 8.17 6.8 1
K562/Adr
CHEMBL4296449
 IC50 8.15 8.15 7.1 1
THP-1
CHEMBL614245
 IC50 8.13 8.13 7.4 1
RAW264.7
CHEMBL612557
 IC50 8.12 8.12 7.6 1
K562
CHEMBL385
 IC50 8.11 8.11 7.8 1
4T1
CHEMBL612589
 IC50 8.11 8.11 7.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.581 mL.min-1.g-1 Homo sapiens
T1/2 60.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4.2 nM 8.38 Antiproliferative activity against human HeLa cells measured after 72 hrs by SRB... 34794817
A549 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A549 cells measured after 72 hrs by SRB... 34794817
Unchecked IC50 = 6.1 nM 8.21 Antiproliferative activity against human KB/VCR cells measured after 72 hrs by S... 34794817
HT-1080 IC50 = 6.3 nM 8.2 Antiproliferative activity against human HT-1080 cells measured after 72 hrs by ... 34794817
KB IC50 = 6.3 nM 8.2 Antiproliferative activity against human KB cells measured after 72 hrs by SRB a... 34794817
KB-V1 IC50 = 6.3 nM 8.2 Antiproliferative activity against human KB-V1 cells measured after 72 hrs by SR... 34794817
HL-60 IC50 = 6.8 nM 8.17 Antiproliferative activity against human HL-60 cells measured after 72 hrs by SR... 34794817
K562/Adr IC50 = 7.1 nM 8.15 Antiproliferative activity against human K562/Adr cells measured after 72 hrs by... 34794817
THP-1 IC50 = 7.4 nM 8.13 Antiproliferative activity against human THP-1 cells measured after 72 hrs by SR... 34794817
RAW264.7 IC50 = 7.6 nM 8.12 Antiproliferative activity against mouse RAW264.7 cells measured after 72 hrs by... 34794817
4T1 IC50 = 7.7 nM 8.11 Antiproliferative activity against mouse 4T1 cells measured after 72 hrs by SRB ... 34794817
K562 IC50 = 7.8 nM 8.11 Antiproliferative activity against human K562 cells measured after 72 hrs by SRB... 34794817
Unchecked IC50 = 166.4 nM 6.78 Antiproliferative activity against human MRC9 cells measured after 72 hrs by SRB... 34794817

Literature References

PubMed DOI Target Context # Activities
34794817 10.1016/j.ejmech.2021.113930 Unchecked 6
34794817 10.1016/j.ejmech.2021.113930 ADMET 3
34794817 10.1016/j.ejmech.2021.113930 A549 2
34794817 10.1016/j.ejmech.2021.113930 4T1 2
34794817 10.1016/j.ejmech.2021.113930 Tubulin 2
34794817 10.1016/j.ejmech.2021.113930 ATP-dependent translocase ABCB1 2
34794817 10.1016/j.ejmech.2021.113930 RAW264.7 1
34794817 10.1016/j.ejmech.2021.113930 HL-60 1
34794817 10.1016/j.ejmech.2021.113930 THP-1 1
34794817 10.1016/j.ejmech.2021.113930 HeLa 1
34794817 10.1016/j.ejmech.2021.113930 HT-1080 1
34794817 10.1016/j.ejmech.2021.113930 KB 1
34794817 10.1016/j.ejmech.2021.113930 KB-V1 1
34794817 10.1016/j.ejmech.2021.113930 K562 1
34794817 10.1016/j.ejmech.2021.113930 K562/Adr 1

Data from ChEMBL 36 via Core Engine