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Compound Detail

CHEMBL574059

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574059
Phase Preclinical
Structure Type MOL
InChI Key ZSHRAUSJZQDIJR-UHFFFAOYSA-N
12
Targets
20
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.3
MW (Da)
5.19
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2FN4O
MW 415.26
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

IC50 20 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.68 7.68 21.0 1
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 7.33 6.615 47.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.3 7.3 50.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.18 6.61 66.3 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.77 6.77 170.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.54 6.54 290.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.42 6.42 380.0 1
SW-620
CHEMBL612262
 IC50 6.4 6.14 402.0 3
HT-29
CHEMBL384
 IC50 6.21 5.9467 617.0 3
HCT-8
CHEMBL613510
 IC50 6.18 6.0567 662.0 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.03 6.03 933.0 1
Jurkat
CHEMBL397
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.17 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 131.83 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 21.0 nM 7.68 Inhibition of human recombinant Abl 19889540
Platelet-derived growth factor receptor IC50 = 47.0 nM 7.33 Inhibition of human recombinant PDGFR 19889540
Mitogen-activated protein kinase 14 IC50 = 50.0 nM 7.3 Inhibition of human recombinant P38alpha 19889540
Proto-oncogene tyrosine-protein kinase Src IC50 = 66.3 nM 7.18 Inhibition of c-Src 10974196
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar... 19889540
Mast/stem cell growth factor receptor Kit IC50 = 290.0 nM 6.54 Inhibition of human recombinant C-Kit 19889540
Epidermal growth factor receptor IC50 = 380.0 nM 6.42 Inhibition of EGFR 10974196
SW-620 IC50 = 402.0 nM 6.4 Inhibition of SW-620 clonogenic growth in soft agar without pretreatment 10974196
SW-620 IC50 = 619.0 nM 6.21 Inhibition of SW-620 cell proliferation 10974196
HT-29 IC50 = 617.0 nM 6.21 Inhibition of HT-29 cell proliferation 10974196
HCT-8 IC50 = 662.0 nM 6.18 Inhibition of HCT-8 cell proliferation 10974196
HCT-8 IC50 = 900.0 nM 6.05 Inhibition of HCT-8 clonogenic growth in soft agar with pretreatment 10974196
Proto-oncogene tyrosine-protein kinase Src IC50 = 921.0 nM 6.04 Inhibition of human recombinant Src 19889540
Fibroblast growth factor receptor 1 IC50 = 933.0 nM 6.03 Inhibition of bFGFR 10974196
HCT-8 IC50 = 1150.0 nM 5.94 Inhibition of HCT-8 clonogenic growth in soft agar without pretreatment 10974196
Platelet-derived growth factor receptor IC50 = 1250.0 nM 5.9 Inhibition of PDGFR 10974196
HT-29 IC50 = 1530.0 nM 5.82 Inhibition of HT-29 clonogenic growth in soft agar with pretreatment 10974196
SW-620 IC50 = 1550.0 nM 5.81 Inhibition of SW-620 clonogenic growth in soft agar with pretreatment 10974196
HT-29 IC50 = 1540.0 nM 5.81 Inhibition of HT-29 clonogenic growth in soft agar without pretreatment 10974196
Jurkat IC50 = 3700.0 nM 5.43 Cytotoxicity against Philadelphia chromosome negative human Jurkat cells by Alam... 19889540

Literature References

PubMed DOI Target Context # Activities
19889540 10.1016/j.bmcl.2009.10.085 Unchecked 5
19889540 10.1016/j.bmcl.2009.10.085 NON-PROTEIN TARGET 4
- 10.6019/CHEMBL3301361 ADMET 3
10974196 10.1016/s0006-2952(00)00405-6 HCT-8 3
10974196 10.1016/s0006-2952(00)00405-6 SW-620 3
10974196 10.1016/s0006-2952(00)00405-6 HT-29 3
10974196 10.1016/s0006-2952(00)00405-6 Unchecked 2
19889540 10.1016/j.bmcl.2009.10.085 MEG-01 1
19889540 10.1016/j.bmcl.2009.10.085 Jurkat 1
19889540 10.1016/j.bmcl.2009.10.085 Tyrosine-protein kinase ABL1 1
19889540 10.1016/j.bmcl.2009.10.085 Mitogen-activated protein kinase 14 1
19889540 10.1016/j.bmcl.2009.10.085 Platelet-derived growth factor receptor 1
19889540 10.1016/j.bmcl.2009.10.085 Proto-oncogene tyrosine-protein kinase Src 1
19889540 10.1016/j.bmcl.2009.10.085 Mast/stem cell growth factor receptor Kit 1
19889540 10.1016/j.bmcl.2009.10.085 K562 1
10974196 10.1016/s0006-2952(00)00405-6 Proto-oncogene tyrosine-protein kinase Src 1
10974196 10.1016/s0006-2952(00)00405-6 Epidermal growth factor receptor 1
10974196 10.1016/s0006-2952(00)00405-6 Tyrosine-protein kinase Lck 1
10974196 10.1016/s0006-2952(00)00405-6 Platelet-derived growth factor receptor 1
10974196 10.1016/s0006-2952(00)00405-6 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine