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Compound Detail

CHEMBL1835867

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CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835867
Phase Preclinical
Structure Type MOL
InChI Key JBBBYMPMAJVCSI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.80
ALogP
7
HBA
2
HBD
84.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N7
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 9.52
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.52 9.52 0.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 8.7 8.7 2.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.52 8.52 3.0 1
TF-1
CHEMBL612552
 IC50 8.52 8.42 3.0 4
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.4 8.4 4.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 7.6267 4.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 77.1 mL.min-1.kg-1 Rattus norvegicus
T1/2 2.446 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.3 nM 9.52 Cytotoxicity against human MV411 cells 21970471
Receptor-type tyrosine-protein kinase FLT3 Ki = 2.0 nM 8.7 Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by sci... 21970471
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3.0 nM 8.52 Inhibition of human recombinant FLT3 by radiometric assay 22221201
TF-1 IC50 = 3.0 nM 8.52 Cytotoxicity against human TF1 cells expressing FLT3 D835Y mutant assessed as ce... 22221201
TF-1 IC50 = 3.5 nM 8.46 Cytotoxicity against human TF1 cells expressing wild type FLT3 assessed as cell ... 22221201
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
Mast/stem cell growth factor receptor Kit IC50 = 4.0 nM 8.4 Inhibition of human recombinant c-Kit by radiometric assay 22221201
TF-1 IC50 = 4.0 nM 8.4 Cytotoxicity against human TF1 cells expressing wild type c-KIT assessed as cell... 22221201
TF-1 IC50 = 5.0 nM 8.3 Cytotoxicity against human TF1 cells expressing FLT3 ITD assessed as cell viabil... 22221201
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human primary leukemia cells isolated from acute myeloid le... 22221201

Literature References

PubMed DOI Target Context # Activities
21970471 10.1021/jm200712h Unchecked 13
22221201 10.1021/jm201198w TF-1 4
22221201 10.1021/jm201198w NON-PROTEIN TARGET 3
21970471 10.1021/jm200712h Rattus norvegicus 2
21970471 10.1021/jm200712h Receptor-type tyrosine-protein kinase FLT3 1
21970471 10.1021/jm200712h Mast/stem cell growth factor receptor Kit 1
21970471 10.1021/jm200712h MV4-11 1
22221201 10.1021/jm201198w Mast/stem cell growth factor receptor Kit 1
22221201 10.1021/jm201198w Receptor-type tyrosine-protein kinase FLT3 1
22221201 10.1021/jm201198w Unchecked 1

Data from ChEMBL 36 via Core Engine