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Compound Detail

CHEMBL4754493

BTX-A51
Phase I
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Phase I
Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)c1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754493
Name BTX-A51
Phase Phase I
Structure Type MOL
InChI Key RVZJFCNYSSUDCU-JOCQHMNTSA-N

Known Names

Btx-a51
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names
1
Indications

Molecular Properties

360.9
MW (Da)
3.16
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H25ClN6
MW 360.89
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Indications

Liposarcoma

Activity Summary

IC50 10 meas. best 8.89
Kd 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 8.89 8.89 1.3 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 8.89 7.73 1.3 2
Cyclin-dependent kinase 7
CHEMBL3055
 Kd 8.89 8.89 1.3 1
Casein kinase I isoform delta
CHEMBL2828
 IC50 8.74 8.74 1.8 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.4 8.4 4.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.4 8.065 4.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 Kd 8.4 8.4 4.0 1
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 8.36 8.36 4.4 1
Casein kinase I isoform alpha
CHEMBL2793
 IC50 8.28 8.28 5.3 1
MV4-11
CHEMBL613835
 IC50 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7/ cyclin H IC50 = 1.3 nM 8.89 Inhibition of CDK7/Cyclin H (unknown origin) 35485642
Cyclin-dependent kinase 7 IC50 = 1.3 nM 8.89 Binding affinity to CDK7 (unknown origin) by KINOMEscan method 35814933
Cyclin-dependent kinase 7 Kd = 1.3 nM 8.89 Binding affinity to wild-type human full length CDK7 (M1 to L344 residues) expre... 32866383
Casein kinase I isoform delta IC50 = 1.8 nM 8.74 Inhibition of CSNK1D (unknown origin) 35485642
CDK9/cyclin T1 IC50 = 4.0 nM 8.4 Inhibition of CDK9/Cyclin T (unknown origin) 35485642
Cyclin-dependent kinase 9 IC50 = 4.0 nM 8.4 Binding affinity to CDK9 (unknown origin) by KINOMEscan method 35814933
Cyclin-dependent kinase 9 Kd = 4.0 nM 8.4 Binding affinity to wild-type human full length CDK9 (M1 to F372 residues) expre... 32866383
Casein kinase I isoform epsilon IC50 = 4.4 nM 8.36 Inhibition of CSNK1E (unknown origin) 35485642
Casein kinase I isoform alpha IC50 = 5.3 nM 8.28 Inhibition of CSNK1A1 (unknown origin) 35485642
Cyclin-dependent kinase 9 IC50 = 18.62 nM 7.73 Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39140066
MV4-11 IC50 = 158.5 nM 6.8 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 39140066
Cyclin-dependent kinase 7 IC50 = 272.3 nM 6.57 Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu... 39140066

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL5303304 U2OS 2
- 10.6019/CHEMBL5303304 Fibroblast 2
39140066 10.1021/acsmedchemlett.4c00040 MV4-11 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 7 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 9 1
35485642 10.1021/acs.jmedchem.1c02064 Casein kinase I isoform epsilon 1
35485642 10.1021/acs.jmedchem.1c02064 Casein kinase I isoform delta 1
35485642 10.1021/acs.jmedchem.1c02064 Casein kinase I isoform alpha 1
35485642 10.1021/acs.jmedchem.1c02064 Cyclin-dependent kinase 7/ cyclin H 1
35485642 10.1021/acs.jmedchem.1c02064 CDK9/cyclin T1 1
32866383 10.1021/acs.jmedchem.0c00744 Cyclin-dependent kinase 9 1

Data from ChEMBL 36 via Core Engine