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Compound Detail

CHEMBL4206758

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CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206758
Phase Preclinical
Structure Type MOL
InChI Key YDPMMWAOCCOULO-JBRSBNLGSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
4.21
ALogP
7
HBA
3
HBD
101.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C28H35F2N5O3
MW 527.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.14

Activity Summary

IC50 12 meas. best 7.3
Kd 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATPase family AAA domain-containing protein 2B
CHEMBL2176775
 Kd 9.0 9.0 1.0 1
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 Kd 8.89 8.495 1.3 2
ATPase family AAA domain-containing protein 2
CHEMBL2150837
 IC50 7.3 6.7213 50.1 8
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 4.6 4.55 25118.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATPase family AAA domain-containing protein 2B Kd = 1.0 nM 9.0 Binding affinity to partial length human ATAD2B (Q955 to R1082) expressed in bac... 29170712
ATPase family AAA domain-containing protein 2 Kd = 1.3 nM 8.89 Binding affinity to partial length human ATAD2A (Q981 to R1108) expressed in bac... 29170712
ATPase family AAA domain-containing protein 2 Kd = 8.0 nM 8.1 Binding affinity to ATAD2 (unknown origin) by isothermal titration calorimetry 29170712
ATPase family AAA domain-containing protein 2 IC50 = 50.12 nM 7.3 Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues)... 30226378
ATPase family AAA domain-containing protein 2 IC50 = 50.12 nM 7.3 Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (9... 32691589
ATPase family AAA domain-containing protein 2 IC50 = 50.12 nM 7.3 Binding affinity to ATAD2 bromodomain (981 to 1108 residues) (unknown origin) by... 34591474
ATPase family AAA domain-containing protein 2 IC50 = 158.49 nM 6.8 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 199.53 nM 6.7 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 251.19 nM 6.6 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 resi... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 630.96 nM 6.2 Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2A BD (962 to 1119 res... 35133824
ATPase family AAA domain-containing protein 2 IC50 = 2700.0 nM 5.57 Displacement of fluorescently labelled histone H3.3 from truncated Nluc-ATAD2 (u... 29170712
Bromodomain-containing protein 4 IC50 = 25118.86 nM 4.6 Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) ex... 30226378
Bromodomain-containing protein 4 IC50 = 25118.86 nM 4.6 Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1... 32691589
Bromodomain-containing protein 4 IC50 = 31622.78 nM 4.5 Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to ... 32691589
Bromodomain-containing protein 4 IC50 = 31622.78 nM 4.5 Binding affinity to BRD4 BD1 (unknown origin) by TR-FRET assay 34591474

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5058564 Fibroblast 10
- 10.6019/CHEMBL5058564 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
35133824 10.1021/acs.jmedchem.1c01871 ATPase family AAA domain-containing protein 2 4
- 10.6019/CHEMBL5058564 HEK-293T 4
32691589 10.1021/acs.jmedchem.0c00614 Bromodomain-containing protein 4 3
29170712 10.1039/C6MD00373G ATPase family AAA domain-containing protein 2 3
35133824 10.1021/acs.jmedchem.1c01871 Unchecked 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
32691589 10.1021/acs.jmedchem.0c00614 No relevant target 1
- 10.6019/CHEMBL5724564 Hepatocyte spheroids 1
30226378 10.1021/acs.jmedchem.8b00862 Unchecked 1
30226378 10.1021/acs.jmedchem.8b00862 Bromodomain-containing protein 4 1
30226378 10.1021/acs.jmedchem.8b00862 ATPase family AAA domain-containing protein 2 1

Data from ChEMBL 36 via Core Engine