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Compound Detail

CHEMBL1608462

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Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608462
Phase Preclinical
Structure Type MOL
InChI Key HNHUNRACMOTTER-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.54
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

Ki 4 meas. best 6.83
IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EZH2/SUZ12/EED/RBBP7/RBBP4
CHEMBL3301388
 Ki 6.83 6.83 149.0 1
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 Ki 6.16 6.16 700.0 3
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 5.47 5.3033 3400.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 97.72 mL.min-1.g-1 Homo sapiens
CL 128.82 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH2/SUZ12/EED/RBBP7/RBBP4 Ki = 149.0 nM 6.83 Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using hist... 24900432
Histone-lysine N-methyltransferase EZH2 Ki = 700.0 nM 6.16 Competitive inhibition of human EZH2 using H3K27A as substrate in presence of SA... 25406853
Histone-lysine N-methyltransferase EZH2 Ki = 700.0 nM 6.16 Non-competitive inhibition of human EZH2 using [3H]-SAM as substrate in presence... 25406853
Histone-lysine N-methyltransferase EZH2 Ki = 700.0 nM 6.16 Inhibition of human FLAG-tev-fused EZH2 expressed in baculovirus infected Sf9 in... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 3400.0 nM 5.47 Inhibition of human EZH2 (2 to 746 residues) expressed in baculovirus infected i... 33283516
Histone-lysine N-methyltransferase EZH2 IC50 = 3400.0 nM 5.47 Displacement of [3H]-SAM from N-terminal FLAG-tev-tagged human EZH2 expressed in... 35531606
Histone-lysine N-methyltransferase EZH2 IC50 = 10632.0 nM 4.97 Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells aft... 24900432

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase EZH2 2
33283516 10.1021/acs.jmedchem.0c01344 Histone-lysine N-methyltransferase EZH2 2
24900432 10.1021/ml3003346 Histone-lysine N-methyltransferase EZH2 1
24900432 10.1021/ml3003346 EZH2/SUZ12/EED/RBBP7/RBBP4 1
- 10.6019/CHEMBL3301361 No relevant target 1
35531606 10.1021/acs.jmedchem.2c00047 Histone-lysine N-methyltransferase EZH2 1

Data from ChEMBL 36 via Core Engine