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Compound Detail

CHEMBL5197760

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O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197760
Phase Preclinical
Structure Type MOL
InChI Key SGVKMHGESLELKH-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
1.47
ALogP
7
HBA
1
HBD
80.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N7O
MW 377.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.28

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J-RT3-T3-5
CHEMBL2366219
 IC50 8.52 8.52 3.0 1
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 7.8 7.655 16.0 4
Unchecked
CHEMBL612545
 IC50 7.79 6.68 16.4 3
CRO-AP2
CHEMBL2366080
 IC50 7.12 7.12 75.0 1
DB
CHEMBL2366331
 IC50 6.18 6.18 663.0 1
L-428
CHEMBL2366233
 IC50 5.58 5.58 2610.0 1
COLO-829
CHEMBL2366275
 IC50 5.24 5.24 5730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J-RT3-T3-5 IC50 = 3.0 nM 8.52 Antiproliferative activity against human J-RT3-T3-5 cells after 10 days 29856759
N-lysine methyltransferase SMYD2 IC50 = 16.0 nM 7.8 Inhibition of FLAG and C-terminally Avi-tagged full length SMYD2 (unknown origin... 35914250
N-lysine methyltransferase SMYD2 IC50 = 16.0 nM 7.8 Inhibition of SMYD2 (unknown origin) using N-terminal GST-tagged MAP3K2 and 3H-S... 29856759
Unchecked IC50 = 16.4 nM 7.79 SMYD2 Biochemical Assay: The assays were all performed in a buffer consisting of... -
N-lysine methyltransferase SMYD2 IC50 = 31.0 nM 7.51 Inhibition of human SMYD2 overexpressing human KYSE-150 cells assessed as SMYD2 ... 35914250
N-lysine methyltransferase SMYD2 IC50 = 31.0 nM 7.51 Inhibition of SMYD2 in human HEK293T cells assessed as BTF3me1 levels by Western... 29856759
CRO-AP2 IC50 = 75.0 nM 7.12 Antiproliferative activity against human CRO-AP2 cells after 10 days 29856759
Unchecked IC50 = 168.0 nM 6.78 Antiproliferative activity against human SKO-007 cells after 10 days 29856759
DB IC50 = 663.0 nM 6.18 Antiproliferative activity against human DB cells after 10 days 29856759
L-428 IC50 = 2610.0 nM 5.58 Antiproliferative activity against human L-428 cells after 10 days 29856759
Unchecked IC50 = 3400.0 nM 5.47 Antiproliferative activity against human OE21 cells after 10 days 29856759
COLO-829 IC50 = 5730.0 nM 5.24 Antiproliferative activity against human COLO-829 cells after 10 days 29856759

Literature References

PubMed DOI Target Context # Activities
29856759 10.1371/journal.pone.0197372 Unchecked 20
29856759 10.1371/journal.pone.0197372 N-lysine methyltransferase SMYD2 2
35914250 10.1021/acs.jmedchem.2c00325 N-lysine methyltransferase SMYD2 2
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase PRDM9 1
29856759 10.1371/journal.pone.0197372 YAPC 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase NSD2 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase SUV39H1 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase SETD7 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase SETD2 1
29856759 10.1371/journal.pone.0197372 Protein arginine N-methyltransferase 8 1
29856759 10.1371/journal.pone.0197372 Protein arginine N-methyltransferase 7 1
29856759 10.1371/journal.pone.0197372 Protein arginine N-methyltransferase 6 1
29856759 10.1371/journal.pone.0197372 Protein arginine N-methyltransferase 3 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase, H3 lysine-36 specific 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase EZH2 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase EZH1 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase EHMT2 1
29856759 10.1371/journal.pone.0197372 Histone-lysine N-methyltransferase EHMT1 1
29856759 10.1371/journal.pone.0197372 5637 1
29856759 10.1371/journal.pone.0197372 CWR22R 1

Data from ChEMBL 36 via Core Engine