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Compound Detail

CHEMBL5291234

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O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291234
Phase Preclinical
Structure Type MOL
InChI Key OBERVORNENYOLE-UHFFFAOYSA-N
14
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.94
ALogP
7
HBA
2
HBD
92.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O2
MW 444.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.84

Activity Summary

IC50 25 meas. best 7.77
Kd 5 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
METTL3/METTL14
CHEMBL4106140
 Kd 8.85 8.85 1.4 2
N6-adenosine-methyltransferase catalytic subunit
CHEMBL4739695
 Kd 8.85 8.85 1.4 2
Unchecked
CHEMBL612545
 Kd 8.85 8.85 1.4 1
METTL3/METTL14
CHEMBL4106140
 IC50 7.77 7.77 16.9 4
N6-adenosine-methyltransferase catalytic subunit
CHEMBL4739695
 IC50 7.77 7.0138 16.9 8
NOMO-1
CHEMBL2366198
 IC50 6.22 6.22 600.0 1
Kasumi 1
CHEMBL613988
 IC50 6.16 6.16 700.0 1
MOLM-13
CHEMBL3706572
 IC50 5.98 5.52 1040.0 2
THP-1
CHEMBL614245
 IC50 5.82 5.82 1500.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.75 5.75 1780.0 1
EOL1
CHEMBL614489
 IC50 5.71 5.71 1940.0 1
N(6)-adenosine-methyltransferase catalytic subunit METTL3
CHEMBL5724601
 IC50 5.55 5.55 2810.0 2
OCI-AML-3
CHEMBL4296479
 IC50 5.5 5.5 3200.0 1
HL-60
CHEMBL383
 IC50 4.99 4.99 10300.0 1
NCI-H1975
CHEMBL614348
 IC50 4.18 4.18 65800.0 1
PC-9
CHEMBL614102
 IC50 4.16 4.16 69150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N6-adenosine-methyltransferase catalytic subunit Kd = 1.4 nM 8.85 Affinity Biochemical interaction: (SPR) EUB0001097a METTL3 -
Unchecked Kd = 1.4 nM 8.85 Binding affinity to METTL3 (unknown origin) assessed as dissociation constant by... 39291017
METTL3/METTL14 Kd = 1.4 nM 8.85 Binding affinity to METTL3/METTL14 (unknown origin) assessed as dissociation con... 38805939
METTL3/METTL14 Kd = 1.4 nM 8.85 Binding affinity to full-length His-tagged METTL3/full length FLAG-tagged METTL1... 36692498
N6-adenosine-methyltransferase catalytic subunit Kd = 1.4 nM 8.85 Binding affinity to METTL3 (unknown origin) by SPR method 35063732
METTL3/METTL14 IC50 = 16.9 nM 7.77 Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unk... 36692498
N6-adenosine-methyltransferase catalytic subunit IC50 = 16.9 nM 7.77 Affinity Biochemical interaction: (METTL3/14 RF/MS methyltransferase assay) EUB0... -
METTL3/METTL14 IC50 = 16.9 nM 7.77 Inhibition of recombinant METTL3/METTL14 (unknown origin) by RapidFire mass spec... 39291017
N6-adenosine-methyltransferase catalytic subunit IC50 = 17.0 nM 7.77 Inhibition of METTL3 (unknown origin) 35063732
N6-adenosine-methyltransferase catalytic subunit IC50 = 16.9 nM 7.77 Inhibition of full length His-tagged METTL3 in baculovirus expression system (un... 36455356
METTL3/METTL14 IC50 = 17.0 nM 7.77 Inhibition of full length His-tagged METTL3 co-expressed with full length FLAG-t... 38805939
N6-adenosine-methyltransferase catalytic subunit IC50 = 16.9 nM 7.77 Inhibition of full length His-tagged METTL3 (unknown origin) expressed in Sf9 ce... 38805939
METTL3/METTL14 IC50 = 16.9 nM 7.77 Inhibition of full length His-tagged human METTL3 co-expressed with full length ... 39136667
N6-adenosine-methyltransferase catalytic subunit IC50 = 18.52 nM 7.73 Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with f... -
NOMO-1 IC50 = 600.0 nM 6.22 Antiproliferative activity against human NOMO-1 cells assessed as inhibition of ... 36692498
Kasumi 1 IC50 = 700.0 nM 6.16 Antiproliferative activity against human Kasumi 1 cells assessed as inhibition o... 36692498
MOLM-13 IC50 = 1040.0 nM 5.98 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36692498
N6-adenosine-methyltransferase catalytic subunit IC50 = 1520.0 nM 5.82 Affinity On-target Cellular interaction: (Cellular target engagement of STM2457 ... -
N6-adenosine-methyltransferase catalytic subunit IC50 = 1520.0 nM 5.82 Inhibition of human METTL3 expressed in HeLa cells 38805939
THP-1 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 36692498

Literature References

PubMed DOI Target Context # Activities
39136667 10.1021/acs.jnatprod.4c00406 N6-adenosine-methyltransferase catalytic subunit 21
38805939 10.1016/j.ejmech.2024.116526 N6-adenosine-methyltransferase catalytic subunit 3
36692498 10.1021/acs.jmedchem.2c01601 METTL3/METTL14 2
- 10.6019/CHEMBL5723035 N6-adenosine-methyltransferase catalytic subunit 2
38805939 10.1016/j.ejmech.2024.116526 METTL3/METTL14 2
35063732 10.1016/j.ejmech.2022.114118 N6-adenosine-methyltransferase catalytic subunit 2
36692498 10.1021/acs.jmedchem.2c01601 EOL1 1
36692498 10.1021/acs.jmedchem.2c01601 OCI-AML2 1
36692498 10.1021/acs.jmedchem.2c01601 OCI-AML-3 1
36692498 10.1021/acs.jmedchem.2c01601 HL-60 1
36692498 10.1021/acs.jmedchem.2c01601 Kasumi 1 1
36455356 10.1016/j.ejmech.2022.114942 N6-adenosine-methyltransferase catalytic subunit 1
38805939 10.1016/j.ejmech.2024.116526 Huh-7 1
36692498 10.1021/acs.jmedchem.2c01601 MOLM-13 1
36692498 10.1021/acs.jmedchem.2c01601 NOMO-1 1
38805939 10.1016/j.ejmech.2024.116526 N(6)-adenosine-methyltransferase catalytic subunit METTL3 1
39136667 10.1021/acs.jnatprod.4c00406 METTL3/METTL14 1
36692498 10.1021/acs.jmedchem.2c01601 THP-1 1
39291017 10.1021/acsmedchemlett.4c00216 PC-9 1
39291017 10.1021/acsmedchemlett.4c00216 NCI-H1975 1

Data from ChEMBL 36 via Core Engine