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Compound Detail

CHEMBL5397585

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CCNC(=O)c1ccc2c(C3CCN(CC4(O)C5CC6CC(C5)CC4C6)CC3)c(C)nn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397585
Phase Preclinical
Structure Type MOL
InChI Key QSSAFMJRJQJFKL-YNMSWQDYSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.76
ALogP
5
HBA
2
HBD
69.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N4O2
MW 450.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 7.66
Kd 2 meas. best 7.28
Ki 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
YEATS domain-containing protein 4
CHEMBL4296266
 Ki 7.68 7.68 21.0 1
Bone marrow cell
CHEMBL4296515
 IC50 7.66 7.66 22.0 1
YEATS domain-containing protein 4
CHEMBL4296266
 Kd 7.28 7.135 53.0 2
YEATS domain-containing protein 4
CHEMBL4296266
 IC50 6.7 6.7 200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
YEATS domain-containing protein 4 Ki = 21.0 nM 7.68 Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia... 36562986
Bone marrow cell IC50 = 22.0 nM 7.66 Cytotoxicity against human Bone marrow cell assessed as reduction in cell viabil... 36562986
YEATS domain-containing protein 4 Kd = 53.0 nM 7.28 Binding affinity to YEATS4 (unknown origin) assessed as dissociation constant by... 36562986
YEATS domain-containing protein 4 Kd = 103.0 nM 6.99 Binding affinity to C-terminal biotin-tagged YEATS4 (unknown origin) by SPR anal... 36562986
YEATS domain-containing protein 4 IC50 = 200.0 nM 6.7 Inhibition of N-terminal nanoLuc-tagged YEATS4 in HEK293T cells co-transfected w... 36562986
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 3430.0 nM 5.46 Inhibition of hERG assessed as inhibition constant by patch-clamp assay 36562986

Literature References

PubMed DOI Target Context # Activities
36562986 10.1021/acs.jmedchem.2c01421 YEATS domain-containing protein 4 4
36562986 10.1021/acs.jmedchem.2c01421 Unchecked 4
36562986 10.1021/acs.jmedchem.2c01421 ADMET 2
36562986 10.1021/acs.jmedchem.2c01421 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36562986 10.1021/acs.jmedchem.2c01421 No relevant target 1
36562986 10.1021/acs.jmedchem.2c01421 Bone marrow cell 1

Data from ChEMBL 36 via Core Engine