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Compound Detail

CHEMBL429441

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CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429441
Phase Preclinical
Structure Type MOL
InChI Key RTMFXQXENIODOP-PIBDYAPNSA-N

Known Names

IN-973
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

462.6
MW (Da)
3.51
ALogP
4
HBA
2
HBD
104.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O3
MW 462.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.03

Activity Summary

IC50 7 meas. best 8.19
Ki 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 Ki 8.59 8.59 2.6 1
Gamma-secretase
CHEMBL2094135
 IC50 8.19 7.08 6.4 2
Recombining binding protein suppressor of hairless
CHEMBL4105709
 IC50 7.32 7.32 48.3 2
Neurogenic locus notch homolog protein 1
CHEMBL2146346
 IC50 7.19 7.19 64.1 2
Unchecked
CHEMBL612545
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase Ki = 2.6 nM 8.59 Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes 17502143
Gamma-secretase IC50 = 6.4 nM 8.19 Displacement of [3H]IN973 from gamma-secretase in human THP1 cells 17932033
Recombining binding protein suppressor of hairless IC50 = 48.3 nM 7.32 Transactivation Assay: The Notch-CBF1 (C-promoter binding factor I) cell based t... -
Recombining binding protein suppressor of hairless IC50 = 48.3 nM 7.32 Transactivation Assay: The Notch-CBF1 (C-promoter binding factor I) cell based t... -
Neurogenic locus notch homolog protein 1 IC50 = 64.1 nM 7.19 Transactivation Assay: The Notch-CBF1 (C-promoter binding factor I) cell based t... -
Neurogenic locus notch homolog protein 1 IC50 = 64.1 nM 7.19 Transactivation Assay: The Notch-CBF1 (C-promoter binding factor I) cell based t... -
Unchecked IC50 = 560.0 nM 6.25 Displacement of [3H]L685458 from human SPP expressed in HEK293 cells 17932033
Gamma-secretase IC50 = 1060.0 nM 5.97 Displacement of [3H]L685458 from gamma-secretase in human THP1 cells 17932033

Literature References

PubMed DOI Target Context # Activities
17932033 10.1074/jbc.m707002200 Unchecked 2
17932033 10.1074/jbc.m707002200 Gamma-secretase 2
17502143 10.1016/j.bmcl.2007.04.102 Gamma-secretase 1

Data from ChEMBL 36 via Core Engine