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Compound Detail

CHEMBL363160

PHA-680632
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CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363160
Name PHA-680632
Phase Preclinical
Structure Type MOL
InChI Key OBWNXGOQPLDDPS-UHFFFAOYSA-N
14
Targets
34
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
4.09
ALogP
5
HBA
3
HBD
96.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N7O2
MW 501.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.49

Activity Summary

IC50 26 meas. best 7.57
Kd 5 meas. best 8.73
EC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 Kd 8.73 8.506 1.8 5
Aurora kinase A
CHEMBL4722
 IC50 7.57 7.57 27.0 6
Aurora kinase B
CHEMBL2185
 IC50 7.46 6.988 35.0 5
HCT-116
CHEMBL394
 IC50 7.35 7.35 45.0 2
HT-29
CHEMBL384
 IC50 7.1 7.1 80.0 1
A2780
CHEMBL614004
 IC50 6.96 6.96 110.0 1
Aurora kinase C
CHEMBL3935
 IC50 6.92 6.92 120.0 5
HL-60
CHEMBL383
 IC50 6.89 6.89 130.0 1
MOLT-4
CHEMBL614177
 EC50 6.66 6.66 220.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.41 6.41 390.0 1
LIM domain kinase 1
CHEMBL3836
 IC50 6.39 6.315 407.4 2
HeLa
CHEMBL399
 IC50 6.39 6.39 410.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 5.9 5.9 1250.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.4 5.4 4000.0 1
LIM domain kinase 2
CHEMBL5932
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A Kd = 1.84 nM 8.73 Multi-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 Completed... -
Aurora kinase A Kd = 2.613 nM 8.58 Multi-Cycle Kinetic parameter establishment of 8 compounds to gain n=3Completed ... -
Aurora kinase A Kd = 3.513 nM 8.45 Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 -
Aurora kinase A Kd = 3.927 nM 8.41 Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 -
Aurora kinase A Kd = 4.41 nM 8.36 Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 -
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibition of Aurora kinase A 15828847
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibitory activity against Aurora kinase A 15828847
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibition of aurora A kinase 19320489
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibition of GST-tagged recombinant human Aurora A kinase expressed in High5 ce... 28918096
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibition of human aurora A 17026809
Aurora kinase A IC50 = 27.0 nM 7.57 Inhibition of Aurora A (unknown origin) using LRRWSLGL as substrate in presence ... 17575233
Aurora kinase B IC50 = 35.0 nM 7.46 Inhibition of human aurora B 17026809
HCT-116 IC50 = 45.0 nM 7.35 Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... 19320489
HCT-116 IC50 = 45.0 nM 7.35 Antiproliferation activity against human colon cancer cell line (HCT116) 15828847
HT-29 IC50 = 80.0 nM 7.1 Antiproliferation activity against HT-29 cell line (HT-29) 15828847
A2780 IC50 = 110.0 nM 6.96 Antiproliferation activity against human A-2780 cell line 15828847
Aurora kinase C IC50 = 120.0 nM 6.92 Inhibition of human aurora C 17026809
Aurora kinase C IC50 = 120.0 nM 6.92 Inhibition of Aurora C (unknown origin) using peptide auroratide as substrate in... 17575233
Aurora kinase C IC50 = 120.0 nM 6.92 Inhibition of GST-tagged recombinant human Aurora C kinase expressed in High5 ce... 28918096
Aurora kinase C IC50 = 120.0 nM 6.92 Inhibition of Aurora kinase C 15828847

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Aurora kinase A 15
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33691794 10.1186/s13148-021-01037-1 A549 4
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 2 3
36205722 10.1021/acs.jmedchem.2c00751 LIM domain kinase 1 3
22889561 10.1016/j.ejmech.2012.07.038 ADMET 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
15828847 10.1021/jm049076m Aurora kinase A 2
15828847 10.1021/jm049076m Aurora kinase C 2
15828847 10.1021/jm049076m Aurora kinase B 2
19320489 10.1021/jm8012129 HCT-116 1
22889561 10.1016/j.ejmech.2012.07.038 Trypanosoma brucei rhodesiense 1
22889561 10.1016/j.ejmech.2012.07.038 MOLT-4 1
22889561 10.1016/j.ejmech.2012.07.038 Trypanosoma brucei brucei 1
15828847 10.1021/jm049076m HeLa 1
15828847 10.1021/jm049076m A2780 1
15828847 10.1021/jm049076m HL-60 1
28918096 10.1016/j.ejmech.2017.08.045 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine