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Compound Detail

CHEMBL1096256

AGELASTATIN A
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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096256
Name AGELASTATIN A
Phase Preclinical
Structure Type MOL
InChI Key MPASKXAEPUAMBS-WJOUQXRDSA-N
5
Targets
21
Activities
2
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
0.02
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H13BrN4O3
MW 341.17
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.97

Activity Summary

IC50 13 meas. best 7.22
EC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 6.35 60.0 9
HeLa
CHEMBL399
 IC50 7.08 7.08 84.0 1
HeLa
CHEMBL399
 EC50 6.96 6.96 110.0 1
Raji
CHEMBL614628
 IC50 6.85 6.85 140.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.8 6.4843 160.0 7
A-431
CHEMBL614069
 IC50 6.34 6.34 460.0 1
DU-145
CHEMBL613508
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1163.39 ng.hr.mL-1 Rattus norvegicus
AUC 18157.07 ng.hr.mL-1 Rattus norvegicus
AUC 11531.55 ng.hr.mL-1 Mus musculus
AUC 1163.39 ng.hr.mL-1 Mus musculus
AUC 594.32 ng.hr.mL-1 Mus musculus
AUC 1464.98 ng.hr.mL-1 Mus musculus
AUC 1005.09 ng.hr.mL-1 Mus musculus
Cmax 2300.0 nM Mus musculus
Cmax 4500.0 nM Mus musculus
Cmax 1280.0 nM Mus musculus
T1/2 12.0 hr Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 0.06667 hr Mus musculus
T1/2 1.0 hr Mus musculus
Tmax 0.03333 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human CLL cells 24673739
HeLa IC50 = 84.0 nM 7.08 Cytotoxicity against human HeLa cells after 24 hrs by [3H]-thymidine incorporati... 26951751
HeLa EC50 = 110.0 nM 6.96 Antitumor activity against human HeLa cells assessed as cell viability by MTT as... 24673739
Raji IC50 = 140.0 nM 6.85 Cytotoxicity against human Raji cells assessed as inhibition of cell proliferati... -
NON-PROTEIN TARGET EC50 = 160.0 nM 6.8 Antitumor activity against CLL2 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET IC50 = 170.0 nM 6.77 Cytotoxicity against human IGROV cells after 48 hrs by crystal violet staining b... 26951751
NON-PROTEIN TARGET EC50 = 240.0 nM 6.62 Antitumor activity against CLL3 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 280.0 nM 6.55 Antitumor activity against human JVM2 cells assessed as cell viability after 48 ... 24673739
NON-PROTEIN TARGET EC50 = 290.0 nM 6.54 Antitumor activity against CLL5 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET EC50 = 310.0 nM 6.51 Antitumor activity against CLL1 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Cytotoxicity against human OVACR3 cells after 48 hrs by crystal violet staining ... 26951751
NON-PROTEIN TARGET EC50 = 370.0 nM 6.43 Antitumor activity against CLL4 cells isolated from CLL patient assessed as cell... 24673739
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Cytotoxicity against human A3 cells after 48 hrs by crystal violet staining base... 26951751
NON-PROTEIN TARGET IC50 = 440.0 nM 6.36 Cytotoxicity against human SJSA1 cells after 48 hrs by crystal violet staining b... 26951751
A-431 IC50 = 460.0 nM 6.34 Cytotoxicity against human A431 cells after 48 hrs by crystal violet staining ba... 26951751
NON-PROTEIN TARGET IC50 = 710.0 nM 6.15 Cytotoxicity against human CLL cells after 24 hrs by annexin-V/PI staining based... 26951751
NON-PROTEIN TARGET IC50 = 710.0 nM 6.15 Cytotoxicity against human CLL cells after 24 hrs by annexin-V/PI staining based... 26951751
NON-PROTEIN TARGET IC50 = 930.0 nM 6.03 Cytotoxicity against human CLL cells after 24 hrs by annexin-V/PI staining based... 26951751
NON-PROTEIN TARGET EC50 = 1150.0 nM 5.94 Antitumor activity against CLL6 cells isolated from CLL patient assessed as cell... 24673739
DU-145 IC50 = 2300.0 nM 5.64 Cytotoxicity against human DU145 cells assessed as inhibition of cell proliferat... -

Literature References

PubMed DOI Target Context # Activities
24673739 10.1021/jm4016922 Mus musculus 12
24673739 10.1021/jm4016922 NON-PROTEIN TARGET 11
26951751 10.1016/j.bmcl.2016.02.051 NON-PROTEIN TARGET 7
24673739 10.1021/jm4016922 Serum 4
24673739 10.1021/jm4016922 Liver 3
- 10.1039/C1MD00240F ADMET 3
- 10.1039/C1MD00240F Serum 3
24673739 10.1021/jm4016922 HeLa 2
26951751 10.1016/j.bmcl.2016.02.051 ADMET 2
24673739 10.1021/jm4016922 Plasma 2
24673739 10.1021/jm4016922 No relevant target 2
20166736 10.1021/np900539j KB 2
- 10.1039/C3MD00094J Serum 2
- 10.1039/C1MD00240F Plasma 1
- 10.1039/C1MD00240F Brain 1
24673739 10.1021/jm4016922 ADMET 1
38181652 10.1016/j.ejmech.2023.116081 KM-20L2 1
- 10.1039/C3MD00094J DU-145 1
- 10.1039/C3MD00094J Raji 1
- 10.1039/C3MD00094J NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine