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Compound Detail

CHEMBL493863

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CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493863
Phase Preclinical
Structure Type MOL
InChI Key ZKHLFXGNCPJHKW-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.95
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3
MW 327.43
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

EC50 9 meas. best 7.5
IC50 4 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.5 7.03 31.8 2
Unchecked
CHEMBL612545
 EC50 6.2 5.5733 632.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.59 5.59 2580.0 1
BJ
CHEMBL614358
 EC50 5.43 5.2467 3705.0 3
DNA polymerase
CHEMBL3988586
 IC50 5.39 5.39 4100.0 1
Vaccinia virus
CHEMBL613493
 IC50 5.39 5.39 4100.0 1
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5308.0 1
Neurotensin receptor type 1
CHEMBL4123
 EC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 31.8 nM 7.5 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 276.5 nM 6.56 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked EC50 = 632.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Trypanosoma brucei brucei IC50 = 2580.0 nM 5.59 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
BJ EC50 = 3705.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Vaccinia virus IC50 = 4100.0 nM 5.39 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105
DNA polymerase IC50 = 4100.0 nM 5.39 Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize... -
Unchecked EC50 = 4728.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 5308.0 nM 5.28 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
BJ EC50 = 5348.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6483.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 9054.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Neurotensin receptor type 1 EC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
18808105 10.1021/jm800366g Vaccinia virus 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18808105 10.1021/jm800366g ADMET 1
20485427 10.1038/nature09107 HepG2 1
20485427 10.1038/nature09107 Unchecked 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094269 MRC5 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1

Data from ChEMBL 36 via Core Engine