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Compound Detail

CHEMBL480143

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C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480143
Phase Preclinical
Structure Type MOL
InChI Key MLIWWOXSMXQECL-ZGUVBZSNSA-N
8
Targets
15
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
-1.59
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15N5O4
MW 281.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.41

Activity Summary

IC50 12 meas. best 5.03
Ki 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.03 4.73 9400.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.7467 15000.0 3
MCF7
CHEMBL387
 IC50 4.76 4.705 17500.0 2
HuT78
CHEMBL613978
 IC50 4.76 4.76 17300.0 1
HT-29
CHEMBL384
 IC50 4.63 4.605 23200.0 2
HeLa
CHEMBL399
 IC50 4.63 4.63 23300.0 1
Adenosine receptor A1
CHEMBL4975
 Ki 4.3 4.3 49500.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.29 4.29 51000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 43.5 hr Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 9400.0 nM 5.03 Growth inhibition of human K562 cells after 48 hrs by MTT assay 25304896
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Cytotoxicity against human HL60 cells after 24 to 48 hrs by trypan blue dye excl... 25304896
NON-PROTEIN TARGET IC50 = 15600.0 nM 4.81 Growth inhibition of human HL60 cells after 48 hrs by MTT assay 25304896
MCF7 IC50 = 17500.0 nM 4.76 In vitro inhibitory activity against human breast carcinoma MCF-7 cell line 16033277
HuT78 IC50 = 17300.0 nM 4.76 Growth inhibition of human HUT78 cells after 48 hrs by MTT assay 25304896
K562 IC50 = 18200.0 nM 4.74 In vitro inhibitory activity against human myelogenous leukemia K562 cell line 16033277
MCF7 IC50 = 22400.0 nM 4.65 Growth inhibition of human MCF7 cells after 48 hrs by MTT assay 25304896
HT-29 IC50 = 23200.0 nM 4.63 In vitro inhibitory activity against human colon carcinoma HT-29 cell line 16033277
HeLa IC50 = 23300.0 nM 4.63 Growth inhibition of human HeLa cells after 48 hrs by MTT assay 25304896
NON-PROTEIN TARGET IC50 = 24300.0 nM 4.61 Growth inhibition of human Caco2 cells after 48 hrs by MTT assay 25304896
HT-29 IC50 = 26100.0 nM 4.58 Growth inhibition of human HT-29 cells after 48 hrs by MTT assay 25304896
K562 IC50 = 38300.0 nM 4.42 In vitro inhibitory activity against human leukemia K562IU cell line 16033277
Adenosine receptor A1 Ki = 49500.0 nM 4.3 Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to... 9572897
Adenosine receptor A1 Ki = 51000.0 nM 4.29 Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine ... 11881988
Adenosine receptor A1 Ki = 51000.0 nM 4.29 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320

Literature References

PubMed DOI Target Context # Activities
25304896 10.1016/j.bmcl.2014.09.046 HL-60 9
25304896 10.1016/j.bmcl.2014.09.046 NON-PROTEIN TARGET 5
9572897 10.1021/jm9707737 Unchecked 2
15084127 10.1021/jm030424e RNA-directed RNA polymerase 2
16033277 10.1021/jm048944c K562 2
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
18588281 10.1021/jm800205c K562 1
15743197 10.1021/jm049408n Adenosine receptor A3 1
25304896 10.1016/j.bmcl.2014.09.046 Serum 1
15743197 10.1021/jm049408n Adenosine receptor A1 1
16033277 10.1021/jm048944c MCF7 1
16033277 10.1021/jm048944c HT-29 1
7707320 10.1021/jm00007a014 Adenosine receptor A3 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
11881988 10.1021/jm0102755 Adenosine receptors; A1 & A3 1
11881988 10.1021/jm0102755 Adenosine receptors; A1 & A2a 1
11881988 10.1021/jm0102755 Adenosine receptor A2a 1
11881988 10.1021/jm0102755 Adenosine receptor A1 1
9572897 10.1021/jm9707737 Adenosine receptor A3 1
9572897 10.1021/jm9707737 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine