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Compound Detail

CHEMBL486817

HARMOL
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Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486817
Name HARMOL
Phase Preclinical
Structure Type MOL
InChI Key LBBJNGFCXDOYMQ-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

198.2
MW (Da)
2.32
ALogP
1
HBA
2
HBD
48.6
PSA (Ų)
0.57
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 C12H10N2O
MW 198.22
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness 0.68

Activity Summary

IC50 5 meas. best 6.11
EC50 1 meas. best 4.96
Ki 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 6.11 6.11 770.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.82 5.82 1500.0 1
Chitinase
CHEMBL1795119
 IC50 5.15 5.15 7080.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.96 4.96 11100.0 1
Cytochrome P450 2D6
CHEMBL289
 Ki 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase haspin IC50 = 770.0 nM 6.11 Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in... 22335895
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 1500.0 nM 5.82 Inhibition of DYRK2 22335895
Chitinase IC50 = 7080.0 nM 5.15 Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumb... 25815157
Human immunodeficiency virus 1 EC50 = 11100.0 nM 4.96 Antiviral activity against HIV1 in human H9 cells assessed as inhibition of vira... 11473435
Cytochrome P450 2D6 Ki = 65000.0 nM 4.19 Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = ... 8487254

Literature References

PubMed DOI Target Context # Activities
11473435 10.1021/np0101189 Human immunodeficiency virus 1 1
25815157 10.1021/ml500516r Onchocerca volvulus 1
25815157 10.1021/ml500516r Chitinase 1
25815157 10.1021/ml500516r Endochitinase 1
25815157 10.1021/ml500516r Unchecked 1
25815157 10.1021/ml500516r HEK-293T 1
22335895 10.1016/j.bmcl.2012.01.028 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
22335895 10.1016/j.bmcl.2012.01.028 Serine/threonine-protein kinase haspin 1
22112538 10.1016/j.bmc.2011.10.068 Indoleamine 2,3-dioxygenase 1 1
11473435 10.1021/np0101189 ADMET 1
8487254 10.1021/jm00061a004 Cytochrome P450 2D6 1
11473435 10.1021/np0101189 H9 1
11909733 10.1016/s0960-894x(02)00094-x Cyclin-dependent kinase 2 1
11909733 10.1016/s0960-894x(02)00094-x Cyclin-dependent kinase 5 1
10612592 10.1016/s0960-894x(99)00598-3 U-87 MG 1
10612592 10.1016/s0960-894x(99)00598-3 1A9 1
10612592 10.1016/s0960-894x(99)00598-3 MCF7 1
10612592 10.1016/s0960-894x(99)00598-3 CAKI-1 1
10612592 10.1016/s0960-894x(99)00598-3 A549 1
10612592 10.1016/s0960-894x(99)00598-3 KB 1

Data from ChEMBL 36 via Core Engine