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Compound Detail

CHEMBL428676

AMONAFIDE
🧪 Phase III
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🧪 Phase III
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428676
Name AMONAFIDE
Phase Phase III
Structure Type MOL
InChI Key UPALIKSFLSVKIS-UHFFFAOYSA-N

Known Names

Amonafida Amonafide AS-1413 Nafidimide NSC-308847
48
Targets
192
Activities
1
Assay Types
0
PK Parameters
20
Publications
5
Known Names
3
Indications

Molecular Properties

283.3
MW (Da)
1.58
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 2011

Extended Properties

Molecular Formula C16H17N3O2
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.82

Indications

Breast Neoplasms Leukemia, Myeloid, Acute Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 192 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.7 6.2467 200.0 6
SW-620
CHEMBL612262
 IC50 6.5 6.5 320.0 1
ADMET
CHEMBL612558
 IC50 6.32 5.2875 480.0 4
L1210
CHEMBL386
 IC50 6.2 6.2 625.0 10
HeLa
CHEMBL399
 IC50 6.17 5.5015 680.0 13
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.17 5.2725 680.0 12
HL-60
CHEMBL383
 IC50 6.05 5.362 900.0 5
A549
CHEMBL392
 IC50 5.96 5.3747 1100.0 19
Unchecked
CHEMBL612545
 IC50 5.96 5.3988 1100.0 8
WiDr
CHEMBL614647
 IC50 5.96 5.81 1100.0 4
MCF7
CHEMBL387
 IC50 5.96 5.4631 1100.0 16
HepG2
CHEMBL395
 IC50 5.85 5.1182 1410.0 11
UACC-375
CHEMBL614127
 IC50 5.69 5.69 2031.0 4
Tumor cell line
CHEMBL614310
 IC50 5.68 5.68 2106.0 1
OVCAR-3
CHEMBL614213
 IC50 5.66 5.66 2180.0 5
HCT-116
CHEMBL394
 IC50 5.57 5.0422 2700.0 9
LoVo
CHEMBL614721
 IC50 5.57 5.57 2700.0 1
PANC-1
CHEMBL614139
 IC50 5.57 5.57 2700.0 1
HT-29
CHEMBL384
 IC50 5.52 5.354 3000.0 5
MGC-803
CHEMBL3706566
 IC50 5.49 5.178 3230.0 5
HEL
CHEMBL613888
 IC50 5.47 5.435 3400.0 2
SMMC-7721
CHEMBL613831
 IC50 5.38 5.1314 4150.0 7
MDA-MB-231
CHEMBL400
 IC50 5.36 4.884 4400.0 5
T-24
CHEMBL614774
 IC50 5.3 5.21 5010.0 4
HCT-15
CHEMBL612263
 IC50 5.28 5.28 5200.0 1
NB-4
CHEMBL614188
 IC50 5.24 5.24 5700.0 1
SK-OV-3
CHEMBL614925
 IC50 5.2 5.15 6310.0 3
PC-3
CHEMBL390
 IC50 5.2 5.1725 6380.0 4
WM 266-4
CHEMBL4296510
 IC50 5.16 5.16 6920.0 1
SK-BR-3
CHEMBL613834
 IC50 5.13 5.13 7400.0 2
A-375
CHEMBL613859
 IC50 5.12 4.975 7510.0 2
NCI-H460
CHEMBL396
 IC50 5.11 5.11 7800.0 1
Huh-7
CHEMBL614039
 IC50 5.07 5.07 8520.0 2
CNE-2
CHEMBL4296409
 IC50 5.06 5.06 8650.0 1
NCI-H1299
CHEMBL612255
 IC50 5.05 5.05 8840.0 1
HCT-8
CHEMBL613510
 IC50 5.03 5.03 9260.0 1
K562
CHEMBL385
 IC50 5.0 4.7333 10100.0 3
L02
CHEMBL4296457
 IC50 4.94 4.94 11560.0 1
A2780
CHEMBL614004
 IC50 4.93 4.93 11660.0 1
CT26
CHEMBL613866
 IC50 4.93 4.93 11690.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 4.73 4.73 18800.0 1
HUVEC
CHEMBL613979
 IC50 4.66 4.66 21910.0 1
A 172
CHEMBL614512
 IC50 4.62 4.62 23810.0 1
MDA-MB-238
CHEMBL613513
 IC50 4.62 4.62 24250.0 1
HK-2
CHEMBL4296428
 IC50 4.57 4.57 27150.0 1
BT-474
CHEMBL614529
 IC50 4.42 4.42 37800.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.4 4.4 39600.0 1
V79
CHEMBL614074
 IC50 4.15 4.15 70300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse P388 cells by tetrazolium-formazan method 17331719
P388 IC50 = 200.0 nM 6.7 Cytotoxic concentration against murine P388 leukemia cell line growth determined... 15876532
P388 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse P388 cells by tetrazolium-formazan assay 23353750
P388 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse P388 cells after 48 hrs by tetrazolium-formazan metho... 17707644
SW-620 IC50 = 320.0 nM 6.5 Cytotoxicity against human SW620 cells after 3 days by MTT assay 24835201
ADMET IC50 = 480.0 nM 6.32 Effect on cell proliferation of Sprague-Dawley rat smooth muscle cells after 72 ... 18061459
L1210 IC50 = 625.0 nM 6.2 Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay 7699715
L1210 IC50 = 625.0 nM 6.2 Antitumor activity against murine L1210 resistant cell line by using MTT assay 7699715
L1210 IC50 = 625.0 nM 6.2 Inhibitory activity against resistant murine leukemia L1210 cell lines. 8648600
L1210 IC50 = 625.0 nM 6.2 Inhibitory activity against sensitive L1210 cell lines 8648600
L1210 IC50 = 625.0 nM 6.2 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
L1210 IC50 = 625.0 nM 6.2 Antitumor activity against murine leukemia L1210 cell line. 8960558
L1210 IC50 = 625.0 nM 6.2 Antitumor activity against sensitive L1210 murine leukemia cell lines. 8960558
L1210 IC50 = 625.0 nM 6.2 Tested against L1210 sensitive murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 625.0 nM 6.2 Tested against L1210 resistant murine leukemia cells by MTT tetrazolium dye assa... 8459403
L1210 IC50 = 625.0 nM 6.2 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
HeLa IC50 = 680.0 nM 6.17 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 19070496
NON-PROTEIN TARGET IC50 = 680.0 nM 6.17 Antiproliferative activity against mouse P388D1 cells after 48 hrs by MTT assay 21208805
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23770449
NON-PROTEIN TARGET IC50 = 1050.0 nM 5.98 Cytotoxicity against human ChaGo cells after 3 days by MTT assay 24835201

Literature References

PubMed DOI Target Context # Activities
17658777 10.1021/jm070315q Mus musculus 17
22428910 10.1021/jm300168w Mus musculus 13
28710962 10.1016/j.ejmech.2017.06.066 WM 266-4 13
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
25960324 10.1016/j.bmc.2015.04.030 Nucleic Acid 10
29990424 10.1021/acs.jmedchem.8b00694 HCT-116 10
25960324 10.1016/j.bmc.2015.04.030 Unchecked 9
29990424 10.1021/acs.jmedchem.8b00694 CT26 9
17658777 10.1021/jm070315q L1210 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
22428910 10.1021/jm300168w H22 7
19643513 10.1016/j.ejmech.2009.07.011 HL-60 5
22428910 10.1021/jm300168w HepG2 5
20170164 10.1021/jm100025u HeLa 4
8459403 10.1021/jm00058a014 L1210 4
4032424 10.1021/jm00147a016 Mus musculus 4
33965862 10.1016/j.ejmech.2021.113469 Unchecked 4
37974948 10.1021/acsmedchemlett.3c00353 Unchecked 4
- 10.1039/C5MD00543D HeLa 3
24835201 10.1016/j.bmcl.2014.04.107 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine