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Compound Detail

CHEMBL3341777

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CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccc3ccccc3c1)[P@](=O)(c1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3341777
Phase Preclinical
Structure Type MOL
InChI Key FWHOARIZUBCNOV-JBNHJABESA-N
6
Targets
22
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
5.25
ALogP
7
HBA
1
HBD
75.2
PSA (Ų)
0.48
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32NO6P
MW 509.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.23

Activity Summary

Ki 14 meas. best 7.8
IC50 8 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 Ki 7.8 7.3338 16.0 8
SNB-75
CHEMBL614451
 Ki 7.22 7.0433 60.0 3
C6
CHEMBL614657
 Ki 7.11 6.8433 77.0 3
A-431
CHEMBL614069
 IC50 5.87 5.87 1340.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.63 5.3567 2330.0 3
SNB-75
CHEMBL614451
 IC50 5.47 5.47 3410.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.33 5.33 4690.0 1
C6
CHEMBL614657
 IC50 5.24 5.24 5740.0 1
MDA-MB-231
CHEMBL400
 IC50 5.01 5.01 9810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET Ki = 16.0 nM 7.8 Antimigratory activity against human Gli7 cells on matrix containing fibronectin... 25211466
NON-PROTEIN TARGET Ki = 22.0 nM 7.66 Antimigratory activity against human Gli4 cells on matrix containing laminin aft... 25211466
NON-PROTEIN TARGET Ki = 31.0 nM 7.51 Antimigratory activity against human Gli4 cells on matrix containing fibronectin... 25211466
NON-PROTEIN TARGET Ki = 36.0 nM 7.44 Antimigratory activity against human Gli4 cells on matrix containing vitronectin... 25211466
NON-PROTEIN TARGET Ki = 42.0 nM 7.38 Antimigratory activity against human Gli7 cells on matrix containing vitronectin... 25211466
NON-PROTEIN TARGET Ki = 46.0 nM 7.34 Antiinvasive activity against human Gli7 cells after 48 hrs by matrigel assay 25211466
SNB-75 Ki = 60.0 nM 7.22 Antimigratory activity against human SNB75 cells on matrix containing laminin af... 25211466
C6 Ki = 77.0 nM 7.11 Antimigratory activity against rat C6 cells on matrix containing laminin after 2... 25211466
NON-PROTEIN TARGET Ki = 100.0 nM 7.0 Antimigratory activity against human Gli7 cells on matrix containing laminin aft... 25211466
SNB-75 Ki = 100.0 nM 7.0 Antimigratory activity against human SNB75 cells on matrix containing vitronecti... 25211466
SNB-75 Ki = 124.0 nM 6.91 Antimigratory activity against human SNB75 cells on matrix containing fibronecti... 25211466
C6 Ki = 126.0 nM 6.9 Antimigratory activity against rat C6 cells on matrix containing fibronectin aft... 25211466
NON-PROTEIN TARGET Ki = 290.0 nM 6.54 Antiinvasive activity against human Gli4 cells after 48 hrs by matrigel assay 25211466
C6 Ki = 300.0 nM 6.52 Antimigratory activity against rat C6 cells on matrix containing vitronectin aft... 25211466
A-431 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... 25211466
NON-PROTEIN TARGET IC50 = 2330.0 nM 5.63 Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... 25211466
SNB-75 IC50 = 3410.0 nM 5.47 Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... 25211466
MDA-MB-435 IC50 = 4690.0 nM 5.33 Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... 25211466
NON-PROTEIN TARGET IC50 = 5220.0 nM 5.28 Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... 25211466
C6 IC50 = 5740.0 nM 5.24 Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay 25211466

Literature References

PubMed DOI Target Context # Activities
25211466 10.1021/jm500522y NON-PROTEIN TARGET 13
25211466 10.1021/jm500522y C6 4
25211466 10.1021/jm500522y SNB-75 4
25211466 10.1021/jm500522y ADMET 3
25211466 10.1021/jm500522y A-431 1
25211466 10.1021/jm500522y MDA-MB-231 1
25211466 10.1021/jm500522y MDA-MB-435 1
25211466 10.1021/jm500522y DU-145 1

Data from ChEMBL 36 via Core Engine