SCHEMBL4389005

SCHEMBL4389005

O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCCN2CCOCC2)cs1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 4/20 0.53
LMNA P02545 3/20 0.49
EPHX2 P34913 3/20 0.49
MAPK1 P28482 2/20 0.49
MCHR1 Q99705 1/20 0.46
ABL1 P00519 2/20 0.46
BCR P11274 2/20 0.46
TDP1 Q9NUW8 1/20 0.46
RAB9A P51151 1/20 0.45
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
MAPT P10636 1/20 0.44
CYP2C19 P33261 1/20 0.44
KDM4E B2RXH2 2/20 0.44
ALDH1A1 P00352 2/20 0.44
GLA P06280 1/20 0.44
TSHR P16473 1/20 0.43
SCN9A Q15858 1/20 0.43
HPGD P15428 1/20 0.43

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4389885 0.87 KDM4E (0.50) EPHX2MCHR1KDM4EALDH1A1GLA
SCHEMBL5669715 0.84 HDAC3 (0.43) MCHR1CYP1A2CYP3A4CYP2C19ALDH1A1
SCHEMBL5667723 0.83 ABL1 (0.44) ABL1BCRCYP1A2CYP3A4CYP2D6
SCHEMBL4389889 0.81 TSHR (0.50) ABL1BCRCYP1A2CYP3A4CYP2C19
SCHEMBL5669968 0.80 CYP1A2 (0.41) MCHR1CYP1A2CYP3A4CYP2D6MAPT
SCHEMBL5667971 0.80 HDAC3 (0.41) LMNACYP1A2CYP3A4CYP2C19ALDH1A1
SCHEMBL4389229 0.80 CYP1A2 (0.40) MCHR1CYP1A2CYP3A4CYP2D6MAPT
SCHEMBL5667982 0.80 KDM4E (0.47) GAARAB9ACYP1A2CYP3A4CYP2D6
SCHEMBL12407087 0.79 HPGD (0.47) GAARAB9ACYP1A2CYP3A4MAPT
SCHEMBL2172869 0.78 CYP1A2 (0.43) GAAEPHX2CYP1A2CYP3A4CYP2D6

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE ALK, BCL3, MCL1 GAA 2105/4885LMNA 1626/4885EPHX2 1740/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.