SCHEMBL4385574

SCHEMBL4385574

O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)N2CCN(C3CCCCCC3)CC2)co1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 8/20 0.44
SCN9A Q15858 2/20 0.43
CACNA1G O43497 1/20 0.43
CACNA1H O95180 1/20 0.43
CACNA1I Q9P0X4 1/20 0.43
MCHR2 Q969V1 1/20 0.42
SCN10A Q9Y5Y9 1/20 0.41
HRH3 Q9Y5N1 3/20 0.40
KCNH2 Q12809 1/20 0.40
KMT2A Q03164 2/20 0.40
KDM4E B2RXH2 1/20 0.39
MEN1 O00255 1/20 0.39
RAB9A P51151 1/20 0.39
NOS2 P35228 1/20 0.39

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
SCHEMBL4389768 0.81 EPHX2 (0.49) MCHR1CACNA1GCACNA1HCACNA1IHRH3
SCHEMBL12407135 0.81 CACNA1G (0.47) CACNA1GCACNA1HCACNA1IKMT2AMEN1
SCHEMBL12484725 0.79 CACNA1G (0.43) MCHR1CACNA1GCACNA1HCACNA1IMCHR2
SCHEMBL2172285 0.78 CACNA1G (0.45) MCHR1CACNA1GCACNA1HCACNA1ISCN10A
SCHEMBL5668199 0.77 TAS1R3 (0.46) MCHR1CACNA1GCACNA1HCACNA1IKMT2A
SCHEMBL12407146 0.76 CACNA1G (0.48) MCHR1CACNA1GCACNA1HCACNA1IHRH3
SCHEMBL12407140 0.76 CACNA1G (0.53) MCHR1SCN9ACACNA1GCACNA1HCACNA1I
SCHEMBL12407150 0.75 MCHR1 (0.52) MCHR1CACNA1GCACNA1HCACNA1IMCHR2
SCHEMBL4375413 0.75 KDM4E (0.67) HRH3KMT2AKDM4EMEN1
SCHEMBL4375397 0.74 KDM4E (0.68) HRH3KMT2AKDM4EMEN1

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 US disclosed
US-7973061-B2 Anaplastic lymphoma kinase modulators and methods of use EXELIXIS, INC. (US) 2011-07-05 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US disclosed

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 MCHR1 3465/4885SCN9A 3628/4885CACNA1G 4004/4885

“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.