SCHEMBL3973662

SCHEMBL3973662

OCn1c(CF)nc2ccccc21

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.51
LMNA P02545 3/20 0.48
KMT2A Q03164 3/20 0.48
KDM4E B2RXH2 3/20 0.48
PIK3CB P42338 1/20 0.47
HPGD P15428 1/20 0.47
APEX1 P27695 1/20 0.46
MEN1 O00255 2/20 0.46
RAB9A P51151 2/20 0.46
NPC1 O15118 1/20 0.46
TP53 P04637 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
TSHR P16473 2/20 0.44
TNF P01375 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C19 P33261 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
SCHEMBL3968953 0.82 TSHR (0.62) POLBLMNAKMT2AKDM4EHPGD
SCHEMBL4765452 0.79 POLB (0.64) POLBLMNAKMT2AKDM4EMEN1
SCHEMBL7260716 0.74 LMNA (0.58) POLBLMNAKMT2AMEN1RAB9A
SCHEMBL6481322 0.74 NPC1 (0.63) POLBLMNAKMT2AKDM4EMEN1
SCHEMBL6481318 0.74 PIK3CB (0.46) POLBLMNAKMT2AKDM4EPIK3CB
SCHEMBL31498004 0.74 TNF (0.64) LMNARAB9ANPC1TP53SMN1; SMN2
SCHEMBL4191641 0.74 TNF (0.64) LMNARAB9ANPC1TP53SMN1; SMN2
SCHEMBL3968510 0.74 CYP2C9 (0.62) LMNAKMT2AKDM4EHPGDAPEX1
SCHEMBL3968197 0.74 NPSR1 (0.48) POLBLMNAPIK3CBSMN1; SMN2TSHR
SCHEMBL6126109 0.72 TSHR (0.48) POLBLMNAKMT2AKDM4EAPEX1

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-7595317-B2 Barbituric acid derivatives as inhibitors of TNF-α converting enzyme (TACE) and/or matrix metalloproteinases BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-29 US disclosed
US-7294624-B2 Osteoporosis; antiarthritic agents BRISTOL MYERS SQUIBB COMPANY (US) 2007-11-13 US disclosed
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES DUAN JINGWU 2007-07-19 US disclosed
WO-2003053941-A2 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-ALPHA CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 WO disclosed
WO-2003040103-A1 β-SULFONE DERIVATIVES AS INHIBITORS OF MATRIX METALLOPROTEINASES AND/OR TNF-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2003-05-15 WO 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-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES TNF, MMP9, MMP3 POLB 1914/4885LMNA 435/4885KMT2A 3445/4885

“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.