SCHEMBL3969824

SCHEMBL3969824

[CH2]c1cccc2[nH]c(-c3ccccc3)nc12

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
DHODH Q02127 5/20 0.56
PARP1 P09874 3/20 0.56
GAA P10253 9/20 0.55
NPC1 O15118 1/20 0.55
RAB9A P51151 1/20 0.55
CYP1A2 P05177 1/20 0.50
CYP2D6 P10635 1/20 0.50
GRIN2B Q13224 1/20 0.50
MGAM O43451 7/20 0.49
SI P14410 7/20 0.49
MGAM2 Q2M2H8 7/20 0.49
ALDH1A1 P00352 1/20 0.49
POLB P06746 1/20 0.49
RXFP1 Q9HBX9 1/20 0.49
RPS6KA3 P51812 1/20 0.46

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
SCHEMBL31027957 0.80 DHODH (0.59) DHODHPARP1GAANPC1RAB9A
SCHEMBL7146754 0.79 DHODH (0.62) DHODHPARP1GAANPC1RAB9A
SCHEMBL30615069 0.79 MGAM (0.76) PARP1GAANPC1RAB9AMGAM
SCHEMBL29967798 0.79 DHODH (0.56) DHODHPARP1GAANPC1RAB9A
SCHEMBL5074029 0.79 MGAM (0.76) PARP1GAANPC1RAB9AMGAM
SCHEMBL24067330 0.79 DHODH (0.58) DHODHPARP1GAANPC1RAB9A
SCHEMBL5565092 0.79 PARP1 (0.60) DHODHPARP1GAANPC1RAB9A
SCHEMBL56853 0.79 PARP1 (0.62) DHODHPARP1GAANPC1RAB9A
SCHEMBL18300830 0.79 DHODH (0.56) DHODHPARP1GAANPC1RAB9A
SCHEMBL27961298 0.79 ADORA1 (0.57) DHODHPARP1GAANPC1RAB9A

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 DHODH 2765/4885PARP1 399/4885GAA 62/4885

“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.