SCHEMBL3756974

SCHEMBL3756974

O=CCOc1cc(C(F)(F)F)nn1-c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 2/20 0.50
ALDH1A1 P00352 2/20 0.49
KDM4E B2RXH2 1/20 0.49
SCN9A Q15858 5/20 0.43
CASP3 P42574 1/20 0.42
TGFBR1 P36897 1/20 0.42
PTGS2 P35354 3/20 0.41
NR3C2 P08235 1/20 0.41
KLKB1 P03952 1/20 0.40
PDPK1 O15530 1/20 0.40
KCNJ6 P48051 1/20 0.40
KCNJ5 P48544 1/20 0.40
KCNJ3 P48549 1/20 0.40
MAPT P10636 1/20 0.40
CYP1A2 P05177 1/20 0.40

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
SCHEMBL12361500 0.82 ALDH1A1 (0.56) PTGS1ALDH1A1KDM4ESCN9ACASP3
SCHEMBL3756968 0.81 ALDH1A1 (0.55) PTGS1ALDH1A1KDM4ESCN9ACASP3
SCHEMBL12361502 0.77 ALDH1A1 (0.54) PTGS1ALDH1A1KDM4ESCN9ACASP3
SCHEMBL7205942 0.77 PTGS1 (0.58) PTGS1ALDH1A1KDM4ESCN9ATGFBR1
SCHEMBL7205947 0.77 PTGS1 (0.58) PTGS1ALDH1A1KDM4ETGFBR1PTGS2
SCHEMBL12361513 0.75 PTGS1 (0.47) PTGS1ALDH1A1KDM4ESCN9ACASP3
SCHEMBL12361519 0.75 PTGS1 (0.52) PTGS1ALDH1A1KDM4ESCN9APTGS2
SCHEMBL3756976 0.74 ALDH1A1 (0.65) PTGS1ALDH1A1KDM4ETGFBR1PTGS2
SCHEMBL28957484 0.74 PTGS1 (0.58) PTGS1ALDH1A1KDM4EPTGS2NR3C2
SCHEMBL6389180 0.73 PTGS2 (0.53) PTGS1PTGS2PDPK1

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-9956260-B1 Treatment of HIV-1 infection and AIDS THE J. DAVID GLADSTONE INSTITUTES (US) 2018-05-01 US disclosed
US-9352010-B2 Treatment of HIV-1 infection and AIDS THE J. DAVID GLADSTONE INSTITUTES (US) 2016-05-31 US disclosed
US-20160008420-A1 Treatment Of HIV-1 Infection And AIDS THE J. DAVID GLADSTONE INSTITUTES 2016-01-14 US disclosed
US-20150343011-A1 Treatment Of HIV-1 Infection And AIDS THE J. DAVID GLADSTONE INSTITUTES 2015-12-03 US disclosed
US-20100040607-A1 Combination Therapy with Inhibitors of HMGB and Caspase for the Treatment of Inflammatory Diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-02-18 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 (3 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-20150343011-A1 Treatment Of HIV-1 Infection And AIDS CD4, CASP1, PYCARD PTGS1 499/4885ALDH1A1 2603/4885KDM4E 1246/4885
US-20100040607-A1 Combination Therapy with Inhibitors of HMGB and Caspase for the Treatment of Inflammatory Diseases HMGB2, HMGB3, HMGB1 PTGS1 101/4885ALDH1A1 3437/4885KDM4E 4242/4885
US-20160008420-A1 Treatment Of HIV-1 Infection And AIDS CD4, CASP1, PYCARD PTGS1 499/4885ALDH1A1 2603/4885KDM4E 1246/4885

“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.