SCHEMBL786834

SCHEMBL786834

CC(Br)C(=O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.72
CES2 O00748 2/20 0.58
CES1 P23141 2/20 0.58
PTPN1 P18031 2/20 0.52
SRD5A2 P31213 1/20 0.48
NR4A1 P22736 1/20 0.47
NR4A2 P43354 1/20 0.47
NR4A3 Q92570 1/20 0.47
SLC6A4 P31645 1/20 0.47
TRPV1 Q8NER1 2/20 0.45
PDPK1 O15530 1/20 0.43
MEN1 O00255 1/20 0.42
HPGD P15428 1/20 0.42
TSHR P16473 1/20 0.42
KMT2A Q03164 1/20 0.42
CYP1A1 P04798 1/20 0.41
CYP1B1 Q16678 1/20 0.41
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
EPHX2 P34913 1/20 0.41

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
SCHEMBL8534398 0.84 GSK3B (0.66) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL6784646 0.84 GSK3B (1.00) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL2075210 0.82 GSK3B (0.63) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL11461859 0.82 HDAC1 (0.52) GSK3BSRD5A2TRPV1MEN1TSHR
SCHEMBL8553654 0.82 CES2 (0.65) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL627504 0.81 CES2 (0.55) GSK3BCES2TSHR
SCHEMBL19866845 0.81 GSK3B (0.61) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL21565745 0.81 GSK3B (0.61) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL19520441 0.81 GSK3B (0.61) GSK3BCES2CES1PTPN1SRD5A2
SCHEMBL5951864 0.81 GSK3B (0.61) GSK3BCES2CES1PTPN1SRD5A2

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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2148880-B1 P70 S6 KINASE INHIBITORS LILLY CO ELI (US) 2014-05-28 EP disclosed
US-8648200-B2 Imidazole derivatives useful for the treatment of arthritis ELI LILLY AND COMPANY (US) 2014-02-11 US disclosed
US-20120302608-A1 Novel Imidazole Derivatives Useful for the Treatment of Arthritis ELI LILLY AND COMPANY (US) 2012-11-29 US disclosed
WO-2012161965-A1 NOVEL IMIDAZOLE DERIVATIVES USEFUL FOR THE TREATMENT OF ARTHRITIS ELI LILLY AND COMPANY (US) 2012-11-29 WO disclosed
US-20120071490-A1 P70 S6 KINASE INHIBITORS ELI LILLY AND COMPANY (US) 2012-03-22 US disclosed
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP disclosed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US disclosed
US-7449483-B2 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. (US) 2008-11-11 US disclosed
US-7314884-B2 non-insulin dependent diabetes mellitus, and impaired glucose tolerance; dipeptidyl peptidase IV (DPP-IV) inhibitors eg (2S)-1-{[(1S)-2-(5-cyano-2-methyl-indol-1-yl)-1-methyl-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile HOFFMANN-LA ROCHE INC. (US) 2008-01-01 US disclosed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US disclosed
US-6172102-B1 POLLAKIURIA OR URINARY INCONTINENCE NIPPON SHINYAKU CO., LTD. (JP) 2001-01-09 US disclosed
US-5998459-A INCOTINENCE THERAPY NIPPON SHINYAKU CO., LTD. (JP) 1999-12-07 US disclosed
EP-0617031-B1 Orally active azole derivates URIACH & CIA SA J (ES) 1998-09-16 EP disclosed
US-5760245-A FUNGICIDES J. URIACH & CIA S.A. (ES) 1998-06-02 US disclosed
EP-0842923-A1 PYRROLE DERIVATIVES AND MEDICINAL COMPOSITION NIPPON SHINYAKU COMPANY, LIMITED (JP) 1998-05-20 EP disclosed
US-5646294-A FUNGICIDES J. URIACH & CIA. S.A. (ES) 1997-07-08 US disclosed
US-5478826-A Fungicides for human, animal and plants J. URIACH & CIA. S.A. (ES) 1995-12-26 US disclosed
EP-0617031-A1 Orally active azole derivates J. URIACH & CIA. S.A. (ES) 1994-09-28 EP disclosed
EP-0612734-A1 Novel orally active antifungal agents J. URIACH & CIA. S.A. (ES) 1994-08-31 EP disclosed
US-4690931-A IN TREATMENT OF ANOXIA OR BRAIN DAMAGE SYNTHELABO (FR) 1987-09-01 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-20120302608-A1 Novel Imidazole Derivatives Useful for the Treatment of Arthritis F12, IL1RN, ARG1 GSK3B 3749/4885CES2 4735/4885CES1 3526/4885
US-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 GSK3B 500/4885CES2 442/4885CES1 108/4885
US-20120071490-A1 P70 S6 KINASE INHIBITORS RPS6KA6, RPS6KA1, RPS6KA2 GSK3B 546/4885CES2 3644/4885CES1 3010/4885

“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.