SCHEMBL9958729

SCHEMBL9958729

COc1cc(F)c(C(C)=O)cc1Br

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.46
LCK P06239 1/20 0.44
FYN P06241 1/20 0.44
ALDH1A1 P00352 1/20 0.43
GRIN2D O15399 1/20 0.40
GRIN3B O60391 1/20 0.40
GRIN1 Q05586 1/20 0.40
GRIN2A Q12879 1/20 0.40
GRIN2B Q13224 1/20 0.40
GRIN2C Q14957 1/20 0.40
GRIN3A Q8TCU5 1/20 0.40
LMNA P02545 2/20 0.39
ABCB1 P08183 1/20 0.39
RAB9A P51151 2/20 0.39
MAPK1 P28482 1/20 0.39
HTR2A P28223 1/20 0.39
HTR2C P28335 1/20 0.39
TAAR1 Q96RJ0 1/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38

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
SCHEMBL7891214 0.93 HTT (0.50) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL4409345 0.86 LCK (0.58) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL31314518 0.85 HTT (0.62) HTTLCKFYNLMNARAB9A
SCHEMBL6779197 0.85 HTT (0.62) HTTLCKFYNLMNARAB9A
Hydrochloric Acid SCHEMBL4407960 0.84 LCK (0.56) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL4407957 0.84 LCK (0.43) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL4206479 0.84 SOS1 (0.47) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL29799837 0.84 LCK (0.43) HTTLCKFYNALDH1A1GRIN2D
SCHEMBL2848241 0.83 HTT (0.50) HTTALDH1A1LMNARAB9AMAPK1
SCHEMBL16462717 0.83 CYP3A4 (0.50) HTTLCKFYNALDH1A1GRIN2D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9212118-B2 Synthesis of intermediates for preparing anacetrapib and derivatives thereof LEK PHARMACEUTICALS D.D. (SI) 2015-12-15 US disclosed
US-20140135368-A1 SYNTHESIS OF INTERMEDIATES FOR PREPARING ANACETRAPIB AND DERIVATIVES THEREOF LEK PHARMACEUTICALS D.D. (SI) 2014-05-15 US disclosed
WO-2013091696-A1 SYNTHESIS OF INTERMEDIATES FOR PREPARING ANACETRAPIB AND DERIVATIVES THEREOF LEK PHARMACEUTICALS D.D. (SI) 2013-06-27 WO disclosed
WO-2013091696-A1 SYNTHESIS OF INTERMEDIATES FOR PREPARING ANACETRAPIB AND DERIVATIVES THEREOF LEK PHARMACEUTICALS D.D. (SI) 2013-06-27 WO disclosed
EP-2468735-A1 Synthesis of intermediates for preparing anacetrapib and derivates thereof LEK Pharmaceuticals d.d. (SI) 2012-06-27 EP disclosed
US-20090318702-A1 PROCESS FOR PRODUCTION OF 4-OXOQUINOLINE COMPOUND SHIONOGI & CO., LTD. (JP) 2009-12-24 US disclosed
WO-2007136672-A2 SYNTHESIS OF A BIARYL SYNTHETIC INTERMEDIATE MERCK & CO., INC. (US) 2007-11-29 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 (2 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-20140135368-A1 SYNTHESIS OF INTERMEDIATES FOR PREPARING ANACETRAPIB AND DERIVATIVES THEREOF CYP2B6, CYP4B1, CIAPIN1 HTT 2637/4885LCK 1001/4885FYN 1224/4885
US-20090318702-A1 PROCESS FOR PRODUCTION OF 4-OXOQUINOLINE COMPOUND CYP4X1, CYP3A4, CYP3A7 HTT 4497/4885LCK 2817/4885FYN 2596/4885

“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.