SCHEMBL2302989

SCHEMBL2302989

C=CCC(C)(OC)C(=O)OC

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 1/20 0.36
MAPT P10636 1/20 0.36
POLB P06746 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
DGAT1 O75907 1/20 0.34
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
MMP1 P03956 1/20 0.32
MMP9 P14780 1/20 0.32
MMP13 P45452 1/20 0.32
PKM P14618 1/20 0.32
HTT P42858 1/20 0.31

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
SCHEMBL3348790 0.81 ALDH1A1 (0.37) CYP2C19MAPTALDH1A1LMNAPKM
SCHEMBL27412775 0.80 MAPT (0.41) CYP2C19MAPTPOLBTDP1DGAT1
Ammonia Solution, Strong SCHEMBL16982684 0.78 MAPT (0.40) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL3181055 0.78 CYP2C19 (0.38) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL631049 0.78 CYP2C19 (0.38) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL6450503 0.78 MAPT (0.38) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL17666352 0.77 ALDH1A1 (0.38) CYP2C19MAPTPOLBTDP1DGAT1
Ammonia Solution, Strong SCHEMBL16895224 0.77 CYP2C19 (0.37) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL629663 0.77 ALDH1A1 (0.38) CYP2C19MAPTPOLBTDP1DGAT1
SCHEMBL1361079 0.76 CYP2C19 (0.39) CYP2C19MAPTPOLBTDP1DGAT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130338141-A1 HIV INTEGRASE INHIBITORS ISAACS RICHARD C (US) 2013-12-19 US disclosed
US-8513234-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2013-08-20 US disclosed
US-8513234-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2013-08-20 US disclosed
US-8513234-B2 HIV integrase inhibitors MERCK SHARP & DOHME CORP. (US) 2013-08-20 US disclosed
EP-2349276-A2 HIV INTEGRASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2011-08-03 EP disclosed
WO-2010042392-A2 HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2010-04-15 WO disclosed
WO-2010042391-A2 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2010-04-15 WO disclosed
WO-2010042391-A2 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2010-04-15 WO disclosed
US-20100087419-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME LLC 2010-04-08 US disclosed
US-20100087419-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME LLC 2010-04-08 US disclosed
US-20100087419-A1 HIV INTEGRASE INHIBITORS MERCK SHARP & DOHME LLC 2010-04-08 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 (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-20130338141-A1 HIV INTEGRASE INHIBITORS POLB, CCNB1, POLR2A CYP2C19 788/4885MAPT 1402/4885POLB 1/4885
US-20100087419-A1 HIV INTEGRASE INHIBITORS POLB, CCNB1, POLR2A CYP2C19 788/4885MAPT 1402/4885POLB 1/4885

“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.