SCHEMBL3503733

SCHEMBL3503733

CC(C(=O)O)(C(=O)O)c1ccc(C2OCCO2)c(F)c1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
APP P05067 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
AKR1C3 P42330 2/20 0.35
AKR1C2 P52895 2/20 0.35
LTB4R Q15722 5/20 0.35
LTB4R2 Q9NPC1 5/20 0.35
KCNN4 O15554 1/20 0.31
ALDH1A1 P00352 2/20 0.30
GRM2 Q14416 1/20 0.30
POLB P06746 1/20 0.30
LMNA P02545 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL3568407 0.84 LTB4R (0.33) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL3568409 0.83 LTB4R (0.34) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL3505777 0.71 SRC (0.35) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL3711502 0.70 HDAC1 (0.42) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL6685327 0.70 APP (0.42) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL3575879 0.69 APP (0.40) APPLMNA
SCHEMBL5040961 0.69 HTR2C (0.47) ALDH1A1POLB
SCHEMBL3503786 0.68 APP (0.40) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL10704177 0.67 APP (0.60) APPCYP3A4CYP2C9AKR1C3AKR1C2
SCHEMBL21043202 0.67 F10 (0.33)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7772238-B2 Benzothiophene hydroxamic acid derivatives MERCK SHARP & DOHME CORP. (US) 2010-08-10 US disclosed
EP-1874295-A4 BENZOTHIOPHENE DERIVATIVES MERCK & CO INC (US) 2009-08-12 EP disclosed
US-20090082308-A1 Benzothiophene derivatives MERCK SHARP & DOHME LLC 2009-03-26 US disclosed
US-20090069391-A1 Benzothiophene hydroxamic acid derivatives MERCK SHARP & DOHME LLC 2009-03-12 US disclosed
EP-1874295-A1 BENZOTHIOPHENE DERIVATIVES Merck & Co., Inc. (US) 2008-01-09 EP disclosed
EP-1874755-A2 BENZOTHIOPHENE HYDROXAMIC ACID DERIVATIVES Merck & Co., Inc. (US) 2008-01-09 EP disclosed
WO-2006115835-A2 BENZOTHIOPHENE HYDROXAMIC ACID DERIVATIVES MERCK & CO., INC. (US) 2006-11-02 WO disclosed
WO-2006115845-A1 BENZOTHIOPHENE DERIVATIVES MERCK & CO., INC. (US) 2006-11-02 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-20090069391-A1 Benzothiophene hydroxamic acid derivatives BRDT, HDAC5, BRPF3 APP 2453/4885CYP3A4 3173/4885CYP2C9 3494/4885
US-20090082308-A1 Benzothiophene derivatives BRDT, HDAC5, BRPF3 APP 2353/4885CYP3A4 2669/4885CYP2C9 3325/4885

“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.