SCHEMBL21100044

SCHEMBL21100044

CC(C)C(=O)Cc1ccccc1CC(=O)C(C)C

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.52
AKR1B1 P15121 2/20 0.43
TSHR P16473 3/20 0.41
L3MBTL1 Q9Y468 1/20 0.39
GABRA1 P14867 2/20 0.38
GABRB2 P47870 2/20 0.38
ALDH1A1 P00352 2/20 0.38
KDM4E B2RXH2 1/20 0.38
GAA P10253 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
CTBP2 P56545 1/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
CES2 O00748 1/20 0.37
CES1 P23141 1/20 0.37

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
SCHEMBL10137788 0.91 AKR1B1 (0.57) CYP1A2AKR1B1KDM4ETDP1
SCHEMBL21100153 0.91 L3MBTL1 (0.47) CYP1A2AKR1B1TSHRL3MBTL1ALDH1A1
SCHEMBL17058915 0.89 CYP1A2 (0.45) CYP1A2AKR1B1TSHRL3MBTL1KDM4E
SCHEMBL12158563 0.87 CTBP2 (0.53) CYP1A2ALDH1A1KDM4EGAACTBP2
SCHEMBL8088739 0.87 AKR1B1 (0.63) CYP1A2AKR1B1TSHRGABRA1GABRB2
SCHEMBL888636 0.86 CYP1A2 (0.42) CYP1A2TSHRALDH1A1
SCHEMBL26710859 0.86 CYP1A2 (0.42) CYP1A2TSHRL3MBTL1ALDH1A1MEN1
SCHEMBL24309293 0.85 CYP1A2 (0.45) CYP1A2TSHRALDH1A1KMT2A
SCHEMBL9911546 0.85 CTBP2 (0.51) CYP1A2ALDH1A1CTBP2KMT2A
SCHEMBL24260607 0.85 CYP1A2 (0.45) CYP1A2AKR1B1TSHRALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10689430-B2 Insulin receptor partial agonists MERCK SHARP & DOHME CORP. (US) 2020-06-23 US disclosed
US-20190177393-A1 INSULIN RECEPTOR PARTIAL AGONISTS MERCK SHARP & DOHME CORP. (US) 2019-06-13 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-20190177393-A1 INSULIN RECEPTOR PARTIAL AGONISTS INSR, GPR119, IRS1 CYP1A2 3000/4885AKR1B1 1623/4885TSHR 27/4885
US-10689430-B2 Insulin receptor partial agonists INSR, GPR119, IRS1 CYP1A2 3000/4885AKR1B1 1623/4885TSHR 27/4885

“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.