SCHEMBL4123910

SCHEMBL4123910

COC(=O)C1CCCCC(Cc2ccccc2)(Cc2ccccc2)C1=O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ FKBP1A P62942 6/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ ALDH1A1 P00352 2/20 0.38
▸ MAPT P10636 2/20 0.38
▸ HPGD P15428 2/20 0.38
▸ CYP2C9 P11712 2/20 0.38
▸ CYP2C19 P33261 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.38
▸ HSD17B10 Q99714 1/20 0.38
▸ KDM4E B2RXH2 2/20 0.38
▸ EPHX1 P07099 1/20 0.37
▸ PDE4A P27815 1/20 0.37
▸ PDE4B Q07343 1/20 0.37
▸ PDE4C Q08493 1/20 0.37
▸ PDE4D Q08499 1/20 0.37
▸ CTSL P07711 1/20 0.37
▸ CTSB P07858 1/20 0.37
▸ CTSK P43235 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
SCHEMBL4124937 0.79 DNTT (0.35) FKBP1ASMN1; SMN2ALDH1A1MAPTCYP1A2
SCHEMBL3816903 0.74 SLC6A2 (0.39) ALDH1A1MAPTHPGDCYP2C9CYP2C19
SCHEMBL5254413 0.72 TSHR (0.34) FKBP1ASMN1; SMN2ALDH1A1MAPTCYP1A2
SCHEMBL5252554 0.72 HTT (0.44) CYP2C9CYP2C19CYP1A2TSHR
SCHEMBL3813382 0.71 KDM4E (0.37) SMN1; SMN2ALDH1A1MAPTCYP1A2TSHR
SCHEMBL4128790 0.71 CYP1A2 (0.36) SMN1; SMN2ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL22309984 0.70 CYP1A2 (0.35) SMN1; SMN2ALDH1A1MAPTCYP1A2NPSR1
SCHEMBL3339309 0.70 CYP1A2 (0.37) SMN1; SMN2ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL2070172 0.69 FKBP1A (0.54) FKBP1ASMN1; SMN2ALDH1A1MAPTHPGD
SCHEMBL4248023 0.69 KMT2A (0.39) ALDH1A1CYP2C9CYP2C19NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8436005-B2 Macrocyclic pyrimidine derivatives ABBOTT LABORATORIES (US) 2013-05-07 — — US disclosed
WO-2009123967-A1 5,6,7,8-TETRAHYDROQUINAZOLIN-2-AMINE DERIVATIVES AND RELATED COMPOUNDS AS HISTAMINE H4 RECEPTOR MODULATORS FOR THE TREATMENT OF ASTHMA ABBOTT LABORATORIES (US) 2009-10-08 — — WO disclosed
US-20090253678-A1 MACROCYCLIC PYRIMIDINE DERIVATIVES ABBOTT LABORATORIES (US) 2009-10-08 — — 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 (1 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-20090253678-A1 MACROCYCLIC PYRIMIDINE DERIVATIVES DPYD, TYMS, TYMP FKBP1A 2170/4885SMN1; SMN2 525/4885ALDH1A1 1436/4885

“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.

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