SCHEMBL11970972

SCHEMBL11970972

CCC(C)(C)Cc1ccccc1Br

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RIPK1 Q13546 1/20 0.47
TSHR P16473 2/20 0.43
TAAR1 Q96RJ0 3/20 0.42
IDO1 P14902 2/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
NFKB1 P19838 1/20 0.40
CYP2C19 P33261 1/20 0.40
HSD17B10 Q99714 1/20 0.40
LMNA P02545 2/20 0.39
BLM P54132 1/20 0.39
CYP2A13 Q16696 1/20 0.38
PYCR1 P32322 1/20 0.37
GABRA1 P14867 1/20 0.37
GABRB2 P47870 1/20 0.37
NR3C1 P04150 1/20 0.35
ALDH1A1 P00352 1/20 0.34
BRS3 P32247 2/20 0.34
NR1I2 O75469 1/20 0.34
NMBR P28336 1/20 0.34

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
SCHEMBL31117942 0.82 TAAR1 (0.50) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL1691374 0.80 RIPK1 (0.47) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL28754249 0.80 TAAR1 (0.44) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL15638695 0.77 TAAR1 (0.50) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL30388724 0.77 RIPK1 (0.45) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL2401345 0.77 RIPK1 (0.45) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL18623577 0.77 TAAR1 (0.44) RIPK1TSHRTAAR1IDO1CYP1A2
SCHEMBL13509534 0.77 IDO1 (0.46) TAAR1IDO1CYP2A13PYCR1ALDH1A1
SCHEMBL20988671 0.75 RIPK1 (0.47) RIPK1TAAR1IDO1LMNACYP2A13
SCHEMBL10850944 0.75 HSPA5 (0.48) TSHRTAAR1IDO1CYP2D6GABRA1

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-20120196845-A1 QUINOLINONE-PYRAZOLONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS MERCK SHARP & DOHME LLC 2012-08-02 US disclosed
US-20100015093-A1 Methods and compositions of treating a flaviviridae family viral infection THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2010-01-21 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-20100015093-A1 Methods and compositions of treating a flaviviridae family viral infection EIF2AK2, NSUN3, NSUN2 RIPK1 3680/4885TSHR 4766/4885TAAR1 4755/4885
US-20120196845-A1 QUINOLINONE-PYRAZOLONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS CHRM1, OPRL1, CHRNA5 RIPK1 2500/4885TSHR 454/4885TAAR1 154/4885

“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.