SCHEMBL3228913

SCHEMBL3228913

COc1ccc2ccc(Br)c(C(C)C(=O)O)c2n1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 13/20 0.40
MTNR1B P49286 13/20 0.40
PTGS2 P35354 3/20 0.39
AKR1C3 P42330 3/20 0.39
AKR1C2 P52895 3/20 0.39
PTGS1 P23219 2/20 0.39
CDC42 P60953 1/20 0.39
RAC1 P63000 1/20 0.39
CYP1A2 P05177 1/20 0.39
TSHR P16473 1/20 0.39
SLC22A6 Q4U2R8 1/20 0.39
POLB P06746 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
HTR2C P28335 3/20 0.38
NNMT P40261 1/20 0.35

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
SCHEMBL3229950 0.83 PTGS2 (0.40) MTNR1AMTNR1BPTGS2AKR1C3AKR1C2
SCHEMBL1723874 0.78 MTNR1A (0.36) MTNR1AMTNR1BTSHRPOLBTDP1
SCHEMBL3149015 0.75 MTNR1A (0.41) MTNR1AMTNR1BPTGS2AKR1C3AKR1C2
SCHEMBL3400408 0.72 POLB (0.40) MTNR1AMTNR1BPTGS2POLBTDP1
SCHEMBL1712054 0.72 MTNR1A (0.38) MTNR1AMTNR1BHTR2C
SCHEMBL1712055 0.72 MTNR1A (0.40) MTNR1AMTNR1BHTR2C
SCHEMBL1712179 0.71 MTNR1A (0.39) MTNR1AMTNR1BPTGS2POLBTDP1
SCHEMBL4430363 0.71 MTNR1A (0.42) MTNR1AMTNR1BPOLBTDP1HTR2C
SCHEMBL3220236 0.70 POLB (0.38) MTNR1AMTNR1BPTGS2POLBTDP1
SCHEMBL1712093 0.70 MTNR1A (0.31) MTNR1AMTNR1B

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-20100048544-A1 PYRROLO (3, 2, 1-IJ) QUINOLINE-4-ONE-DERIVATIVES FOR TREATING TUBERCULOSIS GLAXO GROUP LIMITED (GB) 2010-02-25 US disclosed
US-20080221110-A1 Compounds GLAXO GROUP LIMITED (GB) 2008-09-11 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-20080221110-A1 Compounds NRDC, NISCH, MRPL21 MTNR1A 3542/4885MTNR1B 3214/4885PTGS2 1492/4885
US-20100048544-A1 PYRROLO (3, 2, 1-IJ) QUINOLINE-4-ONE-DERIVATIVES FOR TREATING TUBERCULOSIS NQO2, MT-ND1, SDHB MTNR1A 1695/4885MTNR1B 1409/4885PTGS2 213/4885

“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.