SCHEMBL3592777

SCHEMBL3592777

COc1ccc(-c2nnn(C)n2)cc1CO

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 1/20 0.50
MAPT P10636 3/20 0.48
ALDH1A1 P00352 4/20 0.46
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
HPGD P15428 2/20 0.46
KDM4E B2RXH2 2/20 0.46
HSD17B10 Q99714 1/20 0.46
POLB P06746 1/20 0.46
ACLY P53396 1/20 0.46
TRPV1 Q8NER1 1/20 0.45
ATM Q13315 1/20 0.44
LMNA P02545 4/20 0.44
TP53 P04637 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.42
USP2 O75604 1/20 0.42
GAA P10253 1/20 0.42
NPC1 O15118 1/20 0.41
NFKB1 P19838 1/20 0.41
RAB9A P51151 1/20 0.41

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
SCHEMBL3595986 0.86 TACR1 (0.50) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL13846196 0.84 MAPT (0.60) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL6609492 0.80 ACLY (0.49) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL8169729 0.78 ACLY (0.48) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL8211774 0.78 HRH4 (0.49) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL3582974 0.76 ACLY (0.49) MAPTALDH1A1MEN1KMT2AHPGD
SCHEMBL15652281 0.75 ALDH1A1 (0.56) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL8008329 0.75 TACR1 (0.42) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL5190700 0.75 ACLY (0.48) TACR1MAPTALDH1A1MEN1KMT2A
SCHEMBL8013904 0.75 TACR1 (0.42) TACR1MAPTALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 US disclosed
WO-2007121389-A2 4,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AS NK-I AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-10-25 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-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors SLC6A4, TPH1, SLC6A2 TACR1 19/4885MAPT 1212/4885ALDH1A1 972/4885
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS SLC6A4, TPH1, SLC6A2 TACR1 19/4885MAPT 1212/4885ALDH1A1 972/4885

“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.