SCHEMBL19251069

SCHEMBL19251069

CCCc1cc(N)cc(CC(C)C)c1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 2/20 0.32
GABRB2 P47870 2/20 0.32
CTSS P25774 1/20 0.32
CTSK P43235 1/20 0.32
NOS3 P29474 1/20 0.32
NOS1 P29475 1/20 0.32
NOS2 P35228 1/20 0.32
NPC1 O15118 1/20 0.31
MAPT P10636 1/20 0.31
RAB9A P51151 1/20 0.31
GFER P55789 1/20 0.31
EPHX1 P07099 1/20 0.31
CNR1 P21554 1/20 0.31
CNR2 P34972 1/20 0.31
XDH P47989 1/20 0.30
OPRM1 P35372 1/20 0.30

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
SCHEMBL17916301 0.87 GABRA1 (0.39) GABRA1GABRB2NOS3NOS1NOS2
SCHEMBL4575378 0.85 CNR1 (0.38) GABRA1GABRB2NOS3NOS1NOS2
SCHEMBL21779670 0.83 GABRA1 (0.34) GABRA1GABRB2NOS3NOS1NOS2
SCHEMBL10492672 0.80 CNR1 (0.38) GABRA1GABRB2NOS3NOS1NOS2
SCHEMBL5164118 0.80 PTGS2 (0.48) GABRA1GABRB2NPC1RAB9ACNR1
SCHEMBL16955099 0.80 OPRM1 (0.33) GABRA1GABRB2CTSSCTSKCNR1
SCHEMBL18949819 0.78 GABRA1 (0.33) GABRA1GABRB2NOS3NOS1NOS2
SCHEMBL16958115 0.77 GABRA1 (0.34) GABRA1GABRB2CTSSCTSKCNR1
SCHEMBL16958684 0.76 GABRA1 (0.33) GABRA1GABRB2CTSSCTSKNPC1
SCHEMBL16958637 0.76 CTSS (0.33) GABRA1GABRB2CTSSCTSKOPRM1

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
EP-3245213-B1 BENZODIAZEPINE DIMERS, CONJUGATES THEREOF, AND METHODS OF MAKING AND USING BRISTOL MYERS SQUIBB CO (US) 2020-03-04 EP disclosed
US-20180079781-A1 BENZODIAZEPINE DIMERS, CONJUGATES THEREOF, AND METHODS OF MAKING AND USING BRISTOL-MYERS SQUIBB COMPANY 2018-03-22 US disclosed
US-20170233436-A1 BENZODIAZEPINE DIMERS, CONJUGATES THEREOF, AND METHODS OF MAKING AND USING BRISTOL-MYERS SQUIBB COMPANY 2017-08-17 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-20170233436-A1 BENZODIAZEPINE DIMERS, CONJUGATES THEREOF, AND METHODS OF MAKING AND USING GABRA1, GABRA3, GABRA2 GABRA1 1/4885GABRB2 12/4885CTSS 4381/4885
US-20180079781-A1 BENZODIAZEPINE DIMERS, CONJUGATES THEREOF, AND METHODS OF MAKING AND USING GABRA1, GABRA3, GABRA2 GABRA1 1/4885GABRB2 12/4885CTSS 4381/4885

“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.