SCHEMBL4909516

SCHEMBL4909516

COc1cc(-c2ccc(C(=O)N3CC[C@H](C)Nc4ccccc43)cc2OCc2ccccc2)ccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 3/20 0.49
CHEK1 O14757 4/20 0.40
PDCD1 Q15116 5/20 0.39
CD274 Q9NZQ7 5/20 0.39
ROCK2 O75116 2/20 0.39
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
MAPT P10636 1/20 0.38
NPBWR1 P48145 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
MCHR1 Q99705 1/20 0.37
MYC P01106 1/20 0.37
MAX P61244 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
GYS1 P13807 1/20 0.36

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
SCHEMBL4902359 0.91 ABCB1 (0.42) ABCB1PDCD1CD274MEN1KMT2A
SCHEMBL5242709 0.88 ROCK2 (0.41) ABCB1CHEK1PDCD1CD274ROCK2
SCHEMBL4912515 0.83 BRD4 (0.38) PDCD1CD274ROCK2
SCHEMBL4910570 0.82 ROCK2 (0.47) PDCD1CD274ROCK2MAPT
SCHEMBL4911132 0.82 FEN1 (0.41) PDCD1CD274ROCK2GYS1
SCHEMBL4904676 0.81 MAPK14 (0.41) PDCD1CD274ROCK2GYS1
SCHEMBL4911644 0.81 MAPK14 (0.41) PDCD1CD274ROCK2GYS1
SCHEMBL5242475 0.81 AKR1C3 (0.46) ABCB1PDCD1CD274ROCK2MAPT
SCHEMBL4910534 0.80 EGFR (0.41) PDCD1CD274ROCK2
SCHEMBL4910198 0.79 ALDH1A1 (0.44) PDCD1CD274MEN1KMT2AMAPT

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-20080076760-A1 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION WAKAMOTO PHARMACEUTICAL CO., LTD (JP) 2008-03-27 US disclosed
EP-1820799-A1 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION Wakamoto Pharmaceutical Co., Ltd. (JP) 2007-08-22 EP 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-20080076760-A1 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION GABRA5, GABRA1, GABRB1 ABCB1 667/4885CHEK1 4840/4885PDCD1 3023/4885

“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.