SCHEMBL5018355

SCHEMBL5018355

COc1c(C)cc(NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc1C

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
METAP2 P50579 2/20 0.40
LNPEP Q9UIQ6 4/20 0.38
MMP3 P08254 3/20 0.38
MMP2 P08253 3/20 0.38
ERAP2 Q6P179 2/20 0.38
MMP1 P03956 2/20 0.38
MMP12 P39900 1/20 0.38
MMP13 P45452 1/20 0.38
CALCRL Q16602 1/20 0.38
ROCK2 O75116 2/20 0.38
ROCK1 Q13464 2/20 0.38
ERAP1 Q9NZ08 1/20 0.37
MMP8 P22894 1/20 0.36
CHRNB2 P17787 1/20 0.36
CHRNB4 P30926 1/20 0.36
CHRNA3 P32297 1/20 0.36
CHRNA4 P43681 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
SCHEMBL5018184 0.91 METAP2 (0.47) METAP2LNPEPERAP2ROCK2ROCK1
SCHEMBL5018143 0.88 MMP2 (0.44) MMP3MMP2MMP1MMP12MMP13
Hydrochloric Acid SCHEMBL2748013 0.87 MMP2 (0.44) MMP3MMP2MMP1MMP12MMP13
SCHEMBL5019418 0.86 CALCRL (0.39) LNPEPMMP3MMP2ERAP2MMP1
SCHEMBL5018378 0.86 CALCRL (0.39) METAP2LNPEPMMP3MMP2ERAP2
SCHEMBL13991940 0.86 CALCRL (0.43) MMP3MMP2MMP1MMP12MMP13
SCHEMBL5018357 0.85 SMN1; SMN2 (0.39) METAP2MMP2MMP1MMP12MMP13
SCHEMBL5018149 0.85 PLAU (0.48) METAP2MMP3MMP2MMP1MMP12
SCHEMBL5018615 0.85 CHRNB2 (0.38) METAP2LNPEPMMP3MMP2ERAP2
SCHEMBL5018553 0.85 LMNA (0.41) LNPEPMMP3MMP2MMP1MMP12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
WO-2010054102-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-05-14 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 (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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 METAP2 1824/4885LNPEP 541/4885MMP3 1583/4885

“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.