Sugi Predict

Sugi Predict / Compounds / SCHEMBL5018422

SCHEMBL5018422

SCHEMBL5018422

CCOc1cc(NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)ccn1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CHRNB2 P17787 1/20 0.37
▸ CHRNB4 P30926 1/20 0.37
▸ CHRNA3 P32297 1/20 0.37
▸ CHRNA4 P43681 1/20 0.37
▸ CALCRL Q16602 1/20 0.36
▸ ROCK2 O75116 2/20 0.36
▸ ROCK1 Q13464 2/20 0.36
▸ CTSC P53634 1/20 0.36
▸ METAP2 P50579 1/20 0.36
▸ KLKB1 P03952 1/20 0.36
▸ MMP3 P08254 3/20 0.35
▸ MMP2 P08253 3/20 0.35
▸ LNPEP Q9UIQ6 3/20 0.35
▸ ERAP2 Q6P179 2/20 0.35
▸ MMP1 P03956 1/20 0.35
▸ MMP12 P39900 1/20 0.35
▸ MMP13 P45452 1/20 0.35
▸ ERAP1 Q9NZ08 1/20 0.34
▸ LTA4H P09960 1/20 0.34

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
SCHEMBL5018461 0.88 CHRNB2 (0.37) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
SCHEMBL5018535 0.87 MMP3 (0.39) CALCRLMMP3MMP2MMP1
SCHEMBL5018356 0.86 HDAC4 (0.47) CALCRLMETAP2MMP3MMP2MMP12
SCHEMBL5018174 0.85 METAP2 (0.49) METAP2LTA4H
SCHEMBL5018357 0.85 SMN1; SMN2 (0.39) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
SCHEMBL5018615 0.85 CHRNB2 (0.38) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
Hydrochloric Acid SCHEMBL2748269 0.84 CHRNB2 (0.37) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
SCHEMBL5018352 0.83 HDAC4 (0.42) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
SCHEMBL5018378 0.83 CALCRL (0.39) CHRNB2CHRNB4CHRNA3CHRNA4CALCRL
SCHEMBL5018205 0.82 KMT2A (0.46) ROCK2ROCK1KLKB1LTA4H

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 CHRNB2 4860/4885CHRNB4 4858/4885CHRNA3 4883/4885

“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.