SCHEMBL5018552

SCHEMBL5018552

NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 4/20 0.42
FFAR1 O14842 2/20 0.41
XIAP P98170 1/20 0.40
PNLIP P16233 3/20 0.40
SLC1A3 P43003 1/20 0.39
SLC1A2 P43004 1/20 0.39
SLC1A1 P43005 1/20 0.39
POLB P06746 1/20 0.38
HTT P42858 1/20 0.38
MEN1 O00255 1/20 0.38
LMNA P02545 1/20 0.38
MAPT P10636 1/20 0.38
KMT2A Q03164 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
CALCRL Q16602 1/20 0.38
LTA4H P09960 3/20 0.38
PSMB5 P28074 1/20 0.37

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
SCHEMBL5018315 0.92 XIAP (0.49) S1PR1XIAPSLC1A3SLC1A2SLC1A1
SCHEMBL5019100 0.91 S1PR1 (0.44) S1PR1LTA4H
SCHEMBL5018318 0.89 S1PR1 (0.46) S1PR1MAPTLTA4H
SCHEMBL5018358 0.88 CHRM1 (0.39) FFAR1MEN1LMNAMAPTKMT2A
SCHEMBL5018151 0.85 LMNA (0.47) POLBMEN1LMNAMAPTKMT2A
SCHEMBL5018420 0.83 S1PR2 (0.37) S1PR1PNLIPHTTMEN1LMNA
SCHEMBL5018305 0.83 FPR2 (0.44) HTTMEN1KMT2ACALCRLPSMB5
SCHEMBL5018174 0.83 METAP2 (0.49) S1PR1LMNAMAPTKMT2ALTA4H
SCHEMBL5018621 0.82 LTA4H (0.42) S1PR1HTTLMNAKMT2ACALCRL
SCHEMBL5018237 0.82 LTA4H (0.42) S1PR1MEN1LMNAMAPTKMT2A

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 S1PR1 3764/4885FFAR1 4067/4885XIAP 1156/4885

“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.