SCHEMBL5018450

SCHEMBL5018450

NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)c(C(F)(F)F)c1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 3/20 0.43
S1PR4 O95977 1/20 0.38
S1PR3 Q99500 1/20 0.38
S1PR5 Q9H228 1/20 0.38
CALCRL Q16602 1/20 0.36
ROCK2 O75116 2/20 0.36
ROCK1 Q13464 2/20 0.36
MMP7 P09237 1/20 0.35
UBE2M P61081 1/20 0.35
DCUN1D1 Q96GG9 1/20 0.35
EPHX2 P34913 2/20 0.35
AAK1 Q2M2I8 1/20 0.34
FPR2 P25090 1/20 0.34
MAPT P10636 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
SCHEMBL5018479 0.94 ROCK2 (0.38) S1PR1CALCRLROCK2ROCK1EPHX2
SCHEMBL5018420 0.92 S1PR2 (0.37) S1PR1S1PR3CALCRLROCK2MMP7
SCHEMBL5018344 0.89 MEN1 (0.39) S1PR1CALCRLROCK2ROCK1MAPT
SCHEMBL5018534 0.88 FPR2 (0.46) S1PR1FPR2MAPTLTA4H
SCHEMBL5018354 0.88 CASR (0.44) CALCRLUBE2MDCUN1D1MAPT
SCHEMBL5018382 0.86 UBE2M (0.37) UBE2MDCUN1D1EPHX2
SCHEMBL5018189 0.85 PSMB5 (0.46) MAPT
SCHEMBL5018471 0.84 LTA4H (0.41) S1PR1CALCRLFPR2LTA4H
SCHEMBL5018387 0.83 LTA4H (0.45) S1PR1MAPTLTA4H
SCHEMBL5018489 0.83 CARM1 (0.41)

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 3764/4885S1PR4 3854/4885S1PR3 4129/4885

“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.