SCHEMBL12417430

SCHEMBL12417430

C[C@@H](NCl)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.50
CYP1A2 P05177 2/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
PRCP P42785 1/20 0.46
ALDH1A1 P00352 2/20 0.46
MAPT P10636 1/20 0.46
HPGD P15428 1/20 0.46
ACACB O00763 1/20 0.45
ACACA Q13085 1/20 0.45
CHRNB2 P17787 1/20 0.43
CHRNA4 P43681 1/20 0.43
GRIA4 P48058 1/20 0.43
USP2 O75604 1/20 0.41

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
SCHEMBL3825477 0.85 CYP3A4 (0.50) CYP1A2CYP2C19MEN1KMT2AALDH1A1
SCHEMBL12445112 0.85 CYP3A4 (0.50) CYP1A2CYP2C19MEN1KMT2AALDH1A1
SCHEMBL12672378 0.85 CYP3A4 (0.50) CYP1A2CYP2C19MEN1KMT2AALDH1A1
SCHEMBL11296451 0.82 PTGS2 (0.50) PTGS2CYP1A2CYP2C9CYP2C19MEN1
SCHEMBL27629222 0.80 PTGS2 (0.48) PTGS2CYP1A2CYP2C9CYP2C19MEN1
SCHEMBL8750479 0.76 PTGS2 (0.54) PTGS2CYP1A2ALDH1A1CHRNB2CHRNA4
SCHEMBL11758612 0.76 GRIA4 (0.50) PTGS2CYP1A2CHRNB2CHRNA4GRIA4
SCHEMBL5464381 0.75 PTGS2 (0.58) PTGS2CYP1A2ALDH1A1CHRNB2CHRNA4
SCHEMBL20833031 0.75 PTGS2 (0.58) PTGS2CYP1A2MEN1KMT2AALDH1A1
SCHEMBL40528 0.75 PTGS2 (0.58) PTGS2CYP1A2MEN1KMT2AALDH1A1

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-7998961-B2 For treating conditions associated with UDP-3-O (R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase (LpxC) SCHERING CORPORATION (US) 2011-08-16 US disclosed
US-20080226618-A1 HYDANTOIN DERIVATIVES USEFUL AS ANTIBACTERIAL AGENTS SCHERING CORPORATION 2008-09-18 US 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-20080226618-A1 HYDANTOIN DERIVATIVES USEFUL AS ANTIBACTERIAL AGENTS LPXN, HAX1, LCT PTGS2 1396/4885CYP1A2 1753/4885CYP2C9 811/4885

“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.