SCHEMBL4745161

SCHEMBL4745161

O=C(NNc1ccccc1)c1ccc(CN(CCCNc2ncccn2)Cc2ccccc2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.44
HPGD P15428 1/20 0.43
HDAC1 Q13547 8/20 0.41
HDAC6 Q9UBN7 4/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
HDAC2 Q92769 5/20 0.40
TMEM97 Q5BJF2 5/20 0.40
SIGMAR1 Q99720 5/20 0.40
HDAC3 O15379 4/20 0.39
HDAC8 Q9BY41 3/20 0.39
NCOR2 Q9Y618 1/20 0.39
HDAC4 P56524 2/20 0.39
HDAC7 Q8WUI4 2/20 0.39
HDAC9 Q9UKV0 2/20 0.39
HDAC5 Q9UQL6 2/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39

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
SCHEMBL4748582 0.81 PTGS2 (0.51) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL14005302 0.80 PTGS2 (0.50) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL4744997 0.80 ACHE (0.51) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL14004928 0.79 PTGS2 (0.49) PTGS2HPGDHDAC1HDAC6KDM4E
SCHEMBL14005295 0.76 HDAC1 (0.46) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL4748136 0.75 CXCR4 (0.42) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL4896588 0.74 MAOB (0.58) ALDH1A1
SCHEMBL14004929 0.74 ESR1 (0.51) PTGS2HDAC1HDAC6KDM4EALDH1A1
SCHEMBL14005301 0.74 MAOB (0.58) ALDH1A1
SCHEMBL22771290 0.73 HPGD (0.55) HPGDALDH1A1ACKR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080293711-A1 Chemokine receptor modulators METASTATIX, INC. 2008-11-27 US disclosed
US-20080293711-A1 Chemokine receptor modulators METASTATIX, INC. 2008-11-27 US disclosed
US-20080293711-A1 Chemokine receptor modulators METASTATIX, INC. 2008-11-27 US disclosed
WO-2008112156-A1 CHEMOKINE RECEPTOR MODULATORS ALTIRIS THERAPEUTICS (US) 2008-09-18 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-20080293711-A1 Chemokine receptor modulators CCR5, CCL2, CXCR4 PTGS2 604/4885HPGD 247/4885HDAC1 803/4885

“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.