SCHEMBL5100533

SCHEMBL5100533

O=C(NCc1ncc(-c2ccccc2)s1)[C@@H]1CCCN1

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 5/20 0.53
HTR2B P41595 3/20 0.53
ERCC5 P28715 1/20 0.47
FEN1 P39748 1/20 0.47
HDAC1 Q13547 3/20 0.46
SLC8A1 P32418 1/20 0.45
KDM4E B2RXH2 1/20 0.44
CTSC P53634 2/20 0.44
GID4 Q8IVV7 1/20 0.43
MKNK1 Q9BUB5 1/20 0.42
TERT O14746 1/20 0.40
HDAC3 O15379 1/20 0.40
HDAC2 Q92769 1/20 0.40

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
SCHEMBL5097607 0.79 HTR2C (0.49) HTR2CHTR2BHDAC1KDM4EGID4
SCHEMBL1749514 0.77 HTR2C (0.73) HTR2CHTR2BHDAC1KDM4ECTSC
SCHEMBL1789145 0.76 HTR2C (0.77) HTR2CHTR2BHDAC1KDM4ECTSC
SCHEMBL5154669 0.76 HTR2C (0.77) HTR2CHTR2BHDAC1KDM4ECTSC
SCHEMBL7874030 0.76 HTR2C (0.77) HTR2CHTR2BHDAC1KDM4ECTSC
SCHEMBL5106986 0.76 HTR2C (0.54) HTR2CHTR2BHDAC1KDM4E
SCHEMBL5093610 0.76 HTR2C (0.54) HTR2CHTR2BHDAC1KDM4E
SCHEMBL5100538 0.75 LOXL2 (0.41) ERCC5FEN1
Hydrochloric Acid SCHEMBL7607289 0.75 HTR2C (0.75) HTR2CHTR2BHDAC1KDM4ECTSC
Hydrochloric Acid SCHEMBL18337901 0.75 HTR2C (0.75) HTR2CHTR2BHDAC1KDM4ECTSC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7417062-B2 e.g. N (S)-(1-Cyclohexylmethyl-pyrrolidine-2-ylmethyl)-3,4-dimethoxy-N-naphthalen-2-ylmethyl-benzamide; inhibit the binding of the SDF-1 (CXCL12) chemokine or I-TAC (CXCL11) to the chemokine receptor CCXCKR2; anticarcinogenic agent; breast, lymph nodes, bone marrow, and lungs cancer CHEMOCENTRYX, INC. (US) 2008-08-26 US disclosed
WO-2006038989-A1 SUBSTITUTED ARYLAMIDES CHEMOCENTRYX, INC. (US) 2006-04-13 WO disclosed
US-20060074071-A1 Substituted arylamides CHEMOCENTRYX, INC. (US) 2006-04-06 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-20060074071-A1 Substituted arylamides AADAC, BRDT, BRPF3 HTR2C 318/4885HTR2B 285/4885ERCC5 1275/4885

“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.