SCHEMBL2403608

SCHEMBL2403608

COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TP53 P04637 5/20 0.55
MAPT P10636 7/20 0.54
CHKA P35790 2/20 0.54
MEN1 O00255 1/20 0.54
ALDH1A1 P00352 1/20 0.54
KMT2A Q03164 1/20 0.54
LMNA P02545 2/20 0.53
FPR1 P21462 1/20 0.52
FPR2 P25090 1/20 0.52
THRB P10828 1/20 0.52
LDHA P00338 1/20 0.51
RXFP1 Q9HBX9 1/20 0.51
ALOX15 P16050 1/20 0.50
MAPK1 P28482 1/20 0.50
NPC1 O15118 1/20 0.49
TDP1 Q9NUW8 1/20 0.48

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
SCHEMBL2404836 0.91 CHKA (0.57) TP53MAPTCHKALMNAFPR1
SCHEMBL2404478 0.90 THRB (0.59) TP53MAPTCHKAMEN1ALDH1A1
SCHEMBL2534523 0.90 CHKA (0.68) TP53MAPTCHKAMEN1ALDH1A1
SCHEMBL2403804 0.89 TP53 (0.52) TP53MAPTALDH1A1LMNARXFP1
SCHEMBL2407603 0.89 CHKA (0.52) MAPTCHKAMEN1ALDH1A1KMT2A
SCHEMBL2402568 0.89 CHKA (0.56) TP53MAPTCHKAMEN1ALDH1A1
SCHEMBL2535251 0.89 CHKA (0.52) TP53MAPTCHKAMEN1ALDH1A1
SCHEMBL2406353 0.88 MAPT (0.56) TP53MAPTCHKAALDH1A1LMNA
SCHEMBL2405644 0.88 THRB (0.51) TP53MAPTCHKAMEN1ALDH1A1
SCHEMBL2405645 0.88 THRB (0.51) TP53MAPTCHKAMEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9381172-B2 Small molecule choline kinase inhibitors, screening assays, and methods for treatment of neoplastic disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2016-07-05 US disclosed
US-9381172-B2 Small molecule choline kinase inhibitors, screening assays, and methods for treatment of neoplastic disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2016-07-05 US disclosed
US-9381172-B2 Small molecule choline kinase inhibitors, screening assays, and methods for treatment of neoplastic disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2016-07-05 US disclosed
US-20130012557-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Treatment of Neoplastic Disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2013-01-10 US disclosed
US-20130012557-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Treatment of Neoplastic Disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2013-01-10 US disclosed
US-20130012557-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Treatment of Neoplastic Disorders UNIVERSITY OF LOUISVILLE RESEARCH FOUNDATION, INC. (US) 2013-01-10 US disclosed
US-20110212994-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Safe and Effective Treatment of Neoplastic Disorders CLEM BRIAN 2011-09-01 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 (2 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-20110212994-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Safe and Effective Treatment of Neoplastic Disorders CHKB, CHKA, CHAT TP53 743/4885MAPT 1255/4885CHKA 2/4885
US-20130012557-A1 Small Molecule Choline Kinase Inhibitors, Screening Assays, and Methods for Treatment of Neoplastic Disorders CHKB, CHKA, CHAT TP53 707/4885MAPT 1122/4885CHKA 2/4885

“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.