SCHEMBL13624853

SCHEMBL13624853

COc1cccc(CCC(=O)N2CCNCC2)c1

nearest known ligand 0.61

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.61
TPSAB1 Q15661 1/20 0.59
TPSD1 Q9BZJ3 1/20 0.59
TPSG1 Q9NRR2 1/20 0.59
TMEM97 Q5BJF2 1/20 0.55
FKBP1A P62942 1/20 0.51
KDM4E B2RXH2 2/20 0.51
ALDH1A1 P00352 2/20 0.51
CASP3 P42574 1/20 0.51
CASP7 P55210 1/20 0.51
MEN1 O00255 1/20 0.51
KMT2A Q03164 1/20 0.51
PARP1 P09874 1/20 0.50
MAPT P10636 1/20 0.50
MC4R P32245 1/20 0.49
SLC6A2 P23975 1/20 0.49
SLC6A4 P31645 1/20 0.49
HRH3 Q9Y5N1 1/20 0.49

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
SCHEMBL22813680 0.88 SIGMAR1 (0.62) SIGMAR1FKBP1AKDM4EALDH1A1CASP3
SCHEMBL8326447 0.86 SIGMAR1 (0.66) SIGMAR1TPSAB1TPSD1TPSG1FKBP1A
SCHEMBL8324239 0.85 FKBP1A (0.72) SIGMAR1FKBP1AKDM4EALDH1A1CASP3
SCHEMBL14218060 0.84 SIGMAR1 (0.67) SIGMAR1TPSAB1TPSD1TPSG1KDM4E
SCHEMBL29610689 0.81 ALDH1A1 (0.61) SIGMAR1TMEM97KDM4EALDH1A1
SCHEMBL23009037 0.80 ME2 (0.68) SIGMAR1KDM4EMEN1KMT2AMAPT
SCHEMBL4377878 0.80 SIGMAR1 (0.61) SIGMAR1TPSAB1TPSD1TPSG1FKBP1A
SCHEMBL4378416 0.80 ALDH1A1 (0.73) SIGMAR1TPSAB1TPSD1TPSG1KDM4E
SCHEMBL2835539 0.80 KMT2A (0.60) SIGMAR1TPSAB1TPSD1TPSG1KDM4E
SCHEMBL4680825 0.80 MMP1 (0.51) SIGMAR1TMEM97KDM4EALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090291924-A1 Drug design for tubulin inhibitors, compositions, and methods of treatment thereof BIPAR SCIENCES, INC. (US) 2009-11-26 US disclosed
US-20090291924-A1 Drug design for tubulin inhibitors, compositions, and methods of treatment thereof BIPAR SCIENCES, INC. (US) 2009-11-26 US disclosed
US-7538252-B2 Drug design for tubulin inhibitors, compositions, and methods of treatment thereof BIPAR SCIENCES, INC. (US) 2009-05-26 US disclosed
US-7538252-B2 Drug design for tubulin inhibitors, compositions, and methods of treatment thereof BIPAR SCIENCES, INC. (US) 2009-05-26 US disclosed
US-20080076737-A1 DRUG DESIGN FOR TUBULIN INHIBITORS, COMPOSITIONS, AND METHODS OF TREATMENT THEREOF BIPAR SCIENCES, INC. (US) 2008-03-27 US disclosed
US-20080076737-A1 DRUG DESIGN FOR TUBULIN INHIBITORS, COMPOSITIONS, AND METHODS OF TREATMENT THEREOF BIPAR SCIENCES, INC. (US) 2008-03-27 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-20090291924-A1 Drug design for tubulin inhibitors, compositions, and methods of treatment thereof TUBB, TUBA1C, TUBB1 SIGMAR1 3432/4885TPSAB1 1530/4885TPSD1 2720/4885
US-20080076737-A1 DRUG DESIGN FOR TUBULIN INHIBITORS, COMPOSITIONS, AND METHODS OF TREATMENT THEREOF TUBB, TUBA1C, TUBB1 SIGMAR1 3432/4885TPSAB1 1530/4885TPSD1 2720/4885

“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.