SCHEMBL20164004

SCHEMBL20164004

CC(C)(C)[C@]1(c2cccnc2)CCCCN1C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.43
LMNA P02545 2/20 0.43
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
CNR2 P34972 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38
P2RX7 Q99572 1/20 0.38
PKM P14618 1/20 0.37
POLB P06746 1/20 0.37
EPHX1 P07099 1/20 0.36
EPHX2 P34913 1/20 0.36
CYP2D6 P10635 1/20 0.36
HPGD P15428 1/20 0.36
HCAR2 Q8TDS4 1/20 0.36
VNN1 O95497 1/20 0.36
KDM4E B2RXH2 1/20 0.36
BLM P54132 1/20 0.36

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
SCHEMBL20164006 1.00 ALDH1A1 (0.43) ALDH1A1LMNAMEN1KMT2ACNR2
SCHEMBL25418133 0.84 VNN1 (0.36) VNN1
SCHEMBL31663374 0.76 MEN1 (0.41) ALDH1A1LMNAMEN1KMT2ACNR2
SCHEMBL5527373 0.74 OPRD1 (0.46) CYP2D6
SCHEMBL22688968 0.73 OPRM1 (0.38) ALDH1A1HPGD
SCHEMBL25419787 0.73 ALDH1A1 (0.48) ALDH1A1LMNAMEN1KMT2ACNR2
SCHEMBL21619228 0.72 HSD11B1 (0.39) KMT2ASMN1; SMN2
SCHEMBL7984936 0.71 EPHX1 (0.39) ALDH1A1LMNAMEN1KMT2ASMN1; SMN2
SCHEMBL23247584 0.71 JAK3 (0.35)
SCHEMBL23247492 0.69 HCRTR1 (0.31)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11452293-B2 (S)-5-ethynyl-anabasine, derivatives thereof, and related compositions and methods of making and using IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2022-09-27 US disclosed
US-20200236936-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. 2020-07-30 US disclosed
US-10667515-B2 (S)-5-ethynyl-anabasine, derivatives thereof, and related compositions and methods of making and using IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2020-06-02 US disclosed
US-20190200611-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. 2019-07-04 US disclosed
US-20180139961-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. 2018-05-24 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 (5 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-10667515-B2 (S)-5-ethynyl-anabasine, derivatives thereof, and related compositions and methods of making and using AAAS, NANS, CIAPIN1 ALDH1A1 2014/4885LMNA 1322/4885MEN1 2220/4885
US-20190200611-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING AAAS, NANS, CIAPIN1 ALDH1A1 2014/4885LMNA 1322/4885MEN1 2220/4885
US-20200236936-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING AAAS, NANS, CIAPIN1 ALDH1A1 2014/4885LMNA 1322/4885MEN1 2220/4885
US-11452293-B2 (S)-5-ethynyl-anabasine, derivatives thereof, and related compositions and methods of making and using AAAS, NANS, CIAPIN1 ALDH1A1 2014/4885LMNA 1322/4885MEN1 2220/4885
US-20180139961-A1 (S)-5-ETHYNYL-ANABASINE, DERIVATIVES THEREOF, AND RELATED COMPOSITIONS AND METHODS OF MAKING AND USING AAAS, NANS, CIAPIN1 ALDH1A1 2014/4885LMNA 1322/4885MEN1 2220/4885

“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.