SCHEMBL17501902

SCHEMBL17501902

NCCCCCCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
MAOA P21397 1/20 0.42
ESR1 P03372 2/20 0.39
ESR2 Q92731 2/20 0.39
HRH1 P35367 2/20 0.36
HTR2A P28223 1/20 0.36
KIF11 P52732 1/20 0.35
MAPT P10636 1/20 0.33
GRIN2D O15399 1/20 0.33
GRIN3B O60391 1/20 0.33
GRIA1 P42261 1/20 0.33
GRIA2 P42262 1/20 0.33
GRIA3 P42263 1/20 0.33
GRIA4 P48058 1/20 0.33
GRIN1 Q05586 1/20 0.33
GRIN2A Q12879 1/20 0.33
GRIN2B Q13224 1/20 0.33
GRIN2C Q14957 1/20 0.33
GRIN3A Q8TCU5 1/20 0.33

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
SCHEMBL14992059 1.00 CYP3A4 (0.48) CYP3A4TDP1MAOAESR1ESR2
SCHEMBL18729718 1.00 CYP3A4 (0.48) CYP3A4TDP1MAOAESR1ESR2
SCHEMBL20705055 0.92 TDP1 (0.52) CYP3A4TDP1MAOAESR1ESR2
SCHEMBL18115142 0.89 TDP1 (0.60) CYP3A4TDP1ESR1ESR2MAPT
SCHEMBL5453551 0.87 TDP1 (0.63) CYP3A4TDP1ESR1ESR2MAPT
Bromoethanamine SCHEMBL110254 0.85 TDP1 (0.60) CYP3A4TDP1MAOAESR1ESR2
SCHEMBL28263824 0.83 CYP3A4 (0.63) CYP3A4TDP1MAOAESR1ESR2
SCHEMBL319391 0.83 TDP1 (0.63) CYP3A4TDP1ESR1ESR2
SCHEMBL7857041 0.80 CYP3A4 (0.48) CYP3A4TDP1ESR1ESR2
SCHEMBL9169189 0.80 CYP3A4 (0.48) CYP3A4TDP1ESR1ESR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11274114-B2 Modified mito-metformin compounds and methods of synthesis and use thereof THE MEDICAL COLLEGE OF WISCONSIN, INC. (US) 2022-03-15 US disclosed
US-10576093-B2 Neuroprotection by mitochondria-targeted metformin IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2020-03-03 US disclosed
EP-3558282-A1 SYNERGISTIC INIHIBITION OF TUMOR CELL PROLIFERATION INDUCED BY COMBINED TREATMENT OF METFORMIN COMPOUNDS AND IRON CHELATORS The Medical College of Wisconsin, Inc. (US) 2019-10-30 EP disclosed
EP-3179994-B1 MODIFIED MITO-METFORMIN COMPOUNDS AND METHODS OF SYNTHESIS AND USE THEREOF MEDICAL COLLEGE WISCONSIN INC (US) 2019-04-24 EP disclosed
US-20190091245-A1 Neuroprotection by mitochondria-targeted metformin NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2019-03-28 US disclosed
WO-2018119207-A1 SYNERGISTIC INIHIBITION OF TUMOR CELL PROLIFERATION INDUCED BY COMBINED TREATMENT OF METFORMIN COMPOUNDS AND IRON CHELATORS THE MEDICAL COLLEGE OF WISCONSIN, INC. (US) 2018-06-28 WO disclosed
US-9956233-B2 Neuroprotection by mitochondria-targeted metformin IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2018-05-01 US disclosed
US-20170275313-A1 MODIFIED MITO-METFORMIN COMPOUNDS AND METHODS OF SYNTHESIS AND USE THEREOF THE MEDICAL COLLEGE OF WISCONSIN, INC. 2017-09-28 US disclosed
EP-3179994-A1 MODIFIED MITO-METFORMIN COMPOUNDS AND METHODS OF SYNTHESIS AND USE THEREOF The Medical College of Wisconsin, Inc. (US) 2017-06-21 EP disclosed
US-20170106006-A1 Neuroprotection by Mitochondria-Targeted Metformin AIX-MARSEILLE UNIVERSITE (FR) 2017-04-20 US disclosed
WO-2016025725-A1 MODIFIED MITO-METFORMIN COMPOUNDS AND METHODS OF SYNTHESIS AND USE THEREOF THE MEDICAL COLLEGE OF WISCONSIN, INC. (US) 2016-02-18 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 (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-11274114-B2 Modified mito-metformin compounds and methods of synthesis and use thereof TFAM, MFN2, MT-ND5 CYP3A4 345/4885TDP1 1595/4885MAOA 1293/4885
US-20170275313-A1 MODIFIED MITO-METFORMIN COMPOUNDS AND METHODS OF SYNTHESIS AND USE THEREOF TFAM, MFN2, MT-ND5 CYP3A4 345/4885TDP1 1595/4885MAOA 1293/4885
US-20170106006-A1 Neuroprotection by Mitochondria-Targeted Metformin NLN, MFN2, TFAM CYP3A4 3967/4885TDP1 506/4885MAOA 970/4885
US-10576093-B2 Neuroprotection by mitochondria-targeted metformin NLN, MFN2, TFAM CYP3A4 3967/4885TDP1 506/4885MAOA 970/4885
US-20190091245-A1 Neuroprotection by mitochondria-targeted metformin NLN, MFN2, TFAM CYP3A4 3967/4885TDP1 506/4885MAOA 970/4885

“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.