SCHEMBL16396996

SCHEMBL16396996

Cc1cccc(CC(=O)OC(C)(C)C)c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.49
TDP1 Q9NUW8 2/20 0.49
TSHR P16473 1/20 0.44
HPGD P15428 3/20 0.44
POLB P06746 2/20 0.43
BMP1 P13497 2/20 0.41
MTNR1A P48039 2/20 0.40
MTNR1B P49286 2/20 0.40
MAPT P10636 2/20 0.40
NR1D1 P20393 1/20 0.40
MEN1 O00255 4/20 0.39
KMT2A Q03164 4/20 0.39
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 3/20 0.39
RAB9A P51151 2/20 0.39
NPC1 O15118 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.37
KAT2B Q92831 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
SCHEMBL29805599 0.85 ALDH1A1 (0.43) ALDH1A1MTNR1AMTNR1BMAPTNR1D1
SCHEMBL16397045 0.85 MTNR1A (0.43) MTNR1AMTNR1BMAPTNR1D1SMN1; SMN2
SCHEMBL27745915 0.85 ALDH1A1 (0.43) ALDH1A1MTNR1AMTNR1BMAPTNR1D1
SCHEMBL21438038 0.83 ALDH1A1 (0.51) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL1625905 0.81 BMP1 (0.47) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL16397238 0.79 TDP1 (0.58) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL2394274 0.79 TDP1 (0.58) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL12318344 0.79 MTNR1A (0.48) ALDH1A1TSHRHPGDMTNR1AMTNR1B
SCHEMBL8805015 0.78 MEN1 (0.51) ALDH1A1TSHRPOLBMAPTMEN1
SCHEMBL16397679 0.78 TDP1 (0.47) ALDH1A1TDP1TSHRMAPTNR1D1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160318917-A1 NRF2 REGULATORS ASTEX THERAPEUTICS LIMITED (GB) 2016-11-03 US disclosed
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
EP-3022182-A1 AMINOMETHYL-BIARYL DERIVATIVES AS COMPLEMENT FACTOR D INHIBITORS AND USES THEREOF Novartis AG (CH) 2016-05-25 EP disclosed
CN-105555766-A Aminomethyl-biaryl derivatives as complement factor D inhibitors and uses thereof NOVARTIS AG 2016-05-04 CN disclosed
WO-2015009977-A1 AMINOMETHYL-BIARYL DERIVATIVES AS COMPLEMENT FACTOR D INHIBITORS AND USES THEREOF NOVARTIS AG (CH) 2015-01-22 WO disclosed
WO-2015009977-A1 AMINOMETHYL-BIARYL DERIVATIVES AS COMPLEMENT FACTOR D INHIBITORS AND USES THEREOF NOVARTIS AG (CH) 2015-01-22 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 (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-20160318917-A1 NRF2 REGULATORS NFE2L2, KEAP1, NQO1 ALDH1A1 799/4885TDP1 4359/4885TSHR 2353/4885
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof CFD, CFH, CFB ALDH1A1 1468/4885TDP1 4192/4885TSHR 4069/4885

“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.