SCHEMBL5029422

SCHEMBL5029422

CCCCc1ccc([N+](=O)[O-])c(C)c1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.43
ALDH1A1 P00352 4/20 0.42
TSHR P16473 5/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
MAPT P10636 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CYP3A4 P08684 1/20 0.37
TXNRD1 Q16881 3/20 0.36
GSR P00390 2/20 0.35
CTRC Q99895 1/20 0.35
TYR P14679 1/20 0.35
LMNA P02545 1/20 0.34
POLB P06746 1/20 0.34

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
SCHEMBL28070827 0.87 ALDH1A1 (0.44) TDP1ALDH1A1TSHRMAPTL3MBTL1
SCHEMBL28827965 0.84 TDP1 (0.50) TDP1ALDH1A1TSHRSMN1; SMN2MAPT
SCHEMBL27464077 0.83 ALDH1A1 (0.44) TDP1ALDH1A1MAPTL3MBTL1TXNRD1
SCHEMBL8810638 0.80 TRPV1 (0.47) TDP1ALDH1A1TSHRSMN1; SMN2MAPT
SCHEMBL10977025 0.79 TSHR (0.51) TDP1ALDH1A1TSHRSMN1; SMN2CYP3A4
SCHEMBL8744249 0.78 TDP1 (0.47) TDP1ALDH1A1TSHRSMN1; SMN2MAPT
SCHEMBL4993974 0.77 TDP1 (0.42) TDP1ALDH1A1TSHRSMN1; SMN2MAPT
SCHEMBL11119486 0.77 GPR35 (0.41) TDP1ALDH1A1TSHRMAPTL3MBTL1
SCHEMBL11792221 0.76 SKP2 (0.39) TDP1ALDH1A1TSHRSMN1; SMN2MAPT
SCHEMBL9904970 0.76 ALDH1A1 (0.44) TDP1ALDH1A1MAPTL3MBTL1TYR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11639347-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-05-02 US disclosed
US-20230127655-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-04-27 US disclosed
US-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2022-12-29 US disclosed
EP-3882245-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2021-09-22 EP disclosed
US-10987348-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-04-27 US disclosed
US-10975061-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-04-13 US disclosed
US-20200115366-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2020-04-16 US disclosed
US-10239867-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-03-26 US disclosed
US-20190076419-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-03-14 US disclosed
US-10022352-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-07-17 US disclosed
US-20180162842-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2018-06-14 US disclosed
EP-3327016-A1 PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2018-05-30 EP disclosed
US-9974781-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2018-05-22 US disclosed
EP-3091011-B1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2017-12-27 EP disclosed
EP-2007756-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmceuticals Incorporated (US) 2008-12-31 EP disclosed
WO-2007117715-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-18 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 (10 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-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-10987348-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-10975061-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-20190076419-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-11639347-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-20200115366-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-20180162842-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-10022352-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-20230127655-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885
US-10239867-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TDP1 4302/4885ALDH1A1 1961/4885TSHR 2748/4885

“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.