SCHEMBL12355066

SCHEMBL12355066

CC(C)(C)c1ccc2ccccc2c1[N+](=O)[O-]

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 3/20 0.62
▸ CYP3A4 P08684 1/20 0.55
▸ NCEH1 Q6PIU2 1/20 0.48
▸ ALDH1A1 P00352 3/20 0.46
▸ HSP90AA1 P07900 1/20 0.46
▸ CRHBP P24387 1/20 0.46
▸ CRHR2 Q13324 1/20 0.46
▸ HNF4A P41235 2/20 0.45
▸ HPRT1 P00492 1/20 0.44
▸ CHEK1 O14757 1/20 0.42
▸ NPSR1 Q6W5P4 1/20 0.41
▸ S100A4 P26447 1/20 0.41
▸ MEN1 O00255 3/20 0.39
▸ KMT2A Q03164 3/20 0.39
▸ MAPT P10636 2/20 0.38
▸ TDP1 Q9NUW8 3/20 0.38
▸ LMNA P02545 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ CYP2A6 P11509 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37

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
SCHEMBL11213278 0.83 TSHR (0.57) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL17987525 0.77 TSHR (0.62) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL1710125 0.77 TSHR (1.00) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL26054329 0.74 TSHR (0.55) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL187452 0.74 TSHR (0.65) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL4594864 0.74 NCEH1 (0.64) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL12363753 0.74 TSHR (0.64) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL29625716 0.74 NCEH1 (0.64) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL767775 0.73 TSHR (0.62) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1
SCHEMBL3699674 0.73 TSHR (0.62) TSHRCYP3A4NCEH1ALDH1A1HSP90AA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140128388-A1 TARGETING AN HIV-1 NEF-HOST CELL KINASE COMPLEX UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2014-05-08 — — US disclosed
US-8541415-B2 Targeting an HIV-1 nef-host cell kinase complex University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2013-09-24 — — US disclosed
US-20110190241-A1 TARGETING AN HIV-1 NEF-HOST CELL KINASE COMPLEX UNIVERISTY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION 2011-08-04 — — 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-20110190241-A1 TARGETING AN HIV-1 NEF-HOST CELL KINASE COMPLEX HCK, DCK, NCK1 TSHR 4765/4885CYP3A4 3306/4885NCEH1 1748/4885
US-20140128388-A1 TARGETING AN HIV-1 NEF-HOST CELL KINASE COMPLEX HCK, DCK, NCK1 TSHR 4761/4885CYP3A4 3285/4885NCEH1 1715/4885

“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.

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