SCHEMBL3847746

SCHEMBL3847746

CC(C)c1cccc([N+](=O)[O-])c1N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.48
TSHR P16473 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
GPR35 Q9HC97 2/20 0.44
ALDH1A1 P00352 3/20 0.42
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 2/20 0.41
CYP1A2 P05177 2/20 0.41
MAPT P10636 2/20 0.41
KMT2A Q03164 2/20 0.41
GLA P06280 1/20 0.41
POLB P06746 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
RECQL P46063 1/20 0.41
GAA P10253 1/20 0.40
S100A4 P26447 2/20 0.40
PDK1 Q15118 1/20 0.40

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
SCHEMBL4373852 0.89 TDP1 (0.46) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL27585506 0.83 ALDH1A1 (0.45) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL27585507 0.83 TDP1 (0.43) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL10799613 0.82 CYP1A2 (0.42) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL254406 0.80 ALDH1A1 (0.56) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL30800630 0.80 ALDH1A1 (0.56) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL18622103 0.80 ALDH1A1 (0.47) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL65199 0.80 TDP1 (0.61) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL13902996 0.79 TDP1 (0.50) TDP1TSHRSMN1; SMN2GPR35ALDH1A1
SCHEMBL11795966 0.79 TSHR (0.58) TDP1TSHRSMN1; SMN2GPR35ALDH1A1

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4324553-A OXIDATION COLOR DYES L'OREAL (FR) 1982-04-13 US claimed
US-4323360-A Dyeing compositions for hair which contain 2,4-diamino-butoxybenzene and/or a salt thereof as the coupling agent L'OREAL (FR) 1982-04-06 US claimed
US-20110081315-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2011-04-07 US disclosed
US-20110081315-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2011-04-07 US disclosed
EP-2130820-A1 Antipruritics SHIONOGI & CO., LTD. (JP) 2009-12-09 EP disclosed
EP-1477186-B1 ANTIPRURITICS SHIONOGI & CO (JP) 2009-11-11 EP disclosed
US-20080312292-A1 Antipruritics YASUI KIYOSHI 2008-12-18 US disclosed
US-7420053-B2 2-imino-1,3-thiazine derivatives SHIONOGI & CO., LTD. (JP) 2008-09-02 US disclosed
EP-1375489-B1 MEDICINAL COMPOSITION CONTAINING 1,3-THIAZINE DERIVATIVE SHIONOGI & CO (JP) 2008-08-20 EP disclosed
EP-1219612-B1 2-IMINO-1,3-THIAZINE DERIVATIVES SHIONOGI & CO (JP) 2008-04-23 EP disclosed
US-20070088020-A1 2-imino-1,3-thiazine derivatives HANASAKI KOJI 2007-04-19 US disclosed
US-5534518-A Insecticidal substituted-2,4-diaminoquinazolines FMC CORPORATION (US) 1996-07-09 US disclosed
EP-0684824-A4 INSECTICIDAL SUBSTITUTED-2,4-DIAMINOQUINAZOLINES. FMC CORP (US) 1996-02-14 EP disclosed
EP-0684824-A1 INSECTICIDAL SUBSTITUTED-2,4-DIAMINOQUINAZOLINES FMC CORPORATION (US) 1995-12-06 EP disclosed
WO-1994018980-A1 INSECTICIDAL SUBSTITUTED-2,4-DIAMINOQUINAZOLINES FMC CORPORATION (US) 1994-09-01 WO disclosed
US-4736067-A DIRECT AND OXIDATION HAIR DYES L'OREAL (FR) 1988-04-05 US disclosed
US-4370142-A Hair-dyeing compositions based on para-phenylenediamine and ortho-aminophenol L'OREAL (FR) 1983-01-25 US disclosed
US-4361421-A OXIDATION COLOR DYES L'OREAL (FR) 1982-11-30 US disclosed
US-4324553-A OXIDATION COLOR DYES L'OREAL (FR) 1982-04-13 US disclosed
US-4323360-A Dyeing compositions for hair which contain 2,4-diamino-butoxybenzene and/or a salt thereof as the coupling agent L'OREAL (FR) 1982-04-06 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 (3 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-20080312292-A1 Antipruritics CNR1, CNR2, OPRL1 TDP1 4657/4885TSHR 1644/4885SMN1; SMN2 3366/4885
US-20110081315-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION EIF2AK2, HAVCR2, EIF4A2 TDP1 4116/4885TSHR 4514/4885SMN1; SMN2 3157/4885
US-20070088020-A1 2-imino-1,3-thiazine derivatives CNR2, CNR1, HTR2C TDP1 3661/4885TSHR 278/4885SMN1; SMN2 3060/4885

“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.