SCHEMBL6158539

SCHEMBL6158539

CS(=O)(=O)[O-].C[n+]1ccn([C@H]2CCN(c3ccc([N+](=O)[O-])cc3)C2)c1

nearest known ligand 0.44

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
HSD11B1 P28845 2/20 0.41
MAPT P10636 7/20 0.41
ALDH1A1 P00352 4/20 0.40
SIRT6 Q8N6T7 2/20 0.40
MAPK1 P28482 1/20 0.39
POLB P06746 1/20 0.37
ADRB1 P08588 1/20 0.37
LMNA P02545 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
SCHEMBL6331162 1.00 MEN1 (0.44) MEN1KMT2AHSD11B1MAPTALDH1A1
SCHEMBL2128163 0.94 MEN1 (0.45) MEN1KMT2AMAPTALDH1A1SIRT6
Hydrochloric Acid SCHEMBL6323525 0.93 MEN1 (0.44) MEN1KMT2AHSD11B1MAPTALDH1A1
SCHEMBL6321576 0.85 HPGD (0.46) KMT2AMAPTALDH1A1SIRT6MAPK1
SCHEMBL2126038 0.79 HPGD (0.50) KMT2AMAPTALDH1A1SIRT6MAPK1
Hydrochloric Acid SCHEMBL6328932 0.78 HPGD (0.49) KMT2AMAPTALDH1A1SIRT6MAPK1
SCHEMBL2126499 0.77 MAPT (0.37) MEN1KMT2AMAPTALDH1A1MAPK1
Hydrochloric Acid SCHEMBL2537577 0.76 MAPT (0.36) MEN1KMT2AMAPTALDH1A1MAPK1
Hydrochloric Acid SCHEMBL6331452 0.76 MAPT (0.36) MEN1KMT2AMAPTALDH1A1MAPK1
Hydrochloric Acid SCHEMBL6159442 0.76 MAPT (0.37) MEN1KMT2AMAPTALDH1A1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050209464-A1 Process for preparing optically active 1- (4-nitrophenyl) -3-pyrrolidinol derivatives, and chiral para-phenylenediamines containing a pyrrolidinyl group L'OREAL S.A. (FR) 2005-09-22 US disclosed
EP-1535904-A2 Process for the preparation of optically active 1-(4-nitrophenyl)-3-pyrrolidinole derivatives, paraphenylenediaines comprising chiral pyrrolidinyl groups L'OREAL (FR) 2005-06-01 EP 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 (1 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-20050209464-A1 Process for preparing optically active 1- (4-nitrophenyl) -3-pyrrolidinol derivatives, and chiral para-phenylenediamines containing a pyrrolidinyl group KRT18, PPOX, PKM MEN1 4285/4885KMT2A 3025/4885HSD11B1 2127/4885

“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.