SCHEMBL6538533

SCHEMBL6538533

CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.57
CYP19A1 P11511 3/20 0.57
CYP2C9 P11712 3/20 0.57
CYP2C19 P33261 3/20 0.57
SMPD1 P17405 1/20 0.56
CXCR1 P25024 12/20 0.55
FAAH O00519 1/20 0.48
CYP2D6 P10635 2/20 0.47
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
ALDH1A1 P00352 1/20 0.46
LMNA P02545 1/20 0.46
MAPT P10636 1/20 0.46
HPGD P15428 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46

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
SCHEMBL2403463 0.90 CYP1A2 (0.69) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL17951705 0.85 CYP1A2 (0.67) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL19600983 0.85 CXCR1 (0.73) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL7339631 0.85 CYP1A2 (0.63) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL6538529 0.84 CYP1A2 (0.59) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL10929143 0.83 CXCR1 (0.66) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL17822356 0.83 CYP1A2 (0.60) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL903875 0.82 SMPD1 (0.61) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL2353533 0.82 RARB (0.64) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1
SCHEMBL7403884 0.82 RARB (0.64) CYP1A2CYP19A1CYP2C9CYP2C19SMPD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6743776-B2 ANTIFUNGAL, BETA-1,3-GLUCAN SYNTHASE INHIBITOR, PNEUMOCYSTIS CARINII; AMIDATION FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-06-01 US claimed
US-20020193560-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY ASTELLAS PHARMA INC. (JP) 2002-12-19 US claimed
EP-0941236-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1999-09-15 EP claimed
WO-1998023637-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1998-06-04 WO claimed
WO-2016201283-A1 ANTIFUNGAL AGENTS CIDARA THERAPEUTICS, INC. (US) 2016-12-15 WO disclosed
EP-2763971-B1 PREPARATION OF MICAFUNGIN INTERMEDIATES SANDOZ AG (CH) 2016-06-08 EP disclosed
US-7285619-B2 Echinocandin derivatives, their method of preparation and their application as anti-fungal agents AVENTIS PHARMA S.A. (FR) 2007-10-23 US disclosed
US-7192920-B2 Derivatives of echinocandine, their preparation process and their use as antifungals AVENTIS PHARMA SA (FR) 2007-03-20 US disclosed
US-7160983-B2 Echinocandin derivatives, their method of preparation and their application as anti-fungal agents AVENTIS PHARMA S.A. (FR) 2007-01-09 US disclosed
US-6743776-B2 ANTIFUNGAL, BETA-1,3-GLUCAN SYNTHASE INHIBITOR, PNEUMOCYSTIS CARINII; AMIDATION FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-06-01 US disclosed
US-20020193560-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY ASTELLAS PHARMA INC. (JP) 2002-12-19 US disclosed
EP-0941236-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1999-09-15 EP disclosed
WO-1998023637-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1998-06-04 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 (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-20020193560-A1 CYCLOHEXAPEPTIDES HAVING ANTIMICROBIAL ACTIVITY NGLY1, CHIT1, MANBA CYP1A2 3431/4885CYP19A1 4180/4885CYP2C9 2777/4885

“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.