SCHEMBL4941753

SCHEMBL4941753

COC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.50
GAA P10253 4/20 0.48
HTR2A P28223 1/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
BCL9 O00512 1/20 0.46
CTNNB1 P35222 1/20 0.46
ALDH1A1 P00352 4/20 0.46
MAPT P10636 3/20 0.46
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
LMNA P02545 1/20 0.44
HTT P42858 2/20 0.43
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
MMP1 P03956 1/20 0.42
MMP2 P08253 1/20 0.42
MMP3 P08254 1/20 0.42
MMP7 P09237 1/20 0.42
MMP9 P14780 1/20 0.42
MMP13 P45452 1/20 0.42

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
SCHEMBL7310199 1.00 MGLL (0.50) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL10201893 0.91 MGLL (0.49) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL2938526 0.88 MMP9 (0.52) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL7174053 0.87 MGLL (0.57) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL6449604 0.87 MGLL (0.52) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL2736300 0.85 MGLL (0.44) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL12249502 0.85 MGLL (0.44) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL18893342 0.84 MGLL (0.46) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL12279815 0.83 ALDH1A1 (0.49) MGLLGAAHTR2ASMN1; SMN2BCL9
SCHEMBL7257343 0.83 MGLL (0.57) MGLLGAAHTR2ASMN1; SMN2BCL9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2006090270-A1 ACID ADDITION SALT OF 2-ISOPROPYL-4-(((N-METHYL)AMINO)METHYL)THIAZOLE AND ITS?USE IN THE PREPARATION OF RITONAVIR RANBAXY LABORATORIES LIMITED (US) 2006-08-31 WO claimed
US-20110212080-A1 UREA DERIVATIVES AS ANTIBACTERIAL AGENTS MERCK SHARP & DOHME CORP. 2011-09-01 US disclosed
EP-1302468-B1 Processes and intermediates for manufacturing retroviral protease inhibiting compounds ABBOTT LAB (US) 2008-12-17 EP disclosed
WO-2006090270-A1 ACID ADDITION SALT OF 2-ISOPROPYL-4-(((N-METHYL)AMINO)METHYL)THIAZOLE AND ITS?USE IN THE PREPARATION OF RITONAVIR RANBAXY LABORATORIES LIMITED (US) 2006-08-31 WO disclosed
US-20050131042-A1 HIV protease inhibiting compounds ABBOTT LABORATORIES 2005-06-16 US disclosed
US-6667404-B2 Carbamylation of 1-amino group of 1,4-amino-3-hydroxybutane derivative with an organocarbonate containing thiazolyl, oxazolyl, isoxazolyl or isothiazolyl substituent ABBOTT LABORATORIES 2003-12-23 US disclosed
US-20030195362-A1 Retroviral protease inhibiting compounds KEMPF DALE J (US) 2003-10-16 US disclosed
EP-1302468-A1 Processes and intermediates for manufacturing retroviral protease inhibiting compounds ABBOTT LABORATORIES (US) 2003-04-16 EP disclosed
US-6531610-B1 Intermediate acylating carbonate ABBOTT LABORATORIES 2003-03-11 US disclosed
EP-1090914-B1 Retroviral protease inhibiting compounds ABBOTT LAB (US) 2003-01-02 EP disclosed
US-5461067-A For HIV infections ABBOTT LABORATORIES (US) 1995-10-24 US disclosed
EP-0674513-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS. ABBOTT LAB (US) 1995-10-04 EP disclosed
EP-0683772-A4 RETROVIRAL PROTEASE INHIBITING COMPOUNDS. ABBOTT LAB (US) 1995-09-27 EP disclosed
WO-1995020384-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING HIV PROTEASE INHIBITORS ABBOTT LABORATORIES (US) 1995-08-03 WO disclosed
WO-1995009614-A1 PHARMACEUTICAL COMPOSITION ABBOTT LABORATORIES (US) 1995-04-13 WO disclosed
WO-1995007696-A1 PHARMACEUTICAL COMPOSITION OF HIV-PROTEASE INHIBITORS ABBOTT LABORATORIES (US) 1995-03-23 WO disclosed
US-5354866-A Treating HIV infections ABBOTT LABORATORIES (US) 1994-10-11 US disclosed
WO-1994019332-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 1994-09-01 WO disclosed
WO-1994014436-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 1994-07-07 WO disclosed
EP-0486948-A2 Retroviral protease inhibiting compounds ABBOTT LABORATORIES (US) 1992-05-27 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 (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-20110212080-A1 UREA DERIVATIVES AS ANTIBACTERIAL AGENTS SLC14A1, LPXN, UBXN1 MGLL 234/4885GAA 465/4885HTR2A 4804/4885
US-20030195362-A1 Retroviral protease inhibiting compounds PREP, SERPINB1, PRSS1 MGLL 2628/4885GAA 112/4885HTR2A 4828/4885
US-20050131042-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP MGLL 850/4885GAA 91/4885HTR2A 4489/4885

“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.