SCHEMBL5231012

SCHEMBL5231012

Cc1ccc2ccccc2c1NC(C)(C)C

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 2/20 0.52
TSHR P16473 4/20 0.50
CYP2A6 P11509 3/20 0.50
CYP1A2 P05177 3/20 0.50
ALDH1A1 P00352 3/20 0.43
HSD17B10 Q99714 3/20 0.41
TDP1 Q9NUW8 1/20 0.41
HPGD P15428 2/20 0.39
HCRTR1 O43613 1/20 0.38
POLB P06746 1/20 0.38
GAA P10253 1/20 0.38
HPRT1 P00492 1/20 0.38
IDO1 P14902 1/20 0.38
KCNJ11 Q14654 2/20 0.38
CYP3A4 P08684 1/20 0.37
MAPK1 P28482 1/20 0.37
CASP1 P29466 1/20 0.37
RAB9A P51151 1/20 0.37
CASP7 P55210 1/20 0.37
HIF1A Q16665 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
SCHEMBL1705487 0.79 TSHR (0.58) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL1923154 0.78 TSHR (0.52) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL9806709 0.78 TSHR (0.56) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL23863714 0.76 TSHR (0.54) ATMTSHRCYP2A6CYP1A2ALDH1A1
Hydrochloric Acid SCHEMBL5713244 0.76 TSHR (0.54) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL1923153 0.74 TSHR (0.52) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL11585864 0.73 TSHR (0.50) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL12320091 0.73 TSHR (0.46) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL2927138 0.72 ATM (0.43) ATMTSHRCYP2A6CYP1A2ALDH1A1
SCHEMBL21670901 0.72 KCNJ11 (0.41) TSHRCYP2A6CYP1A2GAAKCNJ11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1340744-B1 Hiv protease inhibitors AGOURON PHARMA (US) 2007-05-23 EP disclosed
EP-0889036-B1 HIV protease inhibitors AGOURON PHARMA (US) 2004-12-29 EP disclosed
US-6693199-B2 DEPROTECTING CARBAMATE GROUP AND AMIDATING IN PRESENCE OF SUCH AS HYDROXYBENZOTRIAZOLE HYDRATE PROMOTER AGOURON PHARMACEUTICALS, INC. 2004-02-17 US disclosed
US-20030216569-A1 Method of making HIV protease inhibitors DRESSMAN BRUCE A (US) 2003-11-20 US disclosed
EP-1340744-A2 Hiv protease inhibitors Agouron Pharmaceuticals, Inc. (US) 2003-09-03 EP disclosed
US-6525215-B2 As antiviral agents suitable for therapy of patients or hosts infected with the HIV virus, which is known to cause AIDS AGOURON PHARMACEUTICALS, INC. 2003-02-25 US disclosed
US-20020077338-A1 HIV protease inhibitors DRESSMAN BRUCE A (US) 2002-06-20 US disclosed
US-6271235-B1 VIRICIDE AGOURON PHARMACEUTICALS, INC. 2001-08-07 US disclosed
US-6162812-A Pharmaceutical compositions containing HIV protease inhibitors and methods of their use AGOURON PHARMACEUTICALS, INC. (US) 2000-12-19 US disclosed
US-5952343-A VIRICIDES; SPECIFICITY; NONTOXIC AGOURON PHARMACEUTICALS, INC. 1999-09-14 US disclosed
US-5834467-A AIDS TREATMENT; VIRICIDES AGOURON PHARMACEUTICALS, INC. 1998-11-10 US disclosed
US-5827859-A ADMINISTERED TO TREAT AIDS; VIRICIDES AGOURON PHARMACEUTICALS, INC. 1998-10-27 US disclosed
US-5827858-A ADMINISTERED TO TREAT AIDS AGOURON PHARMACEUTICALS, INC. 1998-10-27 US disclosed
US-5827891-A FOR TREATMENT OF AIDS, BLOCKING REPLICATION OF HIV VIRUS AGOURON PHARMACEUTICALS, INC. 1998-10-27 US disclosed
US-5824688-A HIV protease inhibitors AGOURON PHARMACEUTICALS, INC. 1998-10-20 US disclosed
US-5719287-A Intermediates for inhibitors of HIV protease and method of preparation thereof ELI LILLY AND COMPANY (US) 1998-02-17 US disclosed
US-5508407-A TREATING OR PREVENTING INFECTION BY HIV ELI LILLY AND COMPANY (US) 1996-04-16 US disclosed
US-5484926-A VIRICIDES AND ENZYME INHIBITORS AGOURON PHARMACEUTICALS, INC. (US) 1996-01-16 US disclosed
WO-1995009843-A1 HIV PROTEASE INHIBITORS AGOURON PHARMACEUTICALS, INC. (US) 1995-04-13 WO disclosed
EP-0526009-A1 Inhibitors of hiv protease useful for the treatment of aids ELI LILLY AND COMPANY (US) 1993-02-03 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 (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-20020077338-A1 HIV protease inhibitors PREP, PRSS1, SERPINB1 ATM 3391/4885TSHR 4832/4885CYP2A6 1872/4885
US-20030216569-A1 Method of making HIV protease inhibitors SERPINB1, PRSS1, PREP ATM 4373/4885TSHR 4810/4885CYP2A6 985/4885

“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.