SCHEMBL3918756

SCHEMBL3918756

Cc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(C)c1[N+](=O)[O-]

nearest known ligand 0.70

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.70
MAPT P10636 6/20 0.70
NPC1 O15118 1/20 0.60
HPGD P15428 4/20 0.59
GAA P10253 2/20 0.57
TSHR P16473 2/20 0.56
FLT3 P36888 1/20 0.54
HSD17B10 Q99714 1/20 0.54
PKM P14618 1/20 0.54
KMT2A Q03164 1/20 0.54
CDK2 P24941 1/20 0.53
ATM Q13315 1/20 0.52
MAPK1 P28482 2/20 0.52
F2 P00734 1/20 0.52
KDM4E B2RXH2 1/20 0.52
HTT P42858 2/20 0.51
POLB P06746 2/20 0.51
GRM1 Q13255 1/20 0.51
LMNA P02545 1/20 0.51

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
SCHEMBL6437855 0.91 ALDH1A1 (0.58) ALDH1A1MAPTNPC1HPGDGAA
SCHEMBL3921443 0.90 GAA (0.63) ALDH1A1MAPTHPGDGAAKDM4E
SCHEMBL8289416 0.89 ALDH1A1 (0.60) ALDH1A1MAPTNPC1HPGDGAA
SCHEMBL3914838 0.87 GAA (0.76) ALDH1A1MAPTHPGDGAAHSD17B10
SCHEMBL3922647 0.84 MAPT (0.59) ALDH1A1MAPTNPC1HPGDGAA
SCHEMBL3278975 0.84 ALDH1A1 (0.78) ALDH1A1MAPTNPC1HPGDGAA
SCHEMBL681864 0.82 ALDH1A1 (0.80) ALDH1A1MAPTKMT2AHTTPOLB
SCHEMBL8288774 0.77 GRM1 (0.66) ALDH1A1MAPTHPGDGAATSHR
SCHEMBL8289674 0.76 ALDH1A1 (0.80) ALDH1A1MAPTNPC1HPGDGAA
SCHEMBL4141384 0.76 GRM1 (0.65) ALDH1A1MAPTHPGDGAATSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090298842-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor PATO JANOS 2009-12-03 US claimed
US-20090018149-A1 4,5,6,7-tetrahydrobenzo[b]thiophene derivatives and methods for medical intervention against mycobacterial infections AXXIMA PHARMACEUTICALS AG (DE) 2009-01-15 US claimed
US-20070275962-A1 Heterobicyclic Compounds as Pharmaceutically Active Agents GPC BIOTECH AG (DE) 2007-11-29 US claimed
EP-1670804-A2 HETEROBICYCLIC COMPOUNDS AS PHARMACEUTICALLY ACTIVE AGENTS GPC Biotech AG (DE) 2006-06-21 EP claimed
WO-2005023818-A2 HETEROBICYCLIC COMPOUNDS AS PHARMACEUTICALLY ACTIVE AGENTS GPC BIOTECH AG (DE) 2005-03-17 WO claimed
US-20040171603-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor VICHEM CHEMIE KFT (HU) 2004-09-02 US claimed
US-20090298842-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor PATO JANOS 2009-12-03 US disclosed
US-20090018149-A1 4,5,6,7-tetrahydrobenzo[b]thiophene derivatives and methods for medical intervention against mycobacterial infections AXXIMA PHARMACEUTICALS AG (DE) 2009-01-15 US disclosed
US-20070275962-A1 Heterobicyclic Compounds as Pharmaceutically Active Agents GPC BIOTECH AG (DE) 2007-11-29 US disclosed
WO-2005033102-A2 THIOPHENE-BASED COMPOUNDS EXHIBITING ATP-UTILIZING ENZYME INHIBITORY ACTIVITY, AND COMPOSITIONS, AND USES THEREOF AMPHORA DISCOVERY CORPORATION (US) 2005-04-14 WO disclosed
US-20040171603-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor VICHEM CHEMIE KFT (HU) 2004-09-02 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 (4 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-20090298842-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor PKLR, MASTL, BPGM ALDH1A1 4718/4885MAPT 3062/4885NPC1 2190/4885
US-20070275962-A1 Heterobicyclic Compounds as Pharmaceutically Active Agents TBCA, PARK7, NFATC1 ALDH1A1 1153/4885MAPT 21/4885NPC1 2627/4885
US-20040171603-A1 Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor PKLR, PKN1, PKMYT1 ALDH1A1 4655/4885MAPT 2046/4885NPC1 2378/4885
US-20090018149-A1 4,5,6,7-tetrahydrobenzo[b]thiophene derivatives and methods for medical intervention against mycobacterial infections STK4, SBK3, STK17B ALDH1A1 4146/4885MAPT 2119/4885NPC1 3248/4885

“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.