SCHEMBL6840475

SCHEMBL6840475

COc1c(C)csc1[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.36
TDP1 Q9NUW8 4/20 0.36
TSHR P16473 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.33
TPMT P51580 1/20 0.33
PKM P14618 1/20 0.33
KMT2A Q03164 3/20 0.32
MEN1 O00255 2/20 0.32
PTGS2 P35354 1/20 0.32
HSD17B10 Q99714 1/20 0.31
TXNRD1 Q16881 1/20 0.31
MAPT P10636 3/20 0.31
NPC1 O15118 2/20 0.31
RAB9A P51151 2/20 0.31
LMNA P02545 1/20 0.31

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
SCHEMBL12574255 0.81 GRIN2D (0.40) ALDH1A1TDP1TSHRSMN1; SMN2TPMT
SCHEMBL12574256 0.75 PKM (0.49) ALDH1A1TDP1TSHRSMN1; SMN2TPMT
SCHEMBL8161585 0.72 GPR35 (0.41) ALDH1A1TDP1TSHRSMN1; SMN2KMT2A
SCHEMBL17886205 0.72 CYP1A2 (0.41) ALDH1A1TDP1TSHRSMN1; SMN2PKM
SCHEMBL12574254 0.72 L3MBTL1 (0.40) ALDH1A1SMN1; SMN2TPMTPKMKMT2A
SCHEMBL9508215 0.68
SCHEMBL9692615 0.68 ACHE (0.33) ALDH1A1SMN1; SMN2
SCHEMBL17886207 0.67 ALDH1A1 (0.31) ALDH1A1TDP1
SCHEMBL654449 0.65 TSHR (0.52) ALDH1A1TDP1TSHRKMT2AMEN1
SCHEMBL18430454 0.65 TDP1 (0.45) ALDH1A1TDP1TSHRSMN1; SMN2PKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8653141-B2 HIV protease inhibiting compounds ABBVIE INC. (US) 2014-02-18 US disclosed
US-20130023463-A1 HIV PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 2013-01-24 US disclosed
US-8193227-B2 HIV protease inhibiting compounds ABBOTT LABORATORIES (US) 2012-06-05 US disclosed
US-20110003827-A1 HIV protease inhibiting compounds ABBVIE INC. 2011-01-06 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 (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-20110003827-A1 HIV protease inhibiting compounds SERPINB1, HPN, DNPEP ALDH1A1 2920/4885TDP1 2094/4885TSHR 4854/4885
US-20130023463-A1 HIV PROTEASE INHIBITING COMPOUNDS SERPINB1, HPN, DNPEP ALDH1A1 2920/4885TDP1 2094/4885TSHR 4854/4885

“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.