SCHEMBL486820

SCHEMBL486820

COc1ccc2c(C3CC3)ccc(N=C=S)c2c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.36
ALDH1A1 P00352 2/20 0.34
HSD17B10 Q99714 2/20 0.34
ABCB11 O95342 1/20 0.34
NR3C1 P04150 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
ADRA2A P08913 1/20 0.34
ADORA3 P0DMS8 1/20 0.34
HPGD P15428 1/20 0.34
ALOX15 P16050 1/20 0.34
ADRA2C P18825 1/20 0.34
MAOA P21397 1/20 0.34
DRD1 P21728 1/20 0.34
SLC6A4 P31645 1/20 0.34
HTR2B P41595 1/20 0.34
CCR2 P41597 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33

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
SCHEMBL15084213 0.83 SLC6A4 (0.36) ALDH1A1HSD17B10ABCB11NR3C1CYP1A2
SCHEMBL10084986 0.80 GABRA1 (0.33) ALDH1A1HSD17B10ABCB11NR3C1CYP1A2
SCHEMBL878954 0.79 MTNR1A (0.41) MTNR1AALDH1A1HSD17B10HPGDMEN1
SCHEMBL248691 0.78 ALDH1A1 (0.40) ALDH1A1HSD17B10ABCB11NR3C1CYP1A2
SCHEMBL248662 0.77 SLC6A4 (0.53) ALDH1A1HSD17B10ABCB11NR3C1CYP1A2
SCHEMBL249758 0.75 ALDH1A1 (0.47) MTNR1AALDH1A1HSD17B10CYP3A4HPGD
SCHEMBL11720548 0.72 CYP1A2 (0.59) MTNR1AALDH1A1HSD17B10ABCB11NR3C1
SCHEMBL7102201 0.70 MTNR1A (0.64) MTNR1ACYP1A2
SCHEMBL5517312 0.70 MTNR1A (0.50) MTNR1ACYP1A2
SCHEMBL30888638 0.69 PTGDR2 (0.45) CYP1A2CYP3A4HTR2BMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180002296-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2018-01-04 US disclosed
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2015-04-02 US disclosed
US-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE ARDEA BIOSCIENCES, INC. 2015-04-02 US disclosed
US-8946273-B2 S-Triazolyl alpha-mercapto acetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2015-02-03 US disclosed
US-8946273-B2 S-Triazolyl alpha-mercapto acetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2015-02-03 US disclosed
US-8552043-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-10-08 US disclosed
US-8552043-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-10-08 US disclosed
US-8552043-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-10-08 US disclosed
US-8481581-B2 S-triazolyl α-mercaptoacetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2013-07-09 US disclosed
US-8481581-B2 S-triazolyl α-mercaptoacetanilides as inhibitors of HIV reverse transcriptase ARDEA BIOSCIENCES, INC. (US) 2013-07-09 US disclosed
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC., A CALIFORNIA CORPORATION (US) 2008-12-25 US disclosed
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC., A CALIFORNIA CORPORATION (US) 2008-12-25 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-7435752-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]-p-amino benozioc acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2008-10-14 US disclosed
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase ARDEA BIOSCIENCES, INC. 2008-07-24 US disclosed
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase ARDEA BIOSCIENCES, INC. 2008-07-24 US disclosed
WO-2007050087-A1 N[S(4-aryl-triazol-3-yl)α -mercaptoacetyl]-p-amino benozoic acids AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2007-05-03 WO disclosed
WO-2007050087-A1 N[S(4-aryl-triazol-3-yl)α -mercaptoacetyl]-p-amino benozoic acids AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2007-05-03 WO disclosed
US-20060270725-A1 N[S(4-aryl-triazol-3-yl)alpha-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. 2006-11-30 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 (5 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-20150094284-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE SPR, POLR2H, TST MTNR1A 769/4885ALDH1A1 1407/4885HSD17B10 1052/4885
US-20060270725-A1 N[S(4-aryl-triazol-3-yl)alpha-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors NQO2, NAT1, QPCT MTNR1A 2581/4885ALDH1A1 903/4885HSD17B10 2083/4885
US-20180002296-A1 S-TRIAZOLYL ALPHA-MERCAPTO ACETANILIDES AS INHIBITORS OF HIV REVERSE TRANSCRIPTASE SPR, POLR2H, TST MTNR1A 769/4885ALDH1A1 1407/4885HSD17B10 1052/4885
US-20080176850-A1 S-Triazolyl Alpha-Mercaptoacetanilides as Inhibitors of Hiv Reverse Transcriptase SPR, POLR2H, QTRT1 MTNR1A 724/4885ALDH1A1 1574/4885HSD17B10 1265/4885
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT MTNR1A 2581/4885ALDH1A1 903/4885HSD17B10 2083/4885

“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.