SCHEMBL487263

SCHEMBL487263

COc1ccc2c(C3CC3)ccc(-n3c(N)nnc3SCC(=O)Nc3ccc(C(=O)O)cc3Cl)c2c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
HPGD P15428 1/20 0.43
CYP2C9 P11712 4/20 0.42
CYP2C19 P33261 3/20 0.42
CYP3A4 P08684 2/20 0.42
TSHR P16473 1/20 0.42
POLB P06746 1/20 0.42
SLC22A12 Q96S37 3/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2D6 P10635 1/20 0.41
SLC22A11 Q9NSA0 1/20 0.41
NPC1 O15118 1/20 0.40
SLC2A9 Q9NRM0 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
RECQL P46063 1/20 0.39
TDP1 Q9NUW8 1/20 0.39

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
SCHEMBL486823 0.92 SLC22A12 (0.51) ALDH1A1SMN1; SMN2NPSR1MEN1KMT2A
SCHEMBL249103 0.89 MEN1 (0.48) ALDH1A1SMN1; SMN2NPSR1MEN1KMT2A
SCHEMBL249359 0.89 SLC22A12 (0.51) ALDH1A1SMN1; SMN2MEN1KMT2ACYP2C9
SCHEMBL12011401 0.89 CA1 (0.46) ALDH1A1SMN1; SMN2NPSR1CYP2C9CYP2C19
SCHEMBL843191 0.82 SLC22A12 (0.54) ALDH1A1SMN1; SMN2NPSR1CYP2C9CYP2C19
SCHEMBL248221 0.81 SLC22A12 (0.65) ALDH1A1CYP2C9CYP2C19CYP3A4SLC22A12
SCHEMBL29376753 0.81 SLC22A12 (0.65) ALDH1A1CYP2C9CYP2C19CYP3A4SLC22A12
SCHEMBL10029197 0.81 SLC22A12 (0.51) ALDH1A1MEN1KMT2ACYP2C9CYP2C19
SCHEMBL14921536 0.81 SLC22A12 (0.64) ALDH1A1CYP2C9CYP2C19CYP3A4SLC22A12
Potassium SCHEMBL30892115 0.81 SLC22A12 (0.64) ALDH1A1CYP2C9CYP2C19CYP3A4SLC22A12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-20120077981-A1 N[S(4-ARYL-TRIAZOL-3-YL)ALPHA-MERCAPTOACETYL]-P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES INC. (US) 2012-03-29 US disclosed
US-20120077981-A1 N[S(4-ARYL-TRIAZOL-3-YL)ALPHA-MERCAPTOACETYL]-P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES INC. (US) 2012-03-29 US disclosed
US-8106205-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-01-31 US disclosed
US-8106205-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-01-31 US disclosed
US-8106205-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl]p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-01-31 US disclosed
US-20100137590-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2010-06-03 US disclosed
US-20100137590-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2010-06-03 US disclosed
US-20100137590-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES, INC. (US) 2010-06-03 US disclosed
US-7683087-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl] -p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2010-03-23 US disclosed
US-7683087-B2 N[S(4-aryl-triazol-3-yl)α-mercaptoacetyl] -p-amino benzoic acids as HIV reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2010-03-23 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-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
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 (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-20120077981-A1 N[S(4-ARYL-TRIAZOL-3-YL)ALPHA-MERCAPTOACETYL]-P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT ALDH1A1 903/4885SMN1; SMN2 3948/4885NPSR1 3312/4885
US-20060270725-A1 N[S(4-aryl-triazol-3-yl)alpha-mercaptoacetyl]-p-amino benzoic acids as HIV reverse transcriptase inhibitors NQO2, NAT1, QPCT ALDH1A1 903/4885SMN1; SMN2 3948/4885NPSR1 3312/4885
US-20100137590-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT ALDH1A1 903/4885SMN1; SMN2 3948/4885NPSR1 3312/4885
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT ALDH1A1 903/4885SMN1; SMN2 3948/4885NPSR1 3312/4885

“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.