Sugi Predict

Sugi Predict / Compounds / SCHEMBL10029331

SCHEMBL10029331

SCHEMBL10029331

Cc1cc(C(=O)O)ccc1NC(=O)CSc1nnc(C(F)(F)F)n1-c1ccc(C2CC2)c2ccccc12

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ SLC22A12 Q96S37 11/20 0.49
▸ CYP2C9 P11712 3/20 0.49
▸ CYP2C19 P33261 3/20 0.49
▸ CYP3A4 P08684 2/20 0.49
▸ CYP2D6 P10635 2/20 0.49
▸ CYP1A2 P05177 1/20 0.49
▸ SLC22A11 Q9NSA0 1/20 0.49
▸ SLC2A9 Q9NRM0 2/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.43
▸ MAPT P10636 2/20 0.42
▸ ALDH1A1 P00352 1/20 0.42
▸ THRB P10828 1/20 0.42
▸ CCR5 P51681 1/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ RECQL P46063 1/20 0.41
▸ MEN1 O00255 1/20 0.41
▸ KDM4E B2RXH2 1/20 0.40
▸ RXFP1 Q9HBX9 1/20 0.40

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
SCHEMBL12378964 0.92 THRB (0.49) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL879231 0.91 SLC22A12 (0.49) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL10029207 0.90 SLC22A12 (0.53) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL1719573 0.88 SLC22A12 (0.65) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL10029330 0.83 CYP3A4 (0.44) CYP2C9CYP2C19CYP3A4CYP2D6SMN1; SMN2
SCHEMBL10029197 0.82 SLC22A12 (0.51) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL253614 0.81 SLC22A12 (0.62) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL10227725 0.81 SLC22A12 (0.73) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL12010037 0.81 SLC22A12 (0.53) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL248221 0.79 SLC22A12 (0.65) SLC22A12CYP2C9CYP2C19CYP3A4CYP2D6

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 13 patents. 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-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-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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 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 SLC22A12 1704/4885CYP2C9 1434/4885CYP2C19 1933/4885
US-20100137590-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT SLC22A12 1704/4885CYP2C9 1434/4885CYP2C19 1933/4885
US-20080319201-A1 N[S(4-ARYL-TRIAZOL-3-YL)alpha-MERCAPTOACETYL] -P-AMINO BENZOIC ACIDS AS HIV REVERSE TRANSCRIPTASE INHIBITORS NQO2, NAT1, QPCT SLC22A12 1704/4885CYP2C9 1434/4885CYP2C19 1933/4885

“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.