SCHEMBL16981797

SCHEMBL16981797

C=C(C)c1cccc(Cl)c1C(=O)C(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 3/20 0.42
▸ ALDH1A1 P00352 4/20 0.41
▸ CES2 O00748 1/20 0.41
▸ CES1 P23141 1/20 0.41
▸ TSHR P16473 1/20 0.38
▸ RORC P51449 1/20 0.38
▸ GAA P10253 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ RAB9A P51151 1/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.38
▸ HTT P42858 1/20 0.37
▸ HPGD P15428 1/20 0.37
▸ CLCN2 P51788 1/20 0.37
▸ PBRM1 Q86U86 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36

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
SCHEMBL16984727 0.82 HPGD (0.47) POLBALDH1A1CES2CES1TSHR
SCHEMBL13028740 0.82 ALDH1A1 (0.54) POLBALDH1A1CES2CES1TSHR
SCHEMBL11585322 0.81 ALDH1A1 (0.53) POLBALDH1A1CES2CES1TSHR
SCHEMBL9273411 0.80 ALDH1A1 (0.41) POLBALDH1A1CES2CES1TSHR
SCHEMBL31125356 0.80 ALDH1A1 (0.41) POLBALDH1A1CES2CES1TSHR
SCHEMBL13543212 0.77 GAA (0.54) POLBALDH1A1CES2CES1GAA
SCHEMBL20275216 0.77 ALDH1A1 (0.46) POLBALDH1A1CES2CES1TSHR
SCHEMBL18797222 0.77 CA12 (0.47) POLBALDH1A1CES2CES1TSHR
SCHEMBL2625461 0.76 CES2 (0.58) POLBALDH1A1CES2CES1MAPT
SCHEMBL13727019 0.75 TYK2 (0.47) POLBALDH1A1GAAMAPTRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10196354-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2019-02-05 — — US disclosed
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2018-01-25 — — US disclosed
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2018-01-25 — — US disclosed
US-9745265-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2017-08-29 — — US disclosed
US-9745265-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2017-08-29 — — US disclosed
US-20150218096-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2015-08-06 — — 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 (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-10196354-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof RORB, RORA, RORC POLB 2997/4885ALDH1A1 263/4885CES2 3426/4885
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF RORB, RORA, RORC POLB 2997/4885ALDH1A1 263/4885CES2 3426/4885
US-20150218096-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF RORB, RORA, RORC POLB 2997/4885ALDH1A1 263/4885CES2 3426/4885

“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.

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