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Hydrochloric Acid

Hydrochloric Acid

SCHEMBL7565369

COc1c(C(C)(C)C)cc(C2=C([Zr+2]C3=C(c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)C=CC3)CC=C2)cc1C(C)(C)C.[Cl-].[Cl-]

nearest known ligand 0.39

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Known targets — ChEMBL curated mechanism

ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA

The experimentally established mechanism targets of Hydrochloric Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 3/20 0.39
▸ PTGS1 P23219 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ TDP1 Q9NUW8 1/20 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
Hydrochloric Acid SCHEMBL9067189 0.93 PTGS2 (0.35) PTGS2PTGS1
Hydrochloric Acid SCHEMBL9066219 0.90 PTGS2 (0.35) PTGS2PTGS1
Hydrochloric Acid SCHEMBL9066459 0.81 RARG (0.31) —
Hydrochloric Acid SCHEMBL7565380 0.77 PTGS2 (0.39) PTGS2PTGS1ALDH1A1TSHRTDP1
Hydrochloric Acid SCHEMBL9066684 0.72 — —
SCHEMBL9066270 0.70 PTGS2 (0.35) PTGS2PTGS1
Hydrochloric Acid SCHEMBL7572280 0.70 KIF11 (0.40) ALDH1A1TSHR
SCHEMBL16829504 0.65 PTGS2 (0.37) PTGS2PTGS1
SCHEMBL9343746 0.65 PTGS2 (0.42) PTGS2PTGS1ALDH1A1TSHRTDP1
Hydrochloric Acid SCHEMBL1073648 0.63 ALDH1A1 (0.32) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0540108-B1 Catalyst composition SHELL INT RESEARCH (NL) 1996-01-03 — — EP claimed
US-5279999-A Catalyst composition SHELL OIL COMPANY (US) 1994-01-18 — — US claimed
EP-0540108-A1 Catalyst composition SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) 1993-05-05 — — EP claimed
WO-2002083747-A2 PROCESS FOR THE PREPARATION OF A POLYMER-AMINE SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) 2002-10-24 — — WO disclosed
US-5279999-A Catalyst composition SHELL OIL COMPANY (US) 1994-01-18 — — US disclosed