SCHEMBL16981889

SCHEMBL16981889

Cc1nnc(-c2ccc(C(C)(C)C)c(C(C)C)c2)o1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NOTUM Q6P988 2/20 0.45
▸ TLR8 Q9NR97 1/20 0.40
▸ TLR7 Q9NYK1 1/20 0.40
▸ PIM1 P11309 1/20 0.38
▸ PIM3 Q86V86 1/20 0.38
▸ PIM2 Q9P1W9 1/20 0.38
▸ GPR84 Q9NQS5 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ CYP2C9 P11712 1/20 0.37
▸ HPGD P15428 1/20 0.37
▸ TSHR P16473 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ GSK3B P49841 2/20 0.36
▸ RAB9A P51151 2/20 0.36
▸ MAPT P10636 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ NPC1 O15118 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
SCHEMBL19792442 0.83 NOTUM (0.54) NOTUMGPR84ALDH1A1CYP1A2CYP3A4
SCHEMBL19317252 0.81 NOTUM (0.49) NOTUMGPR84ALDH1A1HPGDSMN1; SMN2
SCHEMBL25065201 0.79 SNCA (0.50) NOTUMGPR84ALDH1A1CYP1A2CYP3A4
SCHEMBL8226419 0.79 NOTUM (0.44) NOTUMTLR8TLR7PIM1PIM3
SCHEMBL19287020 0.78 PTPN1 (0.36) NOTUMALDH1A1HPGDTSHRSMN1; SMN2
SCHEMBL19287002 0.77 NOTUM (0.45) NOTUMGPR84ALDH1A1HPGDSMN1; SMN2
SCHEMBL11994392 0.76 HDAC6 (0.44) NOTUMTLR8TLR7PIM1PIM3
SCHEMBL22214066 0.76 SNCA (0.50) NOTUMTLR8TLR7GPR84ALDH1A1
SCHEMBL18587449 0.76 ESR1 (0.53) NOTUMGPR84ALDH1A1CYP1A2CYP2C9
SCHEMBL21968012 0.75 ACHE (0.46) ALDH1A1RAB9AMAPTNPC1AOC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 (1 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-20150218096-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF RORB, RORA, RORC NOTUM 3059/4885TLR8 3403/4885TLR7 1718/4885

“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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