Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of 3-Octanol. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HSP90AA1 known ✓ | P07900 | 1/20 | 0.44 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.42 |
| ▸ | GPR84 | Q9NQS5 | 8/20 | 0.52 |
| ▸ | FFAR1 | O14842 | 2/20 | 0.50 |
| ▸ | FFAR4 | Q5NUL3 | 1/20 | 0.50 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.48 |
| ▸ | SPHK1 | Q9NYA1 | 2/20 | 0.44 |
| ▸ | LMNA | P02545 | 1/20 | 0.44 |
| ▸ | PSMD14 | O00487 | 2/20 | 0.44 |
| ▸ | PLA2G1B | P04054 | 2/20 | 0.44 |
| ▸ | MMP2 | P08253 | 2/20 | 0.44 |
| ▸ | ATG4B | Q9Y4P1 | 2/20 | 0.44 |
| ▸ | RAD52 | P43351 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 1/20 | 0.43 |
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.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL26613918 | 0.97 | GPR84 (0.56) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| Hydrochloric Acid SCHEMBL29025079 | 0.97 | GPR84 (0.56) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| 3-Octanol SCHEMBL6826458 | 0.97 | — | — | |
| 3-Octanol SCHEMBL6826944 | 0.97 | — | — | |
| 3-Octanol SCHEMBL112339 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL8680996 | 0.95 | GPR84 (0.54) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| SCHEMBL2609783 | 0.94 | GPR84 (0.58) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| SCHEMBL10436370 | 0.94 | GPR84 (0.58) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| SCHEMBL6231411 | 0.94 | GPR84 (0.58) | GPR84FFAR1FFAR4NFKB1SPHK1 | |
| SCHEMBL10880735 | 0.94 | GPR84 (0.58) | GPR84FFAR1FFAR4NFKB1SPHK1 |
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.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-117263959-A | Preparation and application of aromatic KRAS mutant protein inhibitor | 药雅科技(上海)有限公司 | 2023-12-22 | — | — | CN | disclosed |
| CN-112154145-B | Piperazine azaspiro derivatives | 辉瑞大药厂 | 2023-10-17 | — | — | CN | disclosed |
| CN-114929673-A | Isoquinolinone derivatives, preparation method thereof, and pharmaceutical composition for preventing or treating poly (ADP-ribose) polymerase 1(PARP-1) -related diseases comprising the same as active ingredient | 多临生物株式会社 | 2022-08-19 | — | — | CN | disclosed |
| CN-112154145-A | Piperazine azaspiro derivatives | 辉瑞大药厂 | 2020-12-29 | — | — | CN | disclosed |
| EP-2124562-A1 | BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF | Renovis, Inc. (US) | 2009-12-02 | — | — | EP | disclosed |
| WO-2008112205-A1 | BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF | RENOVIS, INC. (US) | 2008-09-18 | — | — | WO | disclosed |