Known targets — ChEMBL curated mechanism
ABL1ACEACHEACVR1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALKAVPR1AAVPR2BCHEBCRCA2CACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCASRCCR5CDK4CDK6CFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNA3CHRNA7CHRNB1CHRNB4CHRNDCHRNECHRNGCOXFA4COXFA4L2CRBNCSF1RCUL4ACYP19A1DDB1DPP4DRD1DRD2DRD3DRD4EDNRAEGFREML4ERBB2ERBB4ESR1ESR2FGFR1FGFR3FLT1FLT3FLT4GAAGABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGHSRGLAGNRHRGPD2GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSTP1HCN4HCRTR1HCRTR2HDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HRH2HRH3HSD11B1HSP90AA1HSP90AB1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IMPDH1IMPDH2ITGA2BITGB3ITKJAK1JAK2KCNA1KCNA10KCNA2KCNA3KCNA4KCNA5KCNA6KCNA7KCNB1KCNB2KCNC1KCNC2KCNC3KCNC4KCND1KCND2KCND3KCNF1KCNG1KCNG2KCNG3KCNG4KCNH1KCNH2KCNH3KCNH4KCNH5KCNH6KCNH7KCNH8KCNJ2KCNJ3KCNJ5KCNK3KCNK9KCNQ1KCNQ2KCNQ3KCNQ4KCNQ5KCNS1KCNS2KCNS3KCNV1KCNV2KDRKITKLKB1LCKMMAOAMAOBMAPK14METMMP1MMP13MMP7MMP8MT-ND1MT-ND2MT-ND3MT-ND4MT-ND4LMT-ND5MT-ND6NDUFA1NDUFA10NDUFA11NDUFA12NDUFA13NDUFA2NDUFA3NDUFA5NDUFA6NDUFA7NDUFA8NDUFA9NDUFAB1NDUFAF1NDUFAF2NDUFAF3NDUFAF4NDUFB1NDUFB10NDUFB11NDUFB2NDUFB3NDUFB4NDUFB5NDUFB6NDUFB7NDUFB8NDUFB9NDUFC1NDUFC2NDUFS1NDUFS2NDUFS3NDUFS4NDUFS5NDUFS6NDUFS7NDUFS8NDUFV1NDUFV2NDUFV3NR3C1NS5ANTRK1NTRK2NTRK3ODC1OPRD1OPRK1OPRM1P2RY12PAHPARP1PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDE5APDE7APDE7BPDE8APDE8BPDGFRAPDGFRBPIK3CAPIK3CDPNPPOLA1POLA2POLD1POLD2POLD3POLD4POLEPOLE2POLE3PPARGPRIM1PRIM2PRKCAPRKCBPRKCDPRKCEPRKCGPRKCHPRKCIPRKCQPRKCZPRKD1PRKD3PTGS1PTGS2RBX1RENRETROCK1ROCK2RPE65RRM1RRM2RRM2BS1PR1S1PR2S1PR3S1PR4S1PR5SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC18A2SLC6A1SLC6A2SLC6A3SLC6A4SLC9A3SRCTACR1TOP1TOP2ATOP2BTTRTYMPdacAdacBdacCembAfolAftsIgyrAgyrBmrcAmrcBmrdAparCparEpolrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Itasetron. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 8)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HTR3A known ✓ | P46098 | 3/20 | 0.67 |
| ▸ | HTR4 known ✓ | Q13639 | 2/20 | 0.67 |
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.58 |
| ▸ | HTR3E known ✓ | A5X5Y0 | 1/20 | 0.51 |
| ▸ | HTR3B known ✓ | O95264 | 1/20 | 0.51 |
| ▸ | HTR3D known ✓ | Q70Z44 | 1/20 | 0.51 |
| ▸ | HTR3C known ✓ | Q8WXA8 | 1/20 | 0.51 |
| ▸ | TMEM97 | Q5BJF2 | 1/20 | 0.58 |
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 | |
|---|---|---|---|---|
| Itasetron SCHEMBL4828092 | 0.99 | HTR3A (0.69) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL7342367 | 0.99 | HTR3A (0.69) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL4828089 | 0.99 | HTR3A (0.69) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL62124 | 0.98 | HTR3A (0.70) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL1821834 | 0.98 | HTR3A (0.70) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL31406725 | 0.98 | HTR3A (0.70) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL62123 | 0.98 | HTR3A (0.70) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL18311459 | 0.98 | HTR3A (0.70) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL1651310 | 0.95 | HTR3A (0.67) | HTR3AHTR4TMEM97SIGMAR1HTR3E | |
| Itasetron SCHEMBL7107757 | 0.94 | HTR3A (0.66) | HTR3AHTR4TMEM97SIGMAR1HTR3E |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0567767-B1 | Crystalline forms of endo-2,3-dihydro-N-(8-methyl-8-azabicyclo (3.2.1)oct-3-yl)-2-oxo-1H-benzimidazole-1-carboxamide hydrochloride monohydrate and of endo-3-ethyl-2,3-dihydro-N-(8-methyl-8-azabicyclo (3.2.1) oct-3-yl)-2-oxo-1H-benzimidazole-1-carboxamide hydrochloride monohydrate as 5-HT antagonists | BOEHRINGER INGELHEIM ITALIA (IT) | 1998-07-29 | — | — | EP | disclosed |