lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: YAYXNORBGXQXFG-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.4, ALogP -2.2, HBA 9, HBD 6, PSA 143.89, QED 0.34
Compound (SMILES): C1=Nc2ccccc2Oc2ccccc21
InChIKey: NPUACKRELIJTFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 channel
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 195.22, ALogP 3.54, HBA 2, HBD 0, PSA 21.59, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: RNCCOSMXJQOWRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)Cc1ccccc1C=N2
InChIKey: FGCXWJVMYQZREN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: SSONTNYBPYRIPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.08, ALogP 4.05, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1
InChIKey: KWMBXUBLZNWNEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 436.47, ALogP 0.85, HBA 8, HBD 4, PSA 157.15, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NO
InChIKey: XOZUONAZJKYPDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 423.43, ALogP 0.94, HBA 8, HBD 4, PSA 163.14, QED 0.2
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1)NO
InChIKey: KOZUJMASVPMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.5, ALogP 1.61, HBA 8, HBD 5, PSA 165.94, QED 0.14
Compound (SMILES): CCN(CC)CCNc1ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc1[N+](=O)[O-]
InChIKey: BHGNECNZUHZLIY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.51, ALogP 1.85, HBA 8, HBD 5, PSA 165.94, QED 0.12
Compound (SMILES): Cc1cc(OCCCN2C3CN(C)CC32)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VVCHINSCYNDMKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: PDXYPTRGBRONQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HMNRPTISBJPMEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCCC2)cc1
InChIKey: ZAAFUWUASIUWDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.59, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCCCC2)cc1
InChIKey: QJYZZKHUOILRJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 374.61, ALogP 5.73, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCN2CCN(C)CC2)cc1
InChIKey: XYJIEMYMKUBKEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.63, ALogP 4.5, HBA 4, HBD 0, PSA 18.95, QED 0.44
Compound (SMILES): Cc1nc(N2CCOCC2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGUSMFXMNDINBL-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.6, ALogP 4.53, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SFUPJWCVPLXENZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2cccnc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SQRYZHXHZZAKRK-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIKey: UBKCIYMLUUFSDB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 433.51, ALogP 5.1, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccccc2)ccc1O
InChIKey: IJTVGIOQMJOXGO-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 417.55, ALogP 3.3, HBA 6, HBD 4, PSA 91.18, QED 0.31
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QVUFRLYDTHLHTI-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.59, ALogP 2.79, HBA 7, HBD 6, PSA 146.3, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2ccccc12
InChIKey: YBMKUIPFJVPTQV-LYZGTLIUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 413.56, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc2ccccc2c1
InChIKey: QLFXOGOMCJQOQF-QDPGVEIFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.56, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)N4C[C@]5(C)C[C@H]4CC(C)(C)C5)cc3OC)ccc2c1
InChIKey: LBLIPVGWOHKGGK-RNWIMVQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.59, ALogP 6.56, HBA 3, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccnc1Cl
InChIKey: NQOFFOPZIDPXDH-WAIKUNEKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.93, ALogP 5.45, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AEIHJAGESPJDDO-MOAMTLHQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 509.3, ALogP -0.95, HBA 11, HBD 6, PSA 222.36, QED 0.18
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: KIZYLLIBNRZPJA-QJXOTMQHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.18, ALogP -2.05, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCc1ccccc1)NO
InChIKey: RKRHQUPEWJEDMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.5, ALogP 2.78, HBA 6, HBD 4, PSA 125.35, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCCc1ccccc1)NO
InChIKey: GZLJTMJBUUAYEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 451.53, ALogP 3.17, HBA 6, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): CN(C)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: UAMXADVNCGYCQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 404.47, ALogP 1.1, HBA 7, HBD 4, PSA 128.59, QED 0.27
Compound (SMILES): CCN(CC)CCn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: MZMRHGDCPYWCCN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.53, ALogP 1.88, HBA 7, HBD 4, PSA 128.59, QED 0.23
Compound (SMILES): Cc1cc(OCCCNCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: JRJCLWHPZORVGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.49, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): CCN1CCN(CCCCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: SDCCOIUHZNWQIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.66, ALogP 4.89, HBA 4, HBD 0, PSA 18.95, QED 0.39
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: GYCQGSQJICZJAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: FVHPNAPOIIIEBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCCCN(CCCC)CCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: GQSQPANAQOTVRE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.71, ALogP 7.15, HBA 3, HBD 0, PSA 15.71, QED 0.21
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCCC2)cc1
InChIKey: OBKYZNYIGNZWNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.64, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: PBKPCQGTLBWXBQ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CNMDDAFIBJNBFQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(-c4ccccc4)nn(C)c3Cl)ccc2c1
InChIKey: BHVLKNXTDWOMMA-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.98, ALogP 5.98, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CUVRRTILZWEZCN-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 397.52, ALogP 5.89, HBA 4, HBD 0, PSA 42.16, QED 0.42
Compound (SMILES): CC(=O)O.CS(=O)(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KVEWFLGJDBNYAW-UQIIZPHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 510.65, ALogP 2.67, HBA 8, HBD 5, PSA 137.35, QED 0.19
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChIKey: TVWAEQRFKRTYIG-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cc(Cl)ccc2Cl)ccc1O
InChIKey: JBDRHRUVGADQON-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: LKTHORNZFCSYDK-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.6, ALogP 3.92, HBA 6, HBD 4, PSA 91.18, QED 0.29
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4)ccc32)cc1
InChIKey: CYDLCUXCVZSTJQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4C(F)(F)F)ccc32)cc1
InChIKey: KXMIQTYNLXAGIV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIKey: MBWIUTICWNMOQW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Inhibition of PRKG2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cnc2ccccc2c1
InChIKey: XKCJUFAJCSYONZ-JIPXPUAJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2ncccc12
InChIKey: DBQKUCDYLFRUAO-XHCCPWGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2cccnc12
InChIKey: JPBNIWAIRSKBSQ-NFQMXDRXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.55, ALogP 5.95, HBA 3, HBD 0, PSA 42.43, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1/C=C/c1ccccc1
InChIKey: LGECFSPXBTWJLX-RGPSFKGRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.54, ALogP 5.91, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: RPNVUPIADXEPEY-OFHVYEONSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.18, ALogP -0.81, HBA 10, HBD 6, PSA 234.91, QED 0.25
Compound (SMILES): CCN(CC)CC.CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YSTSARZCYLQSIB-BKZSBQMKSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.18, ALogP -2.4, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MMAQZGJVFNLLQE-CNAMJEKYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 708.36, ALogP -4.2, HBA 18, HBD 9, PSA 348.69, QED 0.09
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CSFOGBZJBHSYFU-CNAMJEKYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 739.37, ALogP -4.21, HBA 20, HBD 9, PSA 362.44, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OC)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: VRDDLMOUKGBIFO-ZNYGVHBGSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 768.41, ALogP -4.1, HBA 21, HBD 9, PSA 366.96, QED 0.07
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LERJSVBIVXGYJA-VNQMUNOFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 566.29, ALogP -0.14, HBA 13, HBD 6, PSA 253.37, QED 0.2
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JTISMBXSICYINI-VNQMUNOFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.24, ALogP -0.41, HBA 13, HBD 6, PSA 253.37, QED 0.2
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DZARARRKRUKJGB-WTCMLTMYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 675.32, ALogP -4.57, HBA 19, HBD 10, PSA 348.04, QED 0.07
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QBEUFSHGBAAQEV-MOAMTLHQSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.28, ALogP -0.31, HBA 14, HBD 6, PSA 257.89, QED 0.15
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): CN(C)CC(C)(C)Cn1cnc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc21
InChIKey: YAGVQXLSIRXWHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.55, ALogP 2.13, HBA 7, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: FLEMUVTXATYOIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 534.66, ALogP 3.42, HBA 7, HBD 4, PSA 128.59, QED 0.15
Compound (SMILES): CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1
InChIKey: RYJVQXRRTHIVGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.62, ALogP 2.98, HBA 7, HBD 4, PSA 128.59, QED 0.2
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: QCINTPVMKFHWPN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.84, ALogP 5.28, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in human SK-N-MC cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCCCC2)cc1
InChIKey: OXKBGZCDDUVTDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 402.67, ALogP 6.51, HBA 3, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCCCCCN2CCN(C)CC2)cc1
InChIKey: LGAHRJBXSBZWLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.68, ALogP 5.28, HBA 4, HBD 0, PSA 18.95, QED 0.34
Compound (SMILES): CCN1CCN(CCCCCCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: NYTYPVOAZPIHJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.71, ALogP 5.67, HBA 4, HBD 0, PSA 18.95, QED 0.3
Compound (SMILES): CCN(CC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HKENAXNPMKZQAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.66, ALogP 6.37, HBA 3, HBD 0, PSA 15.71, QED 0.27
Compound (SMILES): CCCN(CCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: FRNZJQLGEIVHOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.71, ALogP 7.15, HBA 3, HBD 0, PSA 15.71, QED 0.21
Compound (SMILES): Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIKey: HQFPBACBJRESKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human prostaglandin D2 receptor assessed as inhibition of PGD2-induced receptor activation by cell based FLIPR assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.53, ALogP 3.93, HBA 6, HBD 1, PSA 105.64, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIKey: JUQKBZXPODCAKJ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.52, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2nc3ccccc3n12
InChIKey: JHZTZJQZFCCJBJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 426.59, ALogP 6.1, HBA 5, HBD 0, PSA 33.43, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2ncnn12
InChIKey: BCSPALWWQLYRIR-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.52, ALogP 4.34, HBA 6, HBD 0, PSA 46.32, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1
InChIKey: UWCNFUQEKWPTHW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.52, ALogP 4.23, HBA 5, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: KOLWUEPBLSFTTN-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.5, ALogP 4.88, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: NBGUCSNEMUHHJX-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: BDDTUXBLJQXXHC-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIKey: HLQDKDNOSPNGGW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: VUTMSTDGJXSCFU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: IUMAGUPBPGESDT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: WCYCETJNKIDBFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: QSKMILLSYSDJSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: KTIZFJWMSMRJHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(-c2ccccc2)s1
InChIKey: PQVTUPVRVUDOFO-LYZGTLIUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 445.63, ALogP 7.13, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3csc4ccccc34)c(Cl)c2Cl)C1
InChIKey: VHZTWJGJQKMGFD-SGANQWHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.45, ALogP 7.92, HBA 2, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(-c3csc4ccccc34)cc2Cl)C1
InChIKey: STJYHFUMHAUIGO-SGANQWHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.45, ALogP 7.92, HBA 2, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3csc4ccccc34)cc2Cl)C1
InChIKey: IDPZADGUBFIRPX-CRICUBBOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.01, ALogP 7.26, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: WDOKYKUATUAREU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 4.26, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CSc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: KNCIHDGEEMFGMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.45, ALogP 3.86, HBA 6, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): O=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIKey: JTPKNNPOAKKBFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)O
InChIKey: IEULSRXWLQARLO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(CCc1cnn(-c2ccc(O)cc2)c1)Nc1ccccc1C(=O)O
InChIKey: FBXVAXQTVWDBLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 351.36, ALogP 2.85, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: XUZKZJUMJQXACN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 379.42, ALogP 3.4, HBA 5, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in human SK-N-MC cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): CCCCN(CCCC)CCCCCCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: QYZYQXKFXIZEMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.76, ALogP 7.93, HBA 3, HBD 0, PSA 15.71, QED 0.17
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCC1
InChIKey: ADZOFZRDWPGJCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 458.48, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCOc2ccccc2)c2ccccc2n1CC(=O)O
InChIKey: QTVUYZKFXBWUIE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human thromboxane A2 receptor by radioligand displacement assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 476.55, ALogP 4.21, HBA 5, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): Cc1c(C2c3ccccc3S(=O)(=O)N2CCOc2ccc(Cl)cc2)c2ccccc2n1CC(=O)O
InChIKey: XPTYRDICABQMAS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human thromboxane A2 receptor by radioligand displacement assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511, ALogP 4.86, HBA 5, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4nccnc4c3)ccc2c1
InChIKey: PPMCUVCEZBSOGR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 368.48, ALogP 4.87, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4c(c3)COCO4)ccc2c1
InChIKey: OWYPWYDPIBLTEG-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.48, ALogP 4.8, HBA 4, HBD 0, PSA 34.59, QED 0.66