lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: TZABBIBQCFRLLV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QGQKKJOSTCJRNL-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.6, ALogP 4.15, HBA 3, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: HINXTEQWTTZJOH-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.55, ALogP 2.49, HBA 4, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: YNTWFQFGHYXDEM-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.57, ALogP 2.73, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: UBWQXMNONAOJFA-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.57, ALogP 3.14, HBA 4, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QYGNVWAMIWRSDZ-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.6, ALogP 3.39, HBA 4, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: MEELSFYQUGSNNK-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.67, ALogP 4.71, HBA 4, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: SNXRYLUCKVDDCE-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 525.7, ALogP 4.96, HBA 4, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: UZPVFQUJTASIAP-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.7, ALogP 4.17, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: LWBXSTRPHHBOPE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1PR3 (unknown origin) by HTRF assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIKey: VAHRPHLZONNTFF-NUISNXNRSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium vivax
UniProt: A0A0H4FQ60
Assay: Inhibition of recombinant Plasmodium vivax Plasmepsin V
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 669.82, ALogP 1.87, HBA 8, HBD 8, PSA 216.99, QED 0.04
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): COc1cccc(CCNC(=O)Cn2cnc3c(C)cccc3c2=O)c1
InChIKey: FGFWMTNJSVGIRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 351.41, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1ccccc1CCNC(=O)Cn1cnc2c(C)cccc2c1=O
InChIKey: SGUSOAHTNKCNIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 351.41, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: AWDCUIDEVZIBKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1ccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc2c1
InChIKey: WXXZAYODDPCYBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FGGZIVIPIWHKIJ-CHWFTXMASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP -1.4, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ccccc12)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUELGMWFLAHUGK-APIJFGDWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.35, ALogP -0.25, HBA 7, HBD 6, PSA 143.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFMZXDZCZHDDFR-WCXIOVBPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.39, ALogP 0.39, HBA 8, HBD 6, PSA 152.87, QED 0.31
Compound (SMILES): O=C(Nc1c(F)cccc1F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DLJKVBGOHTYHDX-CZULRBLNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.27, ALogP -1.13, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(F)(F)F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDYYAIXYMMMODK-CZULRBLNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.74, ALogP 0.27, HBA 7, HBD 6, PSA 143.64, QED 0.31
Compound (SMILES): CSc1ccc(NC(=O)O/N=C2\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IRODMACJWGZOBN-WISYIIOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP -0.68, HBA 8, HBD 6, PSA 143.64, QED 0.24
Compound (SMILES): O=C(Nc1cccs1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJAWHSSDORASHP-BUJSFMDZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.32, ALogP -1.34, HBA 8, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NMAZAEKGKSSISU-CHWFTXMASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.36, ALogP -1.4, HBA 10, HBD 6, PSA 169.42, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BPSIBCQCYOFOSR-IYVGHDLJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP -0.96, HBA 7, HBD 6, PSA 143.64, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NCTRTDKHHIZSSE-OOJXKGFFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.3, ALogP -2.13, HBA 7, HBD 6, PSA 143.64, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MVLYQBOMBXUKDT-WCXIOVBPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 0.99, HBA 7, HBD 6, PSA 143.64, QED 0.15
Compound (SMILES): CCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[nH]c(C)c1C(C)=O
InChIKey: RSEHJHAXRJAMML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.49, ALogP 2.5, HBA 5, HBD 2, PSA 108.57, QED 0.68
Compound (SMILES): CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: CSXFLOZZMPSMKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 343.38, ALogP 2.2, HBA 4, HBD 3, PSA 114.28, QED 0.67
Compound (SMILES): CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: FETDKYPMSNKFSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.41, ALogP 2.46, HBA 3, HBD 2, PSA 96.26, QED 0.79
Compound (SMILES): CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
InChIKey: LCSLEHAEHBSCSA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to partial length human BRPF1 by isothermal titration calorimetry
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 208.26, ALogP 1.45, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): O=C(c1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: XKBGQXMBRCPCCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from MCHR1 (unknown origin) expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.97, ALogP 4.67, HBA 6, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: GVNDNPHFZXUQIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cc4)CC3)o2)cc1
InChIKey: VISZXWKIWZTHGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.55, ALogP 4.02, HBA 7, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): O=C(c1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: DOYJRSIFDNNMJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 498.53, ALogP 4.62, HBA 7, HBD 0, PSA 80.93, QED 0.45
Compound (SMILES): O=C(c1nnc(-c2ccc(F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: NLCAWELXTDCMEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.51, ALogP 4.16, HBA 6, HBD 0, PSA 71.7, QED 0.56
Compound (SMILES): O=C(c1nnc(-c2ccccc2Cl)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: ZLHZWHORQLVLGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 466.97, ALogP 4.67, HBA 6, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: KTUXMEPHMQNXEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.54, ALogP 4.62, HBA 5, HBD 0, PSA 58.81, QED 0.57
Compound (SMILES): O=C(c1noc(-c2ccccc2)n1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: IIZXIWSILMFITC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: JHTKVHQOOVIELG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.56, ALogP 4.93, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): O=C(c1nc(-c2ccccc2)no1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: XIJKMVFMGVVKMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1
InChIKey: WYFUMSGPZNMEEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.5, ALogP 3.24, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1
InChIKey: GBVYBJDKBXZTCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1
InChIKey: PIRXZWFDHICBJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 409.45, ALogP 2.11, HBA 8, HBD 0, PSA 93.82, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1
InChIKey: UICGRIRUICYDHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 463.54, ALogP 3.42, HBA 8, HBD 0, PSA 93.82, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1
InChIKey: WMIIORUTVBCZSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.54, ALogP 3.42, HBA 8, HBD 0, PSA 93.82, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1
InChIKey: CPXPNCAOORGSPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.93, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1
InChIKey: LMMYTKUIDPWMNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 3.02, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
InChIKey: JEDWHKAWYKJOTJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.46, ALogP 3.01, HBA 6, HBD 0, PSA 71.7, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1
InChIKey: FEVDGOBPECQEPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.59, ALogP 3.18, HBA 8, HBD 0, PSA 84.17, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
InChIKey: JZBRROOMXUTJLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 481.53, ALogP 2.54, HBA 8, HBD 0, PSA 84.17, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1
InChIKey: UTJXTQGALFXJGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 451.5, ALogP 2.53, HBA 7, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1
InChIKey: XAIXQGFIYLMGHF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 3.26, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1
InChIKey: PLIGIDXAMNZKAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 480.52, ALogP 2.49, HBA 9, HBD 0, PSA 99.39, QED 0.48
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1
InChIKey: KFBDHRIXCHPWDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 448.52, ALogP 2.99, HBA 7, HBD 1, PSA 91.93, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCC(O)C5)cc4)CC3)o2)cc1
InChIKey: PQJBNMMBGFSJDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.55, ALogP 3, HBA 8, HBD 1, PSA 101.16, QED 0.55
Compound (SMILES): CC1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1
InChIKey: ZJUPVLQHLOIMEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.5, ALogP 2.6, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(O)C5)cc4)C3)o2)cc1
InChIKey: BAKIYMNVCWZQIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 464.52, ALogP 2.61, HBA 8, HBD 1, PSA 101.16, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC(O)C(C)(C)C5)cc4)CC3)o2)cc1
InChIKey: DATKXEGBFDTYBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]Tyr13-MCH from human MCHR1 expressed in CHO cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.6, ALogP 3.63, HBA 8, HBD 1, PSA 101.16, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1
InChIKey: JHHMLOGRXQPDON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 450.5, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1
InChIKey: QPXDFWVAPQNHHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 3.12, HBA 8, HBD 0, PSA 90.16, QED 0.46
Compound (SMILES): CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1
InChIKey: GXBSBFLWQCTABZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.52, ALogP 3.11, HBA 7, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1
InChIKey: YJQKVKQPRXATHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.52, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1
InChIKey: LXEBBSCEMHHDNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.53, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1
InChIKey: AGTGRRLYPSCMPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.51, ALogP 3, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
InChIKey: BKKPIQPFRAPEAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity at human MCHR2 expressed in CHO cells after 60 to 75 mins by FLIPR assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.51, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1
InChIKey: PZFODDBHTCTTPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.48, ALogP 2.47, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3[nH]ccc23)c1
InChIKey: ZOLXJDSFGCNIAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)c1
InChIKey: BMBAFWOVSWBDSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1
InChIKey: DSAITOVMHXGRHU-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.41, ALogP 2.64, HBA 7, HBD 2, PSA 100.96, QED 0.58
Compound (SMILES): C=CC(=O)N1CC[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: NFXTTXHMQKNZQL-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 401.86, ALogP 2.5, HBA 7, HBD 2, PSA 100.96, QED 0.62
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](C(F)(F)F)C1
InChIKey: ZJWIQVGGKBBVCV-PWSUYJOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.86, ALogP 3.29, HBA 7, HBD 2, PSA 100.96, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
InChIKey: FESKVIPHVGGMNZ-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.85, ALogP 2.45, HBA 7, HBD 2, PSA 100.96, QED 0.6
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](O)C1
InChIKey: WXAGFSCXMRRCME-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.86, ALogP 1.47, HBA 8, HBD 3, PSA 121.19, QED 0.52
Compound (SMILES): C=CC(=O)N1C[C@H](CO)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: BATDFQPFLIRBDO-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 1.72, HBA 8, HBD 3, PSA 121.19, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@H](COC)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: ZBGGBRQHYYAQQU-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 445.91, ALogP 2.37, HBA 8, HBD 2, PSA 110.19, QED 0.51
Compound (SMILES): C=CC(=O)N1C[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@H](OC)C1
InChIKey: ODMXWZROLKITMS-SMDDNHRTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1
InChIKey: HAJRCWPFNCVVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 0.0366 nM (pChEMBL 10.4399995803833)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
InChIKey: AZLXGJFHSLQCPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.81, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
InChIKey: ODNHDWIIIOWNKM-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.93, ALogP 2.61, HBA 8, HBD 2, PSA 110.19, QED 0.37
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
InChIKey: SOFIRHJYYHVQEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant GST-tagged KDM4A double tudor domain (895 to 1011 residues) (unknown origin) using biotin-H3K4me3 ( 1 to 14 residues) peptide substrate by fluorescence polarization assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: IBHJUUGEQZOQPH-DHIHPGSNSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 737.92, ALogP 4.21, HBA 9, HBD 3, PSA 173.1, QED 0.34
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYZKSNAHCIZXTQ-VRYYAZFDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1216.41
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOKUSRASTVQLGX-NLWCPLLQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1276.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JLKMNUQSDIVHOA-SVXUCYJOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1656.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVCBCZFMTTTXBR-FSFNVMBRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analysis
Measurement: EC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 931.15, ALogP -1.23, HBA 11, HBD 14, PSA 387.69, QED 0.03
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WTDUWQNEJCZMGU-QBPHBUSHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LDUOAFFNWZKMGN-UHMDMEKHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1427.74
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YXXATZDEYWHQOU-SCOZEBLISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1047.27
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: WTDUWQNEJCZMGU-JHHSWLMSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting in presence of NTSR2 ligand (S)-2-((2S,3S)-2-(2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)-N-(4-hydroxyphenethyl)pyrrolidine-2-carboxamido)acetamido)-3-methylpentanamido)-4-methylpentanoic acid
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
InChIKey: BOAFSTDNNFYOKT-VIFPVBQESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from recombinant rat GluA2 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.29, ALogP -0.57, HBA 10, HBD 3, PSA 166.07, QED 0.53
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC(C)(C)C=N1
InChIKey: OFSHSIPPHWOBON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 323.42, ALogP 1.25, HBA 4, HBD 2, PSA 100.15, QED 0.5
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC(CC)C=N1
InChIKey: AGFXSACKPRQRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.42, ALogP 1.25, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1)N1CC(CC)C=N1
InChIKey: MLRBKHVARDFTHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.9, ALogP 2.28, HBA 4, HBD 2, PSA 103.23, QED 0.58
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC(CC)C=N1
InChIKey: RKBWMPDOWUEFKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.87, ALogP 1.9, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N(C)C)cc1)N1CC(CC)C=N1
InChIKey: YBTPZELTNWNDBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 205.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.48, ALogP 1.73, HBA 4, HBD 1, PSA 77.37, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(N)cc1
InChIKey: ZXOOHUSLGUDERB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.91, ALogP 3.01, HBA 4, HBD 2, PSA 100.15, QED 0.46
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(O)cc1
InChIKey: DOOXYGPEZFIDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.9, ALogP 3.13, HBA 4, HBD 2, PSA 94.36, QED 0.6
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2
InChIKey: FIGQVKAQXFFDHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.46, ALogP 1.78, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2
InChIKey: YZWVCKIHPIIMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.49, ALogP 2.17, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2
InChIKey: INAJIJXXPOZYFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.48, ALogP 0.59, HBA 5, HBD 3, PSA 112.18, QED 0.41
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: MTKOGCOMUXYYPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.91, ALogP 2.44, HBA 4, HBD 2, PSA 100.15, QED 0.47