lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)n(C)c1=O
InChIKey: SHLKDPMPLSENMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.44, ALogP 2.82, HBA 8, HBD 1, PSA 90.92, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)cs2)n(C)c1=O
InChIKey: DTXASEKLDRHEQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.43, ALogP 2.96, HBA 8, HBD 1, PSA 90.92, QED 0.45
Compound (SMILES): CCCCCCc1ccc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1
InChIKey: AASDZFLETHTKKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.61, ALogP 3.92, HBA 8, HBD 1, PSA 90.92, QED 0.37
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1ccc(/C=N/O[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)N(C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(C)=O)C2)cc1OC
InChIKey: MJZZLWSKBXDTGS-KAXZWBJDSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-(3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid from human Tsg101 after 30 mins by Fluorescence anisotropy assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1186.24
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4cn[nH]c4)cc3)nc2n1CC1CCCCC1
InChIKey: PYCNDDRHPKYGKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.45, ALogP 3.76, HBA 5, HBD 2, PSA 92.25, QED 0.57
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-n4cccn4)cc3)nc2n1CC1CCOCC1
InChIKey: UYHJRNVVRSAPDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.42, ALogP 2.4, HBA 7, HBD 1, PSA 90.62, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ncc4c3)nc2n1CC1CCCCC1
InChIKey: XXHQSBYZXVKKML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3cnc4[nH]cnc4c3)nc2n1CC1CCOCC1
InChIKey: FZWCKMZSFGGKEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 351.37, ALogP 1.48, HBA 7, HBD 2, PSA 114.37, QED 0.58
Compound (SMILES): C[C@@H](CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: NCZXGDLQSKSRKV-LURJTMIESA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIKey: WEQMMWSFTJCXJC-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.29, ALogP 0.27, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): COCC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIKey: KZSRKFGIBMHYDL-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 287.32, ALogP 0.92, HBA 5, HBD 2, PSA 79.79, QED 0.86
Compound (SMILES): C[C@H](CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIKey: WEQMMWSFTJCXJC-ZCFIWIBFSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 273.29, ALogP 0.27, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): C[C@@H](CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1
InChIKey: WEQMMWSFTJCXJC-LURJTMIESA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 0.27, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): CC(CO)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1
InChIKey: NVMIPVFHHDSENT-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.19, ALogP 1.43, HBA 5, HBD 3, PSA 90.79, QED 0.77
Compound (SMILES): C[C@H](CO)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1
InChIKey: NVMIPVFHHDSENT-RXMQYKEDSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.19, ALogP 1.43, HBA 5, HBD 3, PSA 90.79, QED 0.77
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC[18F])CC2)C(=O)N1
InChIKey: BRXGWWVUCIZYMM-VNRZBHCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.45, ALogP 1.63, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3cccc(F)n3)CC2)C(=O)N1
InChIKey: HSQOMGXZKXTHEM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 475.48, ALogP 2.4, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCNC(=O)c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: BCOFTFDFNHXYGF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 677.73, ALogP 2.28, HBA 10, HBD 3, PSA 147.77, QED 0.14
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: APJIPTNFOKEMIQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.58, ALogP 1.44, HBA 11, HBD 3, PSA 154.93, QED 0.16
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: LEIFVUOVYOUZFH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 663.66, ALogP 2.08, HBA 13, HBD 3, PSA 177.05, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: HSWKOBISGMUSTR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 683.74, ALogP 1.49, HBA 13, HBD 2, PSA 158.61, QED 0.13
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: GGMOCOYDYRCVAH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 859.95, ALogP 1.55, HBA 17, HBD 2, PSA 195.53, QED 0.07
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: LWNWGJXWKYGLPU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 908.98, ALogP 2.18, HBA 18, HBD 2, PSA 208.42, QED 0.04
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: SVUOUTRIPGSFHF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 759.79, ALogP 2.5, HBA 14, HBD 2, PSA 175.68, QED 0.08
Compound (SMILES): CCS(=O)(=O)CNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)OCC/C=C/CN(C)C2
InChIKey: HZRJYORBAMJSIQ-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.63, ALogP 4.46, HBA 8, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)N3CCOCC3)c2)C1
InChIKey: NNLIBDONTYMYIU-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 500.6, ALogP 4.52, HBA 7, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C/CCOc1cccc-2c1
InChIKey: KEQKYXVIVJFQSZ-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1
InChIKey: LKYBNWASGDSVOP-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 5.26, HBA 6, HBD 1, PSA 53.52, QED 0.52
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Potentiation of human GlyR-alpha1 expressed in Xenopus laevis oocytes assessed as induction of glycine-activated currents after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2ccc(Oc3ccnc(-c4cnc(C(F)(F)F)[nH]4)c3)cc21
InChIKey: HRCJMYWMDPFSHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): COc1cc(CC2CCCCC2O)c(Br)c(Br)c1OC
InChIKey: FQNQZQJJUNTVIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): COc1cc(CC2CCCCC2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC
InChIKey: XRIPWOSGXFVJPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 602.23, ALogP 6, HBA 8, HBD 0, PSA 131.04, QED 0.2
Compound (SMILES): COc1c(Br)cc(Br)c(Br)c1OC
InChIKey: RLQZRYRMTTWFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 48730 nM (pChEMBL 4.309999942779541)
Descriptors: MW 374.85, ALogP 3.99, HBA 2, HBD 0, PSA 18.46, QED 0.73
Compound (SMILES): COc1c(Br)c(Br)c(CO)c(Br)c1OC
InChIKey: VUMVVGRIGBOUHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 94350 nM (pChEMBL 4.03000020980835)
Descriptors: MW 404.88, ALogP 3.48, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): CC1CCCCC1O
InChIKey: NDVWOBYBJYUSMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 114.19, ALogP 1.56, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CCCC1CCCCC1O
InChIKey: VZBNUCDUQJCIDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 142.24, ALogP 2.34, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1CCCCC1=O
InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 112.17, ALogP 1.77, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1Br
InChIKey: YSFGGXNLZUSHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2O[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: AKLCPXGQDSPXQD-BWTSREIZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-AERCQKQUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: KEGNCHJKYCGHJN-UQWUFBTJSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 423.6, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: PJSJQZZEIMTJHQ-UXXLAEJSSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.64, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CCc1nc(C)cn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ULWUYTRGIHOYEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 273.29, ALogP 2.55, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): O=C(Cn1cnc(-c2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UZMAWYBBUPCSEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.41, ALogP 5.01, HBA 5, HBD 0, PSA 78.03, QED 0.27
Compound (SMILES): O=C(Cn1cccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: UMMMYIUOVGVBKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): Cc1ccnn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVCJNMIEGHZDHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): Cc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: BWEMHUTYCTVWNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.26, ALogP 2.29, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1
InChIKey: LFXHYLDJPDWNPA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.59, ALogP 6.63, HBA 2, HBD 0, PSA 7.12, QED 0.29
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21
InChIKey: HWCWLWUBSQQPJJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.65, ALogP 7.55, HBA 2, HBD 0, PSA 7.12, QED 0.2
Compound (SMILES): COc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)c3ccccc13)[n+]2C
InChIKey: GBIZOSZMYZCUJY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.52, ALogP 5.12, HBA 3, HBD 0, PSA 16.35, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc3c(Cc4ccccc4)c(Cc4ccccc4)ccc3[s+]2C)c2ccccc12
InChIKey: NGVRUULUPNPKRC-BSYVCWPDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 525.74, ALogP 9.09, HBA 2, HBD 0, PSA 16.13, QED 0.19
Compound (SMILES): Nc1ccc(/N=N/c2nc3ccccc3s2)c2ccccc12
InChIKey: PMBAOMJCGKRMGH-QZQOTICOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.38, ALogP 5.45, HBA 5, HBD 1, PSA 63.63, QED 0.4
Compound (SMILES): COc1ccc2nc(/N=N/c3ccc(N(C)C)c4ccccc34)sc2c1
InChIKey: VPSVMUSOVIOXIZ-GHVJWSGMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.46, ALogP 5.94, HBA 6, HBD 0, PSA 50.08, QED 0.42
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3c(Cc4ccccc4)c(Cc4ccccc4)ccc3s2)c2ccccc12
InChIKey: BTBKMRCSELCLHS-ULDVOPSXSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.68, ALogP 9.11, HBA 5, HBD 0, PSA 40.85, QED 0.2
Compound (SMILES): CC(C)=CCC(OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1
InChIKey: CXGBJXJKCPQSQI-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 4.95, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CC(C)=CCC(OC(=O)C=C(C)C)c1coc(-c2cc(O)ccc2O)c1
InChIKey: MIIXCJKPPPUPOJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 5.26, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CC(C)=CCC(OC(=O)CC(C)C)c1coc(-c2cc(O)ccc2O)c1
InChIKey: RQSVDMLEQSPRMK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.43, ALogP 5.34, HBA 5, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)F)c2c1
InChIKey: UTLRQLQDJLNKNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 0.0537 nM (pChEMBL 10.270000457763672)
Descriptors: MW 279.29, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): C=Cc1cc(CCNC(C)=O)c2cc(OC)ccc2c1
InChIKey: QMBZDVYFCUTILG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 3.17, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): C=CCc1cc(CCNC(C)=O)c2cc(OC)ccc2c1
InChIKey: SIZJDOLKNDHNOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells after 60 mins
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 283.37, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1ccccc1O
InChIKey: IGLFQKPVXIZQFX-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 414.24, ALogP 5.53, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): O=P(O)(O)[C@H](Nc1ccc(O)cc1)c1ccccc1O
InChIKey: BMAOKLRHVXDYHM-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 295.23, ALogP 2.39, HBA 4, HBD 5, PSA 110.02, QED 0.44
Compound (SMILES): CCOP(=O)(O)C(N[C@@H](CO)C(=O)[O-])c1ccccc1O.[Na+]
InChIKey: DMZDETMYOOEZKE-QMOSYVFLSA-M
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of human PTP-MEG2 using p-nitrophenol phosphate as substrate incubated for 35 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 319.25, ALogP 0.65, HBA 6, HBD 5, PSA 136.32, QED 0.44
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: RWCQKGYXYLNOEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O/N=C/c2ccc(-c3nc4ccccc4s3)o2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: JITNBTBZPFEXKB-HZWCKNTISA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-(3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid from human Tsg101 after 30 mins by Fluorescence anisotropy assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1249.32
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O/N=C/c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KIDUVCRUGZBIDB-ZZNPRISUSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Displacement of FITC-conjugated (S)-4-((S)-1-acetylpyrrolidine-2-carboxamido)-5-((2S,4R)-2-((2S,3R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-amino-4-carboxy-1-oxobutan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-4-(3,4-dimethoxybenzylideneaminooxy)pyrrolidin-1-yl)-5-oxopentanoic acid from human Tsg101 after 30 mins by Fluorescence anisotropy assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1290.3
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCOCC1
InChIKey: MOFWYHHARZYBAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.38, ALogP 2.09, HBA 6, HBD 2, PSA 101.48, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCCCC1
InChIKey: ARAFZLNEXXVYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): Nc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH]1
InChIKey: CKKDKSVJTIVOCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.4, ALogP 1.67, HBA 7, HBD 3, PSA 127.5, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCCCC5)c4n3)ccc2[nH]1
InChIKey: ODYHYESAEXHYRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.43, ALogP 2.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CNc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH]1
InChIKey: WNCXJXHENRZPRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.42, ALogP 2.13, HBA 7, HBD 3, PSA 113.51, QED 0.5
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCOCC1
InChIKey: JPMOMDVUKVSFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.39, ALogP 2.69, HBA 5, HBD 2, PSA 88.59, QED 0.6
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCCCC1
InChIKey: QGZGXGGLQSWROG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.42, ALogP 3.85, HBA 4, HBD 2, PSA 79.36, QED 0.59
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4cc[nH]c4c3)nc2n1CC1CCCCC1
InChIKey: CVVQIXYCZOMPBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.42, ALogP 3.85, HBA 4, HBD 2, PSA 79.36, QED 0.59
Compound (SMILES): C[C@@H](CO)NC1=NS(=O)(=O)c2cc(Cl)c(Cl)cc2N1
InChIKey: NVMIPVFHHDSENT-YFKPBYRVSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.19, ALogP 1.43, HBA 5, HBD 3, PSA 90.79, QED 0.77
Compound (SMILES): CC(CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1
InChIKey: LADMUQPGTUHSKY-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): C[C@H](CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1
InChIKey: LADMUQPGTUHSKY-ZCFIWIBFSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): C[C@@H](CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1
InChIKey: LADMUQPGTUHSKY-LURJTMIESA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIKey: GAOCMQAPGNIFEG-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 334.19, ALogP 0.89, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: RWOLXJOULAGHOB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 794.86, ALogP 1.62, HBA 14, HBD 3, PSA 195.55, QED 0.09
Compound (SMILES): CN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JZIODDCGNMBMLB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 808.89, ALogP 1.96, HBA 14, HBD 2, PSA 186.76, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: PTJXSKQZLWNDNB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 774.85, ALogP 2.94, HBA 14, HBD 2, PSA 171.5, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(-n2ccnc2)cc1
InChIKey: UIEJGKRNHMXGOM-WUXMJOGZSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc[nH]1
InChIKey: VLQSKWNBOIHXDX-CSKARUKUSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIKey: AVTCVDNKJUAPEM-SOFGYWHQSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 298.79, ALogP 5.45, HBA 2, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: UBTGCUAPLRNOEN-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.92, ALogP 2.88, HBA 8, HBD 3, PSA 105.32, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: CSWGQTYDFUQIBL-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.37, ALogP 2.99, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: XKWWOHCRKDXKQI-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 533.37, ALogP 2.84, HBA 8, HBD 3, PSA 105.32, QED 0.25
Compound (SMILES): CCCCCCc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: IGCHDEZKHRYSEO-DDHOLCJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 321.38, ALogP 0.78, HBA 8, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VRTTVGBQHYBKIW-ZWDAVXSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.53, ALogP 3.09, HBA 8, HBD 3, PSA 96.09, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: BRNQFMQEVZGSIY-ZWDAVXSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.99, ALogP 3.6, HBA 8, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: XUNDLZVDSCTDTN-ZWDAVXSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 502.44, ALogP 3.71, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: BWQVTJDSJWOULX-ZWDAVXSWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 549.44, ALogP 3.55, HBA 8, HBD 3, PSA 96.09, QED 0.25
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: LQYOUVOXPANINE-GXDOZBQNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 319.37, ALogP 0.86, HBA 8, HBD 3, PSA 119.31, QED 0.7
Compound (SMILES): CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: QXGLHSDSRALMED-DDHOLCJHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: DKFAGAHTHDTQJS-GXDOZBQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.37, ALogP 0.86, HBA 8, HBD 3, PSA 119.31, QED 0.7