lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(C(=O)OCC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BTXXZXRTOKUQBZ-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 695.81, ALogP 4.43, HBA 9, HBD 2, PSA 167.91, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GONXYMXWSYLSQT-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 701.84, ALogP 3.23, HBA 9, HBD 2, PSA 175.75, QED 0.26
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCN(S(=O)(=O)CC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: KYAHGARPDXEHOA-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 715.87, ALogP 3.62, HBA 9, HBD 2, PSA 175.75, QED 0.24
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1F
InChIKey: ISCACOSJZYPVNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.49, ALogP 4.34, HBA 7, HBD 3, PSA 105.6, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: OYAHQWRTIPQZIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.03, ALogP 6.59, HBA 8, HBD 3, PSA 114.83, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: VCHNOCSZCQRIQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.81, ALogP 4.39, HBA 4, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1-c1c(Br)cnn1C
InChIKey: CLAZIASNFJPUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 470.15, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C
InChIKey: YMVIRCYNRMVMJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIKey: COSPVUFTLGQDQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Cl)cnn1C
InChIKey: UKZQBKVXASGHBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBDZLOJIUYHCHO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 520.67, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.27
Compound (SMILES): COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: RFHHKLHLLXMGOX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.7, ALogP 6.17, HBA 5, HBD 0, PSA 51.24, QED 0.24
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: POPQMMOUZVBXFY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1
InChIKey: JTNDORAWCIEWNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 235.29, ALogP 0.14, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1Cl
InChIKey: DSNJJTFFMQNNPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1Br
InChIKey: FKGFLJZEVNCAEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.18, ALogP 0.91, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): COc1cccc(-c2nc(=O)c3c4c(sc3[nH]2)CC(C)CC4)c1
InChIKey: AGYBTGXTDBRHMN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.79, HBA 4, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): Cc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1
InChIKey: VYPHWRAGHDTBJR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.49, ALogP 5.74, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1
InChIKey: XLXZUXUEXZIGPF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.5, ALogP 5.36, HBA 5, HBD 2, PSA 85.4, QED 0.19
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)c(F)c4)c3)ccc2s1
InChIKey: VHKLZCDUQJPPBA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.45, ALogP 5.71, HBA 3, HBD 2, PSA 59.1, QED 0.34
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(Cl)c(F)c4)c3)ccc2s1
InChIKey: NBNSPGSHYMSCCB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.9, ALogP 6.22, HBA 3, HBD 2, PSA 59.1, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)c(Cl)c4)c3)ccc2s1
InChIKey: APTYSCMWEHRULQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.9, ALogP 6.22, HBA 3, HBD 2, PSA 59.1, QED 0.3
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C2CCCCC2)cc1
InChIKey: VZHDJLSVEVWQPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.49, ALogP 4.35, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1
InChIKey: KDFWMEDNCJHMME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.45, ALogP 3.5, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1Cl
InChIKey: OAGYFZOVBMHMGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.23, ALogP 3.61, HBA 4, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1
InChIKey: ZXUGZUFNBZCHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.68, ALogP 3.72, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIKey: HIEGRUYLQKZYQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.81, ALogP 3.27, HBA 4, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3)ccc2CCC(=O)O)c1
InChIKey: UGNHEAQVFRJTQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(CC2CCCO2)c1=O
InChIKey: VCIIOUUPQGNWHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.44, ALogP 2.15, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O
InChIKey: JWRMFLBWDBNHOG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.47, ALogP 2.62, HBA 7, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccccc2)c1=O
InChIKey: KGABEINPFFTCPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.4, ALogP 2.15, HBA 7, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CN(C)CCOc1cccc(Br)n1
InChIKey: GBZVFQICYGHZFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.12, ALogP 1.78, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cccc(SCCN(C)C)n1
InChIKey: CCRVVFQJXRBXDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.44, ALogP 4.02, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Cc1cccc(C)c1-c1cccc(OCCN(C)C)n1
InChIKey: JHBWHUYJOTVNEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 270.38, ALogP 3.31, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CN(C)CCSc1cccc(-c2ccoc2)n1
InChIKey: CAQQSLIUPHPLBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 248.35, ALogP 3, HBA 4, HBD 0, PSA 29.27, QED 0.76
Compound (SMILES): CN(C)CCSc1ccccc1Br
InChIKey: WXAWOWHEHSIUMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 260.2, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)c2)CC1
InChIKey: PGOXPOQLLVLFET-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.61, ALogP 3.68, HBA 6, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: QUXRBJHZZIKTTG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 545.6, ALogP 3.07, HBA 7, HBD 2, PSA 142.03, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1
InChIKey: XYNRGTGKHBEFCQ-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.5, ALogP 1.41, HBA 7, HBD 2, PSA 142.03, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: NKCANOGJFILVJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.55, ALogP 3.45, HBA 5, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)C)cc(-c3ccccc3)n2)CC1
InChIKey: QMQOYIGBDXLICX-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 511.58, ALogP 2.08, HBA 7, HBD 2, PSA 132.38, QED 0.52
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCC)cc(-c3ccccc3)n2)CC1
InChIKey: RMRLJMCBRLVDPN-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 567.69, ALogP 4, HBA 7, HBD 3, PSA 141.17, QED 0.29
Compound (SMILES): O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
InChIKey: DGORACVWOLFYBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.88, ALogP 5, HBA 6, HBD 3, PSA 96.37, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: FEOPLVISXFSHGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 506.96, ALogP 5.03, HBA 8, HBD 3, PSA 114.83, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C
InChIKey: YYMVSSUNYFFUMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: LGBYNYFPEYOEJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.26, ALogP 6.54, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C
InChIKey: GQIUEHHCLZDZIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.81, ALogP 6.43, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
InChIKey: FYBKVSDLSUOGGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.71, ALogP 6.17, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(O)cc2)N1
InChIKey: UPDDIBZITPTASO-VMPITWQZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 27590 nM (pChEMBL 4.559999942779541)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)O)CN2Cc1ccccc1
InChIKey: KCMCHPLAMOCHAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 27530 nM (pChEMBL 4.559999942779541)
Descriptors: MW 297.35, ALogP 3.27, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIKey: UQEYHZANEBZUSS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UAEWMWAZJFGSNI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BYYRFINHECQVAV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2c1CCCC2
InChIKey: AVBLUIHURQRIDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.42, ALogP 2.64, HBA 5, HBD 3, PSA 96.85, QED 0.69
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1O
InChIKey: BZXHNKSSHVVGRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.29, ALogP -0.15, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnccc1Cl
InChIKey: FJZDMBYDDXBLAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): O=C(NCCN1CCOCC1)c1cncc(Br)c1
InChIKey: HRJAFCAVJHVTOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.18, ALogP 0.91, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCOCC2)cn1
InChIKey: NXECYPXVEDYKAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 249.31, ALogP 0.45, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(F)nc1
InChIKey: GHLPFUPTLVEUTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 253.28, ALogP 0.28, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)nc1
InChIKey: DWSIBMFUHQAQMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(O)nc1
InChIKey: BNPSDTRXYVPPCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 251.29, ALogP -0.15, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): COc1cc(-c2nc(=O)c3c([nH]2)sc2cc(C)ccc23)ccc1OCC(=O)O
InChIKey: AVLSWPTUAHZFKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.42, ALogP 3.59, HBA 6, HBD 2, PSA 101.51, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)sc1[nH]c(-c3ccc(OCC(=O)O)c(OC)c3)nc(=O)c12
InChIKey: NPRDYZHPKUMKAA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.45, ALogP 3.84, HBA 6, HBD 2, PSA 101.51, QED 0.5
Compound (SMILES): COc1cc(-c2nc(=O)c3c([nH]2)sc2ccc(C)cc23)ccc1OCC(=O)O
InChIKey: ZSHHZCRNJBWKKT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.42, ALogP 3.59, HBA 6, HBD 2, PSA 101.51, QED 0.53
Compound (SMILES): COC(=O)C(C)Oc1cccc2sc(C(=N)N)cc12
InChIKey: XQRCKSBCQMSIKE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.33, ALogP 2.13, HBA 5, HBD 2, PSA 85.4, QED 0.51
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCCc4ccccc4)c3)ccc2s1
InChIKey: BVYUHVHWZYUWRD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.49, ALogP 5.47, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): N=C(N)c1cc2ccc(OCc3cccnc3)cc2s1
InChIKey: CEPDRGRLWXECQC-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 283.36, ALogP 3.16, HBA 4, HBD 2, PSA 71.99, QED 0.57
Compound (SMILES): N=C(N)c1cc2ccc(OCc3cccs3)cc2s1
InChIKey: HMOXMZSYJXHPOX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.4, ALogP 3.83, HBA 4, HBD 2, PSA 59.1, QED 0.57
Compound (SMILES): CC(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(F)cc1
InChIKey: YUHYRFPSEMZARA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.48, ALogP 6.13, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OC(C(N)=O)c4ccc(F)cc4)c3)ccc2s1
InChIKey: DYSGBMMZEKOKHY-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.48, ALogP 4.6, HBA 4, HBD 3, PSA 102.19, QED 0.31
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1F
InChIKey: LYTIZLZUJXQGMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.23, ALogP 3.21, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: XNINKDZENPNJEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.81, ALogP 3.35, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: IDSPRFFWTZLWAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.36, ALogP 3.59, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1
InChIKey: RMQMGLLPWMBHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 2.25, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: LTQDCRMWPLCXPI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.79, ALogP 1.94, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(Cl)cc3)ccc2CCC(=O)O)c1
InChIKey: GDNZFYOGEPYRIK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C#N)ccc2CCC(=O)O)c1
InChIKey: LMHJZQZWNNKCMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(C#N)cc3)ccc2CCC(=O)O)c1
InChIKey: XWKSWMRPJUAMIZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2cccs2)c1=O
InChIKey: BIBLAKNTLNUCAP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.5, ALogP 2.68, HBA 8, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2cccs2)c1=O
InChIKey: SHCXDZDXJJTJPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O
InChIKey: DMAYTDCOEDIJLM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.45, ALogP 2.9, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC[S+]([O-])CC)c1=O
InChIKey: RINZBUYGVPLSEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 374.47, ALogP 1.73, HBA 6, HBD 1, PSA 95.74, QED 0.64
Compound (SMILES): CN(C)CCOc1ccccc1Br
InChIKey: OUWAXRLVNYTZJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.13, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)CCSc1ccccc1-c1ccccc1
InChIKey: CIOXNSHCQPHJOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 257.4, ALogP 4.01, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccccc1OCCN(C)C
InChIKey: KMEPQGMZXYOHGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 271.36, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1cccc(C)c1-c1ccccc1SCCN(C)C
InChIKey: BMQNAZCGAAXTPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 285.46, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)CCc1nncc(-c2ccccc2)n1
InChIKey: NFLLYKYBFYHWHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.3, ALogP 1.64, HBA 4, HBD 0, PSA 41.91, QED 0.8
Compound (SMILES): Cc1cccc(C)c1-c1cnnc(CCN(C)C)n1
InChIKey: ASRQKQRIVCTYNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.26, HBA 4, HBD 0, PSA 41.91, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: HCDSRITYTOMALO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.45, ALogP 1.78, HBA 5, HBD 1, PSA 91.84, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)ccn3)CC2)c1
InChIKey: CUVJRDQJQOQWHX-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 486.57, ALogP 3.37, HBA 5, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CC2)c1
InChIKey: HRHFPPMGKJJEKB-YTTGMZPUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 561.68, ALogP 5.64, HBA 4, HBD 2, PSA 89.95, QED 0.28
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cccc(-c4ccccc4)c3)CC2)c1
InChIKey: KMNQFXFAIFTNPC-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 485.58, ALogP 3.97, HBA 4, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): CCCN(CCC)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: WEADOHKTUXZFLK-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.69, ALogP 3.64, HBA 7, HBD 2, PSA 132.38, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCO)cc(-c3ccccc3)n2)CC1
InChIKey: HMINMYHUXLYERU-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 569.66, ALogP 2.59, HBA 8, HBD 4, PSA 161.4, QED 0.25
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO
InChIKey: SNGQUXXOIHSAPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 489.94, ALogP 4.96, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCCC(=O)NO
InChIKey: IXWWFHBAOSNFBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.98, ALogP 5.72, HBA 7, HBD 3, PSA 96.37, QED 0.14
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S(=O)(=O)CCCCCCC(=O)NO
InChIKey: FMDQBAXOPXWFEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 510.98, ALogP 4.4, HBA 8, HBD 3, PSA 130.51, QED 0.2
Compound (SMILES): COc1cc2ncnc(NCc3ccc(Cl)c(F)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: NEZCKIVFZVYNMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.94, ALogP 4.88, HBA 7, HBD 3, PSA 105.6, QED 0.19
Compound (SMILES): Cn1ncc(Br)c1-c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIKey: MUIVNVGUAHLXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.23, ALogP 5.39, HBA 4, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): Cn1ncc(Br)c1-c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: MGQBRTUTEMOGLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.68, ALogP 5.15, HBA 3, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)c1no[n+]([O-])c1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GMWNPLNJXHHCBT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 31430 nM (pChEMBL 4.5)
Descriptors: MW 384.26, ALogP 1.59, HBA 9, HBD 0, PSA 173.39, QED 0.26
Compound (SMILES): O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1
InChIKey: HIYZMSMAHUDEIQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 29030 nM (pChEMBL 4.539999961853027)
Descriptors: MW 306.23, ALogP -0.21, HBA 7, HBD 3, PSA 147.33, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1
InChIKey: OINKBONQZUNQFI-XFXZXTDPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.31, ALogP 1.35, HBA 4, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): O=S(=O)(O)c1cccc(NNc2ccc(Nc3ccccc3)cc2)c1
InChIKey: QGEDDOSZYQFMIT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIKey: PSEHTODILBVIHC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 488.68, ALogP 6.76, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): COc1cc(OC)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: RPLRXHLXRQIHHQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 cells assessed as 0.067 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 520.67, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.27
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PPVBMJIAJXVQFX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.61, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: NGCFNDVFXUZXPH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: LFYNHFLJLVEJBL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)n1
InChIKey: FLORYIJCJSMNJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.76, ALogP 1.11, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc(Cl)c(Cl)c1
InChIKey: BNRXERZZOCTDMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 304.18, ALogP 1.45, HBA 4, HBD 1, PSA 54.46, QED 0.86