lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CN2CCCC(CNc3nc(N)n4nc(-c5ccco5)nc4n3)C2)no1
InChIKey: WEFZQBXJZCALIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.45, ALogP 1.98, HBA 11, HBD 2, PSA 136.43, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)no1
InChIKey: GOXFNNNMSCOUBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.4, ALogP 0.98, HBA 11, HBD 1, PSA 127.64, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCC4)CC1
InChIKey: YFOGCTLEXPQNKV-XFHMXUHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-XYOKQWHBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cc(C)cc(C)c1
InChIKey: DNNXGKQZFKHVRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.48, ALogP 3.54, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCO)c1Cc1cccc(C)c1
InChIKey: PGCWVKQUBZQNGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.43, ALogP 2.57, HBA 3, HBD 2, PSA 56.33, QED 0.86
Compound (SMILES): CCCCNc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: XXIGAUXLPPLSAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.48, ALogP 4.67, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCC#N)c1Cc1cccc(C)c1
InChIKey: IOVVYYZLKVPLRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.44, ALogP 3.49, HBA 3, HBD 1, PSA 59.89, QED 0.88
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1NCCOC
InChIKey: YCFZLPWPLRAMMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.49, ALogP 4.24, HBA 5, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CCc1cc2cc(C(=O)Cc3ccc(OC)c(OC)c3)ccc2nc1C
InChIKey: VMBATZWETWWJTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 4.55, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1c[nH]cn1
InChIKey: LBBCKDMLQODDIG-WQLSENKSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 210.28, ALogP 3.29, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): C(=C1\CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-YRNVUSSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cc1cc(CN2CC[C@H](Nc3nc(N)n4nc(-c5ccco5)nc4n3)C2)no1
InChIKey: GQTWMGGAYSFSGX-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 381.4, ALogP 1.34, HBA 11, HBD 2, PSA 136.43, QED 0.52
Compound (SMILES): Cc1cc(CN2CCCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)no1
InChIKey: KHSNRBGWZMXZHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.43, ALogP 1.37, HBA 11, HBD 1, PSA 127.64, QED 0.54
Compound (SMILES): Cc1cc(CNCCNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: UECVJPLQAVUTGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.36, ALogP 0.86, HBA 11, HBD 3, PSA 145.22, QED 0.41
Compound (SMILES): CCCc1ccc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n1
InChIKey: LHSDTLBODBZDKZ-UJKQEGAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.43, ALogP 4.58, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCS4)CC1
InChIKey: LGWIMMOJBXEMBA-DRQUAOQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.45, ALogP 4.27, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCCCCO)c1Cc1cc(C)cc(C)c1
InChIKey: OPOMYANLMWFFAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.54, ALogP 4.05, HBA 3, HBD 2, PSA 56.33, QED 0.65
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCCO)c1Cc1cccc(C)c1
InChIKey: BEQOWVUOJYDODX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.46, ALogP 2.96, HBA 3, HBD 2, PSA 56.33, QED 0.82
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(CC)CC)c1Cc1cc(C)cc(C)c1
InChIKey: PPVANHMVSXBKKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.48, ALogP 4.3, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): Cc1cc(C)cc(Cc2c(C)c(C)[nH]c(=O)c2N(C)C)c1
InChIKey: UDLNAIHPWDPZTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.4, ALogP 3.27, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCc1cc2cc(C(=O)Cc3ccc(N(C)C)cc3)ccc2nc1C
InChIKey: ZDJULRLTQVKWKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.45, ALogP 4.6, HBA 3, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CCc1cc2cc(C(=O)C3Cc4ccccc4C3)ccc2nc1C
InChIKey: VCVWFHVRSCOUBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 315.42, ALogP 4.7, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(/C=C/C#N)c1
InChIKey: GUSPHNVTAWXCCQ-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.48, ALogP 3.46, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: RHIFGNLQIGAWJK-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.43, ALogP 1.73, HBA 11, HBD 2, PSA 136.43, QED 0.5
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCCC#N)c1Cc1cccc(C)c1
InChIKey: DPMNJGIGYUPXKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.47, ALogP 3.88, HBA 3, HBD 1, PSA 59.89, QED 0.78
Compound (SMILES): Cc1cc(CN(C)CCN(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: DPEOAKABINMPMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.42, ALogP 1.23, HBA 11, HBD 1, PSA 127.64, QED 0.5
Compound (SMILES): CCCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: XNZYJIGZEOJXTK-GLRZTSSQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.45, ALogP 4.88, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): C(=C1/CCc2ccccc21)\c1c[nH]cn1
InChIKey: FXLOWXDBTSZJFZ-XFFZJAGNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of [14C]deoxycorticosterone binding to human cytochrome P450 11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 196.25, ALogP 2.9, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCCCCO)c1Cc1cccc(C)c1
InChIKey: AVHFITFFUBSKNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.51, ALogP 3.74, HBA 3, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): Cc1cc(CN(C)CCNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: SHKNSCIFJKIJPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.39, ALogP 1.2, HBA 11, HBD 2, PSA 136.43, QED 0.49
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1-c1cccs1
InChIKey: KUNRCNCYRMERSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 3311 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.53, ALogP 5.91, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CCc1[nH]c(=O)c(N(C)C)c(Cc2cc(C)cc(C)c2)c1C
InChIKey: XMLWIZXKPYHVRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.43, ALogP 3.52, HBA 2, HBD 1, PSA 36.1, QED 0.94
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(O)CC3)ccc2nc1C
InChIKey: NCQLTOUJGLFTGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.4, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCc1cc2cc(C(=O)Cc3ccccc3)ccc2nc1C
InChIKey: XGOOJYHXXUKMSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 289.38, ALogP 4.53, HBA 2, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): CCNC(=S)Nc1c(Cc2cccc(C)c2)c(CC)c(C)[nH]c1=O
InChIKey: GUBDMTBMJBTZHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 25119 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.5, ALogP 3.45, HBA 2, HBD 3, PSA 56.92, QED 0.73
Compound (SMILES): Cc1cc(CNCCCNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: PAHFFTIIGCUNJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.39, ALogP 1.25, HBA 11, HBD 3, PSA 145.22, QED 0.39
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1O
InChIKey: NAWKZJXFVLTRIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.4, ALogP 3.89, HBA 4, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2n2nnnc12
InChIKey: OVXBJBCMDXBJRI-AKAXFMLLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.41, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)/C(=C/c1c[nH]cn1)CCC2
InChIKey: QCSHDBFRWJERMU-NTUHNPAUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 235.29, ALogP 3.16, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): N#Cc1ccc2c(c1)/C(=C\c1c[nH]cn1)CCC2
InChIKey: QCSHDBFRWJERMU-QPEQYQDCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental cytochrome P450 19 with 2.5 uM testosterone
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 235.29, ALogP 3.16, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(C)c1
InChIKey: USWKTQVAABDFSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.46, ALogP 3.23, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): Cc1cc(CNCC(C)(C)CNc2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: DBMHMOANLPNLLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 1.89, HBA 11, HBD 3, PSA 145.22, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Cc2c(CC(C)C)c(C)[nH]c(=O)c2N(C)C)c1
InChIKey: ONJALOWSUSAVJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.48, ALogP 4.16, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cnccn2)o1
InChIKey: GYIOAVPBRYVOPY-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): CCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: UZVWXZPPYMTLQE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 258.32, ALogP 3.89, HBA 4, HBD 0, PSA 55.99, QED 0.56
Compound (SMILES): CCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: IADPDKBSCXXBSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 244.29, ALogP 3.5, HBA 4, HBD 0, PSA 55.99, QED 0.58
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnc2)o1
InChIKey: KIRONMVPBIHGHV-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CC(C)N1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: WBTAUPAESBEXBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 446.39, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccnn2)o1
InChIKey: WZDVHTSFYNUOBY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccncc2)co1
InChIKey: XWRIDDGXCXSSNJ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIKey: YRPLILVYSXPQBM-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2)nc2nc(-c3ccco3)nn12
InChIKey: GOZAPKIDSMYKQF-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccoc2)o1
InChIKey: CKHOJABBBYPNFH-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.58, ALogP 8.15, HBA 4, HBD 0, PSA 56.24, QED 0.15
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PFSWYEYBMPLGTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.59, ALogP 7.4, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: PCLBCMUYLOBYMW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.37, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn12
InChIKey: GAHDLXXONREDFH-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 3.18, HBA 10, HBD 2, PSA 123.54, QED 0.42
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2Cl)nc2nc(-c3ccco3)nn12
InChIKey: BNPQDAJGAHEURJ-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.88, ALogP 3.37, HBA 9, HBD 2, PSA 110.4, QED 0.42
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QJNOWROIDIKPST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.4, ALogP 5.25, HBA 3, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ncccn2)co1
InChIKey: YMTUQUWMAPMPIW-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): CCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: ZGJFSRIJAXSNIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 230.27, ALogP 3.11, HBA 4, HBD 0, PSA 55.99, QED 0.74
Compound (SMILES): CCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: GGPJDZCXDVTNQT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 216.24, ALogP 2.72, HBA 4, HBD 0, PSA 55.99, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2cccnn2)o1
InChIKey: FSUJOINEPLITEC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(C)c(C)o1
InChIKey: HEUFDOMTQLMLGS-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 361.57, ALogP 7.51, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(Cl)cc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: NGWZZOLZSMAASQ-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: FSLIASFBWRGZPB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.62, ALogP 8.18, HBA 4, HBD 0, PSA 55.99, QED 0.18
Compound (SMILES): Nc1nc(-c2ccccc2)cc2nc(-c3ccco3)nn12
InChIKey: NIZRJAQNDZMDLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity against human adenosine A2A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 277.29, ALogP 2.63, HBA 6, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1
InChIKey: NKCBTEZOYNAIFR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cnccn2)o1
InChIKey: ZAPPBSXGACDLHL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: JLEKGSPJUIXPIU-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.44
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn12
InChIKey: KTNLMRCAYVJMLL-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.5, ALogP 2.99, HBA 10, HBD 2, PSA 123.29, QED 0.41
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(C(F)(F)F)ccc(Cl)c2F)nc2nc(-c3ccco3)nn12
InChIKey: SSQZOVQSQZHOQS-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.88, ALogP 4.25, HBA 9, HBD 2, PSA 110.4, QED 0.37
Compound (SMILES): C=CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: ZODHAAIKFAQWQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.39, ALogP 4.84, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): CCc1c(C)[nH]c(=O)c(NC(N)=S)c1Cc1cccc(C)c1
InChIKey: PPBGWSQJARMISQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 315.44, ALogP 2.8, HBA 2, HBD 3, PSA 70.91, QED 0.76
Compound (SMILES): Cc1cc(CN2CCC(Nc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)no1
InChIKey: ACTNRWABPDYOKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.43, ALogP 1.73, HBA 11, HBD 2, PSA 136.43, QED 0.51
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: FHWUGULPJAFRLM-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.71, ALogP 10.23, HBA 3, HBD 0, PSA 43.1, QED 0.1
Compound (SMILES): O=S(=O)(c1cccc(F)c1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: NJDSCCWXSSWOKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against human IKr channel
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1F)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ZIUKNCKMMHVPCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N(C)C(C)COC)c1Cc1cc(C)cc(C)c1
InChIKey: QWUKBBWNPIGBCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.51, ALogP 3.92, HBA 3, HBD 1, PSA 45.33, QED 0.82
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N2CCOCC2)c1Cc1cc(C)cc(C)c1
InChIKey: SRLXINQZZYSXLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.47, ALogP 3.29, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): Cc1cc(CN2CCC[C@@H]2CN(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: PXNMRNIIMNCIBJ-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.45, ALogP 1.76, HBA 11, HBD 1, PSA 127.64, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn12
InChIKey: NQVUXEIPELMACW-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.44
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: GJNZICWUBGSRDC-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.34, ALogP 3.74, HBA 9, HBD 2, PSA 110.4, QED 0.45
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccn2)nc2nc(-c3ccco3)nn12
InChIKey: JOGLEKRSRUYSHC-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PCWWRGIJFHIOHI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.56, ALogP 7.4, HBA 4, HBD 0, PSA 55.99, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: CZDQFSCARAYQAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.51, ALogP 6.62, HBA 4, HBD 0, PSA 55.99, QED 0.28
Compound (SMILES): Cc1cc(CN2CCCC(Nc3nc(N)n4nc(-c5ccco5)nc4n3)C2)no1
InChIKey: FGMZDYDCUAMFNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 395.43, ALogP 1.73, HBA 11, HBD 2, PSA 136.43, QED 0.51
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZRPMCZFQKIIDAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIKey: JBJNKCWDUQMEEA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.61, ALogP 8.56, HBA 3, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): C#CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PQPFBOMMIBHSHZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.37, ALogP 4.28, HBA 4, HBD 0, PSA 55.99, QED 0.39
Compound (SMILES): C#CCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MOTUJBWFEMQPFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 254.29, ALogP 3.11, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CCc1c(C)[nH]c(=O)c(N2CCCCC2)c1Cc1cc(C)cc(C)c1
InChIKey: ZIBGWUFZCISYDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase in human LAI cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.5, ALogP 4.44, HBA 2, HBD 1, PSA 36.1, QED 0.89
Compound (SMILES): Cc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIKey: PKUQMLGBAYULCZ-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.48, ALogP 2.75, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccnc2)nc2nc(-c3ccco3)nn12
InChIKey: IBLWEVQWIQSPJR-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CC2CC1CN2c1ncccc1C(F)(F)F
InChIKey: GGCUQWMATLQJPZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.35, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: VESZWTBYTDWAEO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 328.46, ALogP 5.84, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
InChIKey: LMNQDRKEXMRDPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 379.43, ALogP 3.09, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1cc(CN2CCCC[C@@H]2CN(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1
InChIKey: BLMCWULLZFZSKV-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.48, ALogP 2.15, HBA 11, HBD 1, PSA 127.64, QED 0.49
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: ZHCSPKNWHTYBEP-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.42, ALogP 2.86, HBA 9, HBD 2, PSA 110.4, QED 0.47
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)co1
InChIKey: KOOKQMBHKMEODJ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.61, ALogP 8.56, HBA 3, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): CCCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: PUZCADDEDDGWSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.43, ALogP 5.45, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): C[Si](C)(C)C#CCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: LCQJRGFWCONPKG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.47
Compound (SMILES): O=C(CCCCC#Cc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: BKXUCICJCJUBJI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.39, ALogP 4.53, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn12
InChIKey: NBWTZSVKJSJXTR-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccco2)nc2nc(-c3ccco3)nn12
InChIKey: WOAGBHKYPSUWSN-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.41, ALogP 2.03, HBA 10, HBD 2, PSA 123.54, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RTXQAEFEJZZDKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12
InChIKey: CRWMSNGOOSIGIN-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.44, ALogP 2.58, HBA 9, HBD 2, PSA 110.4, QED 0.5
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccncc2)nc2nc(-c3ccco3)nn12
InChIKey: YSDGVBNGJOCFJC-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.44, ALogP 1.83, HBA 10, HBD 2, PSA 123.29, QED 0.51
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: NTNJMGZPAOLEAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 291.31, ALogP 2.94, HBA 6, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(c2ncccc2C(F)(F)F)CC1
InChIKey: CKEIOWRJDPVNON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=3)
Measurement: IC50 > 538 nM (pChEMBL 6.269000053405762)
Descriptors: MW 432.37, ALogP 4.86, HBA 3, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)o2)nc2nc(-c3ccco3)nn12
InChIKey: OVXMBPFNWCSOMP-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.86, ALogP 2.68, HBA 10, HBD 2, PSA 123.54, QED 0.49
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12
InChIKey: DDCXWLXVSKFVNT-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat brain tissue was determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.9, ALogP 3.09, HBA 9, HBD 2, PSA 110.4, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from human expressed in COS-7 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WCUXCSHIFAMMQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.52, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: FPPLZHMASKIGTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.4, ALogP 5.06, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2cccnc2)co1
InChIKey: JIVKXULXTMWQMJ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(C(F)(F)F)ccc2F)nc2nc(-c3ccco3)nn12
InChIKey: SKQWIDSOQCUSOL-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.44, ALogP 3.6, HBA 9, HBD 2, PSA 110.4, QED 0.41
Compound (SMILES): Cc1noc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: FVJXVRHNTAPHCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to adenosine A1 receptor of rat cerebral cortex
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 395.43, ALogP 1.29, HBA 11, HBD 1, PSA 127.64, QED 0.54
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12
InChIKey: LGLYALHSXJLZFB-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): Cc1noc(C)c1CN1CCC[C@@H]1CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: YXNQFFBUEWRZNL-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissue
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 409.45, ALogP 2.04, HBA 11, HBD 2, PSA 136.43, QED 0.49