lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)Oc1cc(O)ccc1C(O)=C3
InChIKey: TXULNQUFMRLPMY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 4.74, HBA 4, HBD 2, PSA 58.92, QED 0.74
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3cc(O)c(CC=C(C)C)c(O)c3c2=O)C2=C1C(=O)C(O)=C(CC=C(C)C)C2=O
InChIKey: RREWBAHJGHVXMY-GOSISDBHSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.56, ALogP 5.54, HBA 7, HBD 3, PSA 125.04, QED 0.36
Compound (SMILES): Cc1ccc2cccc(NS(C)(=O)=O)c2n1
InChIKey: VEEBHNOPVSLEHX-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 236.3, ALogP 1.91, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): N=C1N=C(NCCS(=O)(=O)O)/C(=C/C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1
InChIKey: HXXOFJVFKMAZGM-BAQGIRSFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-ErbB-2 (unknown origin)
Measurement: IC50 = 37930 nM (pChEMBL 4.420000076293945)
Descriptors: MW 528.18, ALogP -0.07, HBA 6, HBD 7, PSA 179.76, QED 0.24
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(F)(F)F)ncc1CC2
InChIKey: URBLFMVEDFWKGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KKIBGZAKMLYCDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(Cl)cc2)c1)NO
InChIKey: BOHHDKREAFDOOX-MDWZMJQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.84, ALogP 4.86, HBA 4, HBD 2, PSA 67.15, QED 0.3
Compound (SMILES): COc1ccc(-n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)cc1
InChIKey: SLARRDVFWGBXGX-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.42, ALogP 4.22, HBA 5, HBD 2, PSA 76.38, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1)NO
InChIKey: OMOXBIORXCIFMM-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.45, ALogP 4.46, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO
InChIKey: VHBJRVDXDKAVLL-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.85, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1)NO
InChIKey: JEBDCKAINDLRQN-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.42, ALogP 4.27, HBA 4, HBD 2, PSA 67.15, QED 0.31
Compound (SMILES): CC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: NUQUWKXNHFMEAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: XEMJTISGDXHELX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: POTIQPCBICOMND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.71, ALogP 5.97, HBA 4, HBD 3, PSA 79.62, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of rat glucokinase
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): C[C@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-IAOULYHDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-ZWKQNVPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-SXSDINLZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-DVQDXYAYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): COCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: UQNVJOYCOQUVLD-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24062
Assay: Inhibition of rat IGF1R
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.06, ALogP 3.79, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): O=c1ccc2c([C@@H](O)CNC3Cc4ccccc4C3)ccc(O)c2[nH]1
InChIKey: HHEMVSCLLFFBQM-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.39, ALogP 2.02, HBA 4, HBD 4, PSA 85.35, QED 0.59
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-VAWYXSNFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-IENJSVCTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-DXRVJIQQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-JXOMPUQVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CSc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: UNZVQIJLQQYQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.45, ALogP 2.54, HBA 7, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): CNc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: QXAKKDDDYAESLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.4, ALogP 1.86, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2
InChIKey: OYDGHJTZNAFKAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.35, ALogP 1.96, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ANAAVHLLZPPWCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 362.44, ALogP 2.94, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: PWAAGHQFYYZZAX-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.45, ALogP 2.64, HBA 4, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): CCCc1cc2c(cc1CCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: JSWUQIWMTVFTTB-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.55, ALogP 3.93, HBA 4, HBD 4, PSA 85.35, QED 0.44
Compound (SMILES): CCCCc1cc2c(cc1CCCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: UNLNIGPGPUPLDO-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.61, ALogP 4.71, HBA 4, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: KMDRWXNIHZDMQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.3, ALogP 4.95, HBA 4, HBD 3, PSA 79.62, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): Cc1cccc(O[C@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: KQPUYOYQNCUUHA-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cn1cc2c(N)nc(-c3ccccc3)nc2n1
InChIKey: LJGRGJTVEJEIDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 728.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3179 nM (pChEMBL 5.5)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: FEQIWODQYSWOIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1081.6 nM (pChEMBL 5.96999979019165)
Descriptors: MW 363.81, ALogP 3.94, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IXPHHHSWTVEWTP-VWUQPSBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 381.52, ALogP 3.66, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): CCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: WODXETJFEXXYQL-AEXPAKOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 395.54, ALogP 4.05, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CCCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: SIYPUCVGBZTYPW-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 409.57, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIKey: QZNQZQBZJIZFSU-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-HYSAVQALSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: ARMZVBSGMUBKGW-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: ZKDXRRPJVSHVTP-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: OMPKMRAERQQDRQ-DGXIYAMASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2
InChIKey: GYDZFEKAOMUPJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.45, ALogP 3.61, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: XRZOULQZLDILQH-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.44, ALogP 2.04, HBA 6, HBD 4, PSA 103.81, QED 0.51
Compound (SMILES): CCc1ccc(CC)c2c1CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: SARQODHPNUVLSS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: CKYGAKWJAJKWCA-PKAZHMFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1
InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.39, ALogP 2.75, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): Cn1cc2c(NC(=O)Nc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: PHSWBVIGLGEOIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: NUSBJYHCMKRMHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.68, HBA 6, HBD 2, PSA 93.96, QED 0.57
Compound (SMILES): Cn1cc2c(NC(=O)Nc3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: PPSJGFNRWXVHTB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.82, ALogP 4.33, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RLZOZEUGOWAPTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ACNFYYUXBQGWQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OCC4CC4)C=C[C@@]3(C[C@@H]2C(C)(C)C)[C@H]1C5
InChIKey: KFUPOJIZZGXURM-JZGHPPSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor from Wistar rat brain by liquid scintillation counting
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 421.58, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-MHZLTWQESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)cc3C)ccc2CCC(=O)O)c1
InChIKey: CYIIEWIFYTVIKR-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIKey: CZGCGANYIFZAMH-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3)ccc2CCC(=O)O)c1
InChIKey: GHYYWBKTACZBAG-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.6, ALogP 5.81, HBA 4, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(-c3ccccc3)c2C)C1
InChIKey: JUZHEHDMLFNSPC-WOOPDLCSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C(C)C)C1
InChIKey: KSLVMNXIUJBLMD-DKUDOZJNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1-c1ccccc1
InChIKey: YDXGMLLFQVDZPT-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1
InChIKey: LGYPNWMTVBKIJM-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay
Measurement: Ki = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.51
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: DBYLEOXAIOCNPC-VEILYXNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of FITC-labeled BH3 peptide from GST-tagged mouse Mcl1 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: WWKCRBRPVCWAEM-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: HFGJPIOXWBEPKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.8, HBA 6, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: RUGZBPYNBAVRIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.91, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RPQTVLZPPZHYEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: BXXPBGFODJITOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.5, ALogP 5.19, HBA 6, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3C)ccc2CCC(=O)O)c1
InChIKey: ORYAFYAAIMJZEZ-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: XNTSBVOETDBBMR-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 459.59, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: BSISWJVFEHGQBT-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 495.57, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C)C2)c1-c1ccccc1
InChIKey: WDOXCSQPQWHXBM-DGXIYAMASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2-c2ccccc2)C1
InChIKey: ACVQEBXNNLXAGR-WOOPDLCSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C(C)C)C2)c1-c1ccccc1
InChIKey: WRBMOCXGXBIFTC-DKUDOZJNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.58, ALogP 5.09, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: RGDLRSRILADNDQ-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
InChIKey: DPROZSHCTFNYSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.37, ALogP 1.4, HBA 7, HBD 3, PSA 124.74, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: KNXOPPMRMUDBIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2523 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.41, ALogP 1.78, HBA 7, HBD 3, PSA 127.82, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1
InChIKey: AWRGMQGBSTVGKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: BNGFMEOSJHFCLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: OUSVGIIJFWDOKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 5.84, HBA 5, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PFGJEFPQODACSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 315.38, ALogP 3.32, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1ccccc1
InChIKey: RYMBLKSWXYZCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.49, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.42