lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: XUDJEDOIMGXNTK-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 8338 nM (pChEMBL 5.079999923706055)
Descriptors: MW 342.44, ALogP 1.53, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIKey: HBNLROSMYAVTTQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 328.42, ALogP 0.84, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: LPEUFGNVMRMLRM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 246.25, ALogP 2.59, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOc1ccon1.[Br-].[Br-]
InChIKey: XPGOOFYDMYOMGG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potency at muscarinic receptor M1 in rabbit vas deferens
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 574.77, ALogP 5.25, HBA 5, HBD 0, PSA 72.64, QED 0.11
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: PNJKKJNQGSBNDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 544.91, ALogP 4.7, HBA 5, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCC(=O)N1CCc2ccccc2C1
InChIKey: HGLYHGKGQIVSLQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 4169 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.4, ALogP 0.68, HBA 4, HBD 1, PSA 76.44, QED 0.88
Compound (SMILES): Nc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: CUDHOGCHOXYXRZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Cc1cc2nc(-c3ccccn3)[nH]c2cc1C
InChIKey: HXYMSNYVKWYLHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 223.28, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1
InChIKey: VZRWVTUGGOPGEC-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.43, ALogP 1.07, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIKey: XNUKFQAGOWQDET-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.36, ALogP 1.12, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Fc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: RVQSSIWKLVUFBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 219.24, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Fc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AUSVDSQFCRIAEX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: YTPUQGNBJYGJTB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.7, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1
InChIKey: XKVUALRZRLMKDZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.45, ALogP 1.46, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: NZIWMJXVLALVCM-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 5346 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.45, ALogP 1.45, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIKey: BQJVXLMFXRFJSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.6, ALogP 2.86, HBA 6, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: NTASTGHPPLINPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D2(long) expressed in rat C6 glioma cells
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: REGZZMYIDMVSBE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6319 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PHBONXMJMNUOML-VQTJNVASSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 41859 nM (pChEMBL 4.380000114440918)
Descriptors: MW 382.51, ALogP 2.09, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GAALJUPHNLYJNQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.5, ALogP 2.31, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: QSNAITKZUCGADX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.3, ALogP 3.31, HBA 8, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): Cc1ccn2c(CCc3nnc4cc(C)ccn34)nnc2c1
InChIKey: YZJYQGRMFVKPAP-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Inhibition of recombinant CpG methylase M.SssI
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.35, ALogP 2.17, HBA 6, HBD 0, PSA 60.38, QED 0.58
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: BTOMIMSUTLPSHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 518.38, ALogP 4.07, HBA 6, HBD 2, PSA 139.35, QED 0.45
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: FKFJZGFHHCYXOR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.62, ALogP 5.93, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: DUXGXOSPVHKQIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 305.36, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XHISNFCRWZVULB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 468.65, ALogP 6.32, HBA 3, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
InChIKey: CXPNKNXEHYPKJI-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 609.9, ALogP 8.81, HBA 3, HBD 2, PSA 57.36, QED 0.14
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O.[Br-].[Br-]
InChIKey: BKCHMSJUESXPAK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 574.81, ALogP 4.8, HBA 3, HBD 0, PSA 57.69, QED 0.15
Compound (SMILES): c1ccc(-c2nc3ccc[nH]c-3n2)nc1
InChIKey: FUJYCICMNZZWCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: FFVYIARXOOWGNK-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.46, ALogP 0.74, HBA 5, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)cc1
InChIKey: KEJZQAMISBJAEB-IBGZPJMESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 3416 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.59, ALogP -0.03, HBA 7, HBD 2, PSA 142.92, QED 0.49
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: ADKBJCKYNXBIRF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from horse serum
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)ccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZIIKZTJCIIXHID-SFHVURJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 1.98, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GPDZKJWJYYKLCJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 2.12, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): Cc1cc2nc(-c3cscn3)[nH]c2cc1C
InChIKey: JGXXCNCBFLNLLB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): c1cc2[nH]c(-c3cscn3)nc2cn1
InChIKey: ZLDMVYZYJDSJCY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 202.24, ALogP 2.08, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): c1ccc(-c2nc3cc[nH]cc-3n2)nc1
InChIKey: QXUOBVRBRNKLIP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: HLUQDWRHBPWVNT-LVHVEONVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR F272L
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1201.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GUILBDPDYMIGBQ-GBWZQAKSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity on halphaCGRP-induced cAMP accumulation at human neuroblastoma SK-N-MC cells
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1184.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WMTZDAHGKCEIAT-ILJNECBNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1170.33
Compound (SMILES): C[N+](C)(CC#CCN1OCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: NSYYTTOLDWKQNE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Potency at muscarinic receptor M3 in guinea pig ileum
Measurement: Kd = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.67, ALogP 2.55, HBA 4, HBD 0, PSA 66.92, QED 0.18
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JYDWWAAZBXIGRQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.55, ALogP 1.44, HBA 7, HBD 1, PSA 92.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIKey: XGTIVPZSNDKUFO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 10744 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.39, ALogP 0.8, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: MRMUOZCXACZMBV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.39, ALogP 0.71, HBA 6, HBD 2, PSA 128.37, QED 0.4
Compound (SMILES): CCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: WGVCCFSNQUSAKL-BHWOMJMDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 = 21961 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.44, ALogP 1.75, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BXAZNJCLCXBVJT-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory activity against DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: JOPNJLSDCGCEFK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 220.24, ALogP 2.5, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): CCCCCCCCC#Cc1ccc(C(=O)CCC(=O)O)cc1
InChIKey: JJPRJMIBECZYNN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 12480 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.43, ALogP 4.84, HBA 2, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIKey: JIGAPWRVDSTJDZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 25740 nM (pChEMBL 4.590000152587891)
Descriptors: MW 322.36, ALogP 3.3, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIKey: IIMXFTNJRIHVRA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.41, ALogP 3.94, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): C[N+]12CCCC(c3ccccc3)C1c1[nH]c3ccccc3c1CC2
InChIKey: LZMVFVZIXDUMSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.46, ALogP 4.79, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: RSBRWYJAUXCERN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): c1ccc(C23CCCCN2CCc2c3[nH]c3ccccc23)cc1
InChIKey: WAEHSRNKOQVNHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OQWWYXZJKRAMIK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 306.36, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: RPSYWEPJQQLLJN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.47, ALogP 5.33, HBA 2, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): O=C(O)CC(CC1CCCC1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VFGCXHQYVYXXSU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 360.45, ALogP 4.94, HBA 2, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIKey: FGUVIEZMWVLUBS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.42, ALogP 3.81, HBA 8, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: UBBCYDDYWOHYNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
InChIKey: VNMOWKHAHQJUJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 512.42, ALogP 3.95, HBA 8, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)c1ccc(C#CCO)cc1
InChIKey: WJAZWFDODWLPHA-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 24690 nM (pChEMBL 4.610000133514404)
Descriptors: MW 232.23, ALogP 1.08, HBA 3, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(CCc1ccccc1)CC2
InChIKey: ZOYFGQMKVZZMJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): c1ccc(C2CCCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: KRAYBRNWGRIQNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)Cc2ccn(C)c2CC1
InChIKey: OAZSHGRDDGNHHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.13, HBA 2, HBD 1, PSA 23.96, QED 0.68
Compound (SMILES): CCOC(=O)C(CBr)c1ccccc1
InChIKey: ZFAMQJATRWOMHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.13, ALogP 2.73, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIKey: FZQXMGLQANXZRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 320.42, ALogP 2.28, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): c1ccc(C2CC3c4[nH]c5ccccc5c4CCN3C2)cc1
InChIKey: LCMWATPIENTMFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: AFIZBKGMQWUGEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.36, ALogP 2.58, HBA 5, HBD 2, PSA 85.35, QED 0.21
Compound (SMILES): CCOC(=O)CCCC(Br)c1ccccc1
InChIKey: IVHZVULPZJUUJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.86, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QTFXITWPRZRHMV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.43, ALogP 4.6, HBA 2, HBD 1, PSA 54.37, QED 0.51
Compound (SMILES): O=C1CCCC(c2ccccc2)O1
InChIKey: ZUOCDTAEBOQCSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.21, ALogP 2.45, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QDDDNZKRPVNLGQ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.42, ALogP 4.74, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: UOBFNJXLVSPHNN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against MMP12
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.91, ALogP 5.98, HBA 2, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccccc1
InChIKey: ZJASONAERXCSAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.41, ALogP 3.98, HBA 5, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): C=CCN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: ORWJOWKBZHUXMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.44, ALogP 3.93, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C=CCN1CCc2ccccc2Cc2cc(OC)c(OC)cc2CC1
InChIKey: GYLIWJFZRVUBRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): c1ccc(C2CCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: JIOFRZLMAPMCJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.6, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cn(-c3cc(OC)cc(OC)c3)nn2)c1
InChIKey: YAWBIJKGFFUIFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.97, HBA 7, HBD 0, PSA 67.63, QED 0.69
Compound (SMILES): O=C1OCCC1c1ccccc1
InChIKey: QGHNDAKWOGAJHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C21
InChIKey: JVHLWTOVJFEQIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc(C2CCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: XOMCRCUXIXQLCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=C1CC(c2ccccc2)CO1
InChIKey: YFNSPPHTAARSPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: HNSLMUBRFVOOOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(C)CC2
InChIKey: PYYAOBHOXQTAKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc(CCN2CCc3ccccc3Cc3[nH]c4ccccc4c3CC2)cc1
InChIKey: OWJLZZGIONWNSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 5.4, HBA 1, HBD 1, PSA 19.03, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCN(CC1CC1)CCc1c([nH]c3ccccc13)C2
InChIKey: JJMBGYMAWGZMGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.48, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2ccccc2Cc2ccn(C)c2CC1
InChIKey: KUEQQBRCJDOEEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.38, ALogP 2.65, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCCCc2[nH]c3ccccc3c2CC1
InChIKey: KLXDUXXJNISNMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.34, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCC1c1ccccc1
InChIKey: NPHHQESYNYBBOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 304.44, ALogP 4.72, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIKey: ZRGQCEQPAHCYJU-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer step of wt HIV1 integrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.39, ALogP 1.66, HBA 7, HBD 2, PSA 118.6, QED 0.35
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2F)c(=O)n(Cc2ccccc2F)c1=O
InChIKey: YDLORTWEOBCEIX-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer step of wt HIV1 integrase
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 442.37, ALogP 1.94, HBA 7, HBD 2, PSA 118.6, QED 0.33
Compound (SMILES): CCN1CCc2c([nH]c3ccccc23)Cc2ccccc2C1
InChIKey: GILRVKMKQIBKOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 4.14, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: HLDCJCSFVGWROF-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer step of wt HIV1 integrase
Measurement: IC50 < 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 442.37, ALogP 1.94, HBA 7, HBD 2, PSA 118.6, QED 0.33
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PTYLCCXXQCUODH-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer step of wt HIV1 integrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.27, ALogP 0.14, HBA 6, HBD 3, PSA 129.46, QED 0.41
Compound (SMILES): O=C1CCCC(c2ccccc2)N1CCC1=CCc2ccccc21
InChIKey: GYEPXPNIWUTXDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 4.77, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCC(c2ccccc2)C1
InChIKey: QCWKGBLDWYTWHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: AEHACZVHKAVVDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(CCCC(O)c1ccccc1)NCCC1=CCc2ccccc21
InChIKey: PGWPCIPGEIHMJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.04, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CN1CCCCCc2[nH]c3ccccc3c2CC1
InChIKey: MHEDUIZPBANEAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCCCCN(CC1CC1)CC3
InChIKey: CNISFKKNHMIEDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CC(c2ccccc2)CC1
InChIKey: MEHMCAALFDXXGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCCC1c1ccccc1
InChIKey: LSIBHGOFKYGMOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 318.46, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human AR
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): Cc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XPAYPQXQKZWIEL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Displacement of [3H]androstenedione from 5-alpha reductase1 in rat ventral prostate homogenate at pH 6.6
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 346.38, ALogP 4.65, HBA 3, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): c1ccc(C2CCCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: ZPEMCDCOAWNLMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C1OCCCC1c1ccccc1
InChIKey: APIRTAHEBTZNSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.22, ALogP 2.11, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CN1CCc2ccccc2Cc2ccccc2CC1
InChIKey: BXOLXXSMCLYDNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 251.37, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCOC(=O)C(CCCBr)c1ccccc1
InChIKey: FGGBBRGHOVLLJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C1C(c2ccccc2)CCCN1CCc1c[nH]c2ccccc12
InChIKey: BHZIBLVRNQOXJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.12, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN1CCCC(c2ccccc2)Cc2[nH]c3ccccc3c2CC1
InChIKey: FSJRHAHONPJFLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.76, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CCOc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: NWNREZFTOBJNEO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.42, ALogP 3.07, HBA 4, HBD 2, PSA 51.44, QED 0.36
Compound (SMILES): COc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: VLASDOVTGWEWMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 290.39, ALogP 2.68, HBA 4, HBD 2, PSA 51.44, QED 0.37
Compound (SMILES): CN1CCCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: DVRFGSUDPKIMDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.96, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: ODBZJKXOIQSFOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ARQDPBXHSFRPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 607.73, ALogP 3.92, HBA 8, HBD 2, PSA 135.5, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: BEDJXTZHYOLEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 566.66, ALogP 5.57, HBA 7, HBD 2, PSA 107.35, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)NCCc5ccc(OC)cc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: SKLQFFSOFCTHCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 637.74, ALogP 4.98, HBA 8, HBD 3, PSA 136.45, QED 0.16
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ZBJNVPHANKXVEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.7, ALogP 4.83, HBA 8, HBD 2, PSA 132.26, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1353.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: UUSZMPVCNIYGRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 518.57, ALogP 3.62, HBA 7, HBD 3, PSA 135.42, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: RIQAZSHUWAMREQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 476.53, ALogP 3.7, HBA 7, HBD 3, PSA 118.35, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C5=NC(C)(C)CO5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: DTFFMFFOAKREQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.65, ALogP 4.55, HBA 8, HBD 2, PSA 119.71, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)cc2n(CCC)c1=O
InChIKey: VTUNZFFCWJBTMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 494.98, ALogP 4.65, HBA 6, HBD 2, PSA 98.12, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: KOFYMHLBWLOQCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.63, ALogP 5.66, HBA 6, HBD 2, PSA 98.12, QED 0.24