lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17432.9 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 4794.2 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Binding affinity to human PI3Kbeta after 1 hr by KINOMEscan assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 29999.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human PI3Kalpha after 1 hr by KINOMEscan assay
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 5264 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 3771.2 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: Ki = 3.622 nM (pChEMBL 8.4399995803833)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 1009 nM (pChEMBL 6)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Cyclin-dependent kinase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07002
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 3480.3 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 4967.6 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 22400.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4KA catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47