lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-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 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-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 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: Ki = 6814.1 nM (pChEMBL 5.170000076293945)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]Endothelin-1 from human recombinant ETB receptor expressed in CHOK1 cells after 2 hrs
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-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 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-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 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 2740.9 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]Endothelin-1 from human recombinant ETA receptor expressed in CHOK1 cells after 2 hrs
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-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 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 783.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to human ETA receptor by radioligand displacement assay
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 549.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-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 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 3393.5 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to human ETA receptor by radioligand displacement assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-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 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards opioid receptor kappa 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-CCL3 from human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-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 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-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 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-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 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Bnding affinity in membrane of CHO cell stably expressing recombinant human Adenosine A3 receptor using [3H]8-ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-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 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 2159.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2491.95