lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-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 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 20749.1 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor expressed on CHO cell
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-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 = 6042.1 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant CA 3 assessed as CO2 hydration by stopped flow kinetic assay
Measurement: Ki = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1-mediated rhodamine 123 efflux in mouse L5178 cells expressing human MDR1 after 20 mins by FACS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor of RBL-2H3
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-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 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in CHO cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): NS(=O)(=O)O
InChIKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 1111 nM (pChEMBL 5.953999996185303)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-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 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine)
Measurement: IC50 = 7479.9 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells
Measurement: Ki = 5623 nM (pChEMBL 5.25)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8649 nM (pChEMBL 5.059999942779541)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 3195.3 nM (pChEMBL 5.5)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]-cAMP after 30 mins by liquid scintillation counting
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 1806.1 nM (pChEMBL 5.739999771118164)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MIBNONCHNQYLDV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from adenosine A3 receptor in bovine cortical membranes with 20 nM DPCPX
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 517.71, ALogP 1.31, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from recombinant human beta2 adrenoceptor expressed in HEK293T cells in presence of 100 uM boric acid
Measurement: Ki = 3802 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-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 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 2605.4 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-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 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-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 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenoceptor expressed in HEK293T cells assessed as increase in IBMX-induced cAMP accumulation using [3H]-cAMP after 30 mins by liquid scintillation counting in presence of 100 uM boric acid
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human D1 receptor expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist 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 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1
InChIKey: QOTBQNVNUBKJMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 228.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc2ccc(=O)oc2cc1O
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4403 nM (pChEMBL 5.360000133514404)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8999.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 1054.6 nM (pChEMBL 5.980000019073486)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31