lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-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 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-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 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1
InChIKey: USBKPWRTJAXTBS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin receptor tyrosine kinase domain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as pRB fragment (773 to 928) phosphorylation using [33P]gamma-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 by anhydride modified Cantharidin analogues
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-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 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Binding constant for full-length PAK3
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein phosphatase 1 was determined
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-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 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-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 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for full-length PCTK2
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration against protein phosphatase 2A was determined
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-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 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07002
Assay: Binding constant for full-length PCTK3
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against recombinant Protein phosphatase 1
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-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 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-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 = 9800.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding constant for full-length PDPK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease in vitro
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-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 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-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 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H] CGS 21680 from rat hippocampus adenosine A1 receptor
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-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 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Binding constant for full-length PFTK1
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-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 1449.27
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-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 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: binding in membrane vesicle from CEM/VLB100 cells
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: Binding constant for full-length PHKG1
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition Assay: Inhibition of various kinase enzyme.
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84