lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at the mutant MC4R I125L expressed in HEK293 cells by cAMP accumulation
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat liver cytosolic TrxR1 by spectrophotometry
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-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 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Mus musculus
UniProt: P39654
Assay: Inhibition of 15-LOX-mediated lipid oxidation in 10% C57BL/6J mouse plasma
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-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 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Displacement of [3H]9-cis-RA from retinoic X receptor gamma
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at the mutant MC4R I291A expressed in HEK293 cells by cAMP accumulation
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-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 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-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 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 16970.5 nM (pChEMBL 4.769999980926514)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-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 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged c-Src kinase domain using AEEEIYGEFEAKKKK as substrate pre-incubated for 10 mins before substrate addition measured after 30 mins by Transcreener ADP2 FI Assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from rat salivary gland adrenergic alpha 1A receptor after 45 mins by liquid scintillation counter
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-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 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards 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 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-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 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-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 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-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 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-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 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-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 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human full-length N-terminal SNAP-tagged alpha1A adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 10 mins followed by agonist addition by fluo-4 AM dye-based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonistic activity against mice melanocortin 4 receptor using [125I][NDP]-R-MSH as radioligand in a membrane filtration assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-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 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-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 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-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 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK10
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human full-length N-terminal SNAP-tagged alpha1B adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 10 mins followed by agonist addition by fluo-4 AM dye-based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-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 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Substrate competitive inhibition of FTO (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-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 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-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 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoic X receptor alpha
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-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 = 20596.2 nM (pChEMBL 4.690000057220459)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at human full-length N-terminal SNAP-tagged alpha1D adrenoceptor expressed in HEK293 cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 10 mins followed by agonist addition by fluo-4 AM dye-based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-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 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6