lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cells co-expressing Galpha16/Gqs5/Gqo5/Gqi9 assessed as increase in calcium mobilization measured for 20 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human cloned SPHK2 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radioligand, in cloned mammalian receptors expressed in CHO-K1 cells
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 15 mins followed by [35S]GTPgammaS addition and measured 45 mins by liquid scintillation spectrometric method
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig brain
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 4.6 after 15 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human N-terminal epitope tagged/C-terminal eYFP-fused FLAG-tagged GPR84 expressed in Flp-In TREx 293 cell membranes assessed as inhibition of forskolin-induced cAMP production measured after 30 mins by HTRF assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-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 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-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 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human N-terminally HA-tagged GPR84 expressed in CHO cells co-expressing Gqi5 assessed as inhibition of forskolin-induced cAMP accumulation by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Protection against Bacillus anthracis lethal toxin-mediated cytotoxicity in mouse RAW264.7 cells assessed as change in viability after 24 hrs by WST1 dye reduction assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding effinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in membranes from brain minus cerebellum
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-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 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human Gi1alpha-coupled GPR84 expressed in baculovirus infected Sf9 insect cells assessed as stimulation of [35S]GTPgammaS binding measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-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 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-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 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-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 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at full length human PPARG expressed in African green monkey COS7 cells assessed as increase in receptor activation incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-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 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-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 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPARG LBD (unknown origin) by Fluormone Pan-PPAR Green tracer based TR-FRET assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 using FAM-RHKK(tri-fluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 656.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-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 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 using FAM-RHKK(tri-fluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 after 25 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-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 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61