lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P50482
Assay: Inhibition of rabbit NHE2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of NHE5 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 64890 nM (pChEMBL 4.190000057220459)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  32130 nM (pChEMBL 4.493000030517578)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE-1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2379 nM (pChEMBL 5.624000072479248)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1781 nM (pChEMBL 5.75)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 7445 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 4208 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 7347 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62