lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-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 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human cyclin-dependent kinase 6 complex with a virus-encoded cyclin from herpesvirus saimiri (Vcyclin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-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 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: DRUGMATRIX: Protein Tyrosine Kinase, ERBB2 (HER2) enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: 3-oxoacyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D6
Assay: Inhibition of FabG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of FabI
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate upto 10 uM after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-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 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 5515 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Inhibition of aryl hydrocarbon receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsome using paclitaxel as substrate
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 3152 nM (pChEMBL 5.5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 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 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 6789 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE by Ellman's method
Measurement: Ki = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: Ki = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 4599 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-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 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 4659 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-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 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli incubated for 60 mins by tryptophan intrinsic fluorescence method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of TTR V30M mutant (unknown origin) assessed as acid-mediated protein aggregation inhibition ratio incubated for 1 week by absorbance method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of wild type TTR (unknown origin) expressed in Escherichia coli assessed as reduction in methanol-induced aggregation incubated for 60 min by absorbance method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Pup--protein ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNU7
Assay: Inhibition of Mycobacterium tuberculosis PafA expressed in Escherichia coli BL-21(DE3) assessed as inhibition of pup-ylation using Mtb PanB substrate by SDS-PAGE analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 9499.9 nM (pChEMBL 5.019999980926514)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17