lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(Cn1ccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: JGJOCYKOFLNFKC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.33, ALogP 3.41, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): C/C(=N\NC(=N)N)c1cccc(/C(C)=N/NC(=N)N)c1
InChIKey: OEBLRFIWEVKLAD-ZEELXFFVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 274.33, ALogP 0.1, HBA 4, HBD 6, PSA 148.52, QED 0.26
Compound (SMILES): Cc1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1
InChIKey: AEHGTZRFVOZVLJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: LVDCGGJQSCVQAI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN1CCc2ccc(O)cc2C(c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human MAO-A
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): NCC1CC1(F)c1ccccc1
InChIKey: UBFLOJTVCOJNTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): c1ccc(CCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: UWQNTLVHUVARDK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition of 4-Methylumbelliferyl beta-D-glucopyranoside as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIKey: CXNZLOIPQFMHLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from ER in human MCF7 cells after 18 hrs by microbeta scintillation counting method
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 492.04, ALogP 7.02, HBA 5, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: LIHCKGZEDBNUJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: CAFPZIPDWWVNRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)C)c21
InChIKey: LUAGXUFRPKJMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: JGGDRYMPCVSLML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): c1cncc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: DRPQDKIQVZBZQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13539 nM (pChEMBL 4.869999885559082)
Descriptors: MW 306.37, ALogP 3.28, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 2228.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): N=C(N)NCCCCCCCCCCNC(=N)N
InChIKey: OZZMUVKANAPKGI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.4, ALogP 1.07, HBA 2, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1
InChIKey: YIMZVETVJULTMF-VITNCHFBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.66, ALogP 5.56, HBA 5, HBD 0, PSA 35.53, QED 0.23
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1
InChIKey: VUHTYJDJRISPLZ-OTBAGVBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: ASMXXROZKSBQIH-VITNCHFBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: SOSYXEPELJIJHZ-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: MADRIHWFJGRSBP-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for the inhibition against angiotensin converting enzyme (ACE) from rabbit lung
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): OC(Cn1ccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: JGJOCYKOFLNFKC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 280.33, ALogP 3.41, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: LVDCGGJQSCVQAI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN1CCc2ccc(O)cc2C(c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): c1ccc(CCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: UWQNTLVHUVARDK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: LIHCKGZEDBNUJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: CAFPZIPDWWVNRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)C)c21
InChIKey: LUAGXUFRPKJMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: JGGDRYMPCVSLML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): N=C(N)NCCCCCCCCCCNC(=N)N
InChIKey: OZZMUVKANAPKGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 256.4, ALogP 1.07, HBA 2, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: LVDCGGJQSCVQAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN1CCc2ccc(O)cc2C(c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: LIHCKGZEDBNUJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: CAFPZIPDWWVNRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: JGGDRYMPCVSLML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-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 = 210.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): N=C(N)NCCCCCCCCCCNC(=N)N
InChIKey: OZZMUVKANAPKGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.4, ALogP 1.07, HBA 2, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: LVDCGGJQSCVQAI-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CN1CCc2ccc(O)cc2C(c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: LIHCKGZEDBNUJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation after 60 mins by luminescence assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): CN1CCc2ccc(O)cc2C(c2ccccc2)C1
InChIKey: DNNMNDDMPUSDQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 253.34, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 19416 nM (pChEMBL 4.710000038146973)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-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 = 12223.9 nM (pChEMBL 4.909999847412109)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-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 = 5215.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1
InChIKey: QSQQPMHPCBLLGX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: VLWMQPYZWJBDPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81