lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIKey: LVASCWIMLIKXLA-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of NRF2 in human KYSE-70 cells
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.69, ALogP 1.88, HBA 6, HBD 2, PSA 84.22, QED 0.8
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21
InChIKey: ZCGOYQXWRQDKNB-BRRDBMODSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.62, ALogP 5.59, HBA 3, HBD 0, PSA 35.53, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1
InChIKey: HJJAYSSCWGUPKO-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-BLBXNVQISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: ZMGKLIJUSAOHFP-JHHOKDCISA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.59, ALogP 4.52, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: WXIPHGJGJFDRNH-AUSLDBMVSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 440.56, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21
InChIKey: NBQAKYWBUGUZTQ-JHHOKDCISA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.59, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: XQODGRWXBOXGGN-WRDKKKNXSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.64, ALogP 4.44, HBA 5, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21
InChIKey: ZYZIHJMWCSZLEQ-AUSLDBMVSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 456.56, ALogP 4.42, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
InChIKey: IYSYPCSSDZBWHN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: The specific binding of the radioactive ligand to the receptor was defined as the difference between total binding and nonspecific binding, determined in the presence of excess unlabeled ligand. [3H]-histamine was used as the ligand in this study and the affinity values were determined according to the Cheng-Prusoff equation.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.41, ALogP 3.67, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: DPRZKNDPFKQQOC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.39, ALogP 4.89, HBA 5, HBD 2, PSA 62.98, QED 0.55
Compound (SMILES): COc1cc2nc(Nc3cccc(F)c3)nc(N)c2cc1OC
InChIKey: WRXWGWYMQPFZIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): Cc1cc(C)c(CSC(=N)N)c(C)c1CSC(=N)N
InChIKey: JTFHJACDFMAMNL-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in HEK293T cells assessed as inhibition of radiolabeled 55Fe2+ uptake preincubated with compound for 5 mins followed by incubation with Fe2+ and radiolabeled 55Fe2+ for 15 mins at extracellular pH of 5.5 by scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 296.47, ALogP 2.87, HBA 4, HBD 4, PSA 99.74, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-NGVHFMBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1423.74
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf in human A375 cells assessed phosphorylation of ERK
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: KMNDFMMYEPEZNX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.36, ALogP 2.58, HBA 6, HBD 1, PSA 76.76, QED 0.64
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2C)c2ccccc21
InChIKey: QSXDXKQXUFBCJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1
InChIKey: XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 271.25, ALogP 3.2, HBA 4, HBD 4, PSA 92.22, QED 0.51
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: JSWWJFBOMZWQSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC
InChIKey: IIQIXHXVYQPPQM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YHAMQFKGUUSJMU-KGLIPLIRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.42, ALogP 0.32, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1
InChIKey: LQYDYWMFFKKSFD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO cells
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.35, ALogP 5.32, HBA 4, HBD 2, PSA 53.94, QED 0.45
Compound (SMILES): CCCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RYAZZWWVNUWKNB-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.41, ALogP 1.38, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIKey: RMYIJADBJGXIMY-ZWKOTPCHSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.51, ALogP 1.49, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PJYGFNKKYSSLPL-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.38, ALogP 0.99, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): Clc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: KLRNKMZSARWWTH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 350.81, ALogP 5.23, HBA 5, HBD 2, PSA 62.98, QED 0.52
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: ZOTVYWANHLMHHN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.5, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): OC(CNCc1ccccc1)Cn1c2ccccc2c2ccccc21
InChIKey: CDKKRSGGFNLVQB-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.43, ALogP 3.95, HBA 3, HBD 2, PSA 37.19, QED 0.56
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: FBWZAFQEOKNGQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 350.42, ALogP 3.97, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCO4)c1
InChIKey: MLUORATXQGKELU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.22, ALogP 4.3, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCO)c3ccccc3n2)c1
InChIKey: AJVRLCMAROWXQQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using [32P]-ssDNA by measuring D-loop formation incubated for 15 mins by gel electrophoresis method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.38, ALogP 2.79, HBA 7, HBD 3, PSA 88.53, QED 0.61
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: NFRPHQQIEMLXRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 358.2, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cc1ccccc1Cn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: BEKCHDAUQRKKOP-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7ChD (7 to 66 residues) (unknown origin) expressed in RIPL-BL21 (DE3)-CodonPlus competent cells assessed as compound/protein/FITC-labeled loop C of ANRIL ternary complex formation by fluorescence anisotropy assay
Measurement: Kd = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.35, ALogP 5.32, HBA 4, HBD 2, PSA 53.94, QED 0.45
Compound (SMILES): CC(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RHXRIFKSRQZGPE-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.43, ALogP 1.62, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12
InChIKey: DGSMEFWSLXFLQA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: WIHRUDKZTYLJLT-UHFFFAOYSA-N
Target: Neuropeptide Y-Y2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70424
Assay: Antagonist activity at rat NPY Y2 receptor expressed in HEK cells by [35]GTPgammaS assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): NC1CC1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): c1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: GKXREDWUTLNBPG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.26, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: COXVLBFQMLJUHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIKey: LVASCWIMLIKXLA-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of NRF2 in human A549 cells
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.69, ALogP 1.88, HBA 6, HBD 2, PSA 84.22, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-BLBXNVQISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
InChIKey: IYSYPCSSDZBWHN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H-4 Receptor Binding Assay: Histamine H-4 Receptor Binding Assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.41, ALogP 3.67, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2nc(Nc3cccc(F)c3)nc(N)c2cc1OC
InChIKey: WRXWGWYMQPFZIM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-NGVHFMBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1423.74
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: KMNDFMMYEPEZNX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.36, ALogP 2.58, HBA 6, HBD 1, PSA 76.76, QED 0.64
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2C)c2ccccc21
InChIKey: QSXDXKQXUFBCJW-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: JSWWJFBOMZWQSQ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC
InChIKey: IIQIXHXVYQPPQM-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YHAMQFKGUUSJMU-KGLIPLIRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.42, ALogP 0.32, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(O)c3ccc(Cl)c(Cl)c3)c3ccccc32)cc1
InChIKey: LQYDYWMFFKKSFD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO cells
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.35, ALogP 5.32, HBA 4, HBD 2, PSA 53.94, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIKey: RMYIJADBJGXIMY-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.51, ALogP 1.49, HBA 4, HBD 4, PSA 125.3, QED 0.44
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: ZOTVYWANHLMHHN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-substrate-inhibitor ternary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.5, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: FBWZAFQEOKNGQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of myc-tagged PAK4 (unknown origin) using histone H3 as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins in presence of [gamma-32P]ATP by autoradiographic method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 350.42, ALogP 3.97, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCO)c3ccccc3n2)c1
InChIKey: AJVRLCMAROWXQQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.38, ALogP 2.79, HBA 7, HBD 3, PSA 88.53, QED 0.61
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: NFRPHQQIEMLXRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 358.2, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12
InChIKey: DGSMEFWSLXFLQA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): NC1CC1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
InChIKey: IYSYPCSSDZBWHN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Histamine H1 Receptors Binding Assay: Affinities of the test compounds for peripheral human histamine H-1-receptors were assessed using receptor-binding assays. The specific binding of the radioactive ligand to the receptor was defined as the difference between total binding and nonspecific binding, determined in the presence of excess unlabeled ligand. [3H]-histamine was used as the ligand in this study and the affinity values were determined according to the Cheng-Prusoff equation.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.41, ALogP 3.67, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc2nc(Nc3cccc(F)c3)nc(N)c2cc1OC
InChIKey: WRXWGWYMQPFZIM-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 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-NGVHFMBMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1423.74
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: KKVYYGGCHJGEFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CCCOc1ccc(CSC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: KMNDFMMYEPEZNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.36, ALogP 2.58, HBA 6, HBD 1, PSA 76.76, QED 0.64
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)COc2ccccc2C)c2ccccc21
InChIKey: QSXDXKQXUFBCJW-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 396.54, ALogP 3.01, HBA 6, HBD 2, PSA 66.41, QED 0.55
Compound (SMILES): CCOC(=O)c1c(CSC(=N)N)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: XEYANNMNRFTJKP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 490.38, ALogP 4.62, HBA 7, HBD 2, PSA 107.4, QED 0.23
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
InChIKey: JSWWJFBOMZWQSQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: RKGNQBHEDRIANC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): COc1cc2nc(Nc3ccc(F)cc3)nc(N)c2cc1OC
InChIKey: IIQIXHXVYQPPQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.32, ALogP 3.11, HBA 6, HBD 2, PSA 82.29, QED 0.77
Compound (SMILES): C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIKey: VMOSPCSOWBEFCJ-ACGXNFJMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.53, ALogP 5.04, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: ZOTVYWANHLMHHN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-inhibitor binary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.5, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: XVEBRLBGCRNIRF-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 314.39, ALogP 5.53, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21
InChIKey: FZFXKVXUQPPZJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12
InChIKey: DGSMEFWSLXFLQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length ABL1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-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 = 9443.2 nM (pChEMBL 5.03000020980835)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: AGJZCWVTGOVGBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 100 uM) in Xenopus laevis oocytes
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 327.45, ALogP 5.04, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67