lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1scc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: ZVUPMFXOKKTVQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.56, ALogP 4.73, HBA 6, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): CCCn1c(C(=O)c2ccc(OC)cc2)nc2ccccc21
InChIKey: JKPNGIGYADEAGR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.35, ALogP 3.69, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): O=C1C=C(Nc2ccccc2)CC(c2ccccc2)C1
InChIKey: TWQANWHARNYQGO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.34, ALogP 4.13, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3cccnc3)c2C1=O
InChIKey: RNTGJUSWRMBRNC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.34, ALogP 1.94, HBA 4, HBD 1, PSA 71.53, QED 0.92
Compound (SMILES): COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: VZKNXFDTNCFWBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.54, ALogP 5.55, HBA 6, HBD 1, PSA 73.86, QED 0.37
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(F)c1
InChIKey: CEIBCSUDTMIZAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1
InChIKey: QNZDZCNELRLTIN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.32, ALogP 3.5, HBA 6, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1ccc(F)cc1
InChIKey: PZBHINIWJWRIFJ-RVDMUPIBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.36, ALogP 4.47, HBA 6, HBD 1, PSA 118.15, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIKey: YWIAAECEYCRWIL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.51, ALogP 3.12, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NYABCCQKOLQGOX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.88, ALogP 3.35, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1cccnc1
InChIKey: UNVFOAJJZCQEQM-RVDMUPIBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 3.42, HBA 4, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccc2c(c1)OCO2
InChIKey: SPPJTOLFXXDBPU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.44, ALogP 2.35, HBA 8, HBD 2, PSA 102.44, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: QUDYTZKUPXZVCE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.59, ALogP 4.05, HBA 6, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC1CCCCC1
InChIKey: LEZAXQIYUVTLNM-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 359.38, ALogP 3.31, HBA 6, HBD 1, PSA 122.33, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21
InChIKey: XYZJCXRWEAEYSU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.35, ALogP 1.51, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](C2CC2)[C@@H]1CCCO
InChIKey: RODGJAMFYYLOQA-MPGHIAIKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.43, ALogP 1.54, HBA 5, HBD 1, PSA 68.23, QED 0.76
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc43)c21
InChIKey: XMDMDYLHHDVQAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.32, ALogP 3.11, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIKey: OFXRMPOQLXEYAT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.49, ALogP 3.05, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIKey: WTKVYLJBBHLUIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 1.85, HBA 5, HBD 1, PSA 108.13, QED 0.77
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)CC(C)O1
InChIKey: HNMULCWIQZVHCA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.52, ALogP 1.9, HBA 6, HBD 2, PSA 118.8, QED 0.76
Compound (SMILES): Cc1cc(-c2sccc2Br)nc(-n2cccc2)n1
InChIKey: VQIMBKUYHUCYOX-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 320.22, ALogP 4.07, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: UVTRXKJFSCMLHJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 252.25, ALogP 1.05, HBA 5, HBD 2, PSA 114.91, QED 0.48
Compound (SMILES): Br.Cc1c(-c2ccc(O)cc2)nc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: FVQUDKUFZXHIEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.44, ALogP 5.14, HBA 5, HBD 1, PSA 63.31, QED 0.47
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12
InChIKey: WJLUQCLZFZFMJY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.31, ALogP 2.13, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Sc1nc2ccccc2c2nc(-c3cccnc3)nn12
InChIKey: ZDKZWECXGIPGSL-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 279.33, ALogP 2.63, HBA 6, HBD 1, PSA 55.97, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)cc2n1
InChIKey: MXQALTYOKYPNLT-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.24, ALogP 3.48, HBA 5, HBD 0, PSA 48.01, QED 0.63
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(Oc2cccnc2)CC1
InChIKey: WFQCNFVRHZBMQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.41, ALogP 4.35, HBA 6, HBD 0, PSA 77.69, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccc(Cl)cc1
InChIKey: PTZRHJKDNQVHKV-RQZCQDPDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 449.94, ALogP 4.21, HBA 6, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: MNCJUXXRKHTSPH-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.41, ALogP 3.61, HBA 5, HBD 2, PSA 108.26, QED 0.49
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: JGTQEDOFWWHFAS-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 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c1
InChIKey: HCMLILRISPBUGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.51, ALogP 2.95, HBA 9, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): O=C(O)C1CCN(C(=O)c2scc3c2OCCO3)CC1
InChIKey: YIRDTHLWXGZYPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.33, ALogP 1.46, HBA 5, HBD 1, PSA 76.07, QED 0.89
Compound (SMILES): CC(C)c1ccc(NNC(=O)C2CCC2)cc1
InChIKey: QLZCGVNMWSCDIC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.33, ALogP 3.05, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccc(C)cc3)n2)cc1
InChIKey: TWIKSTWKLSKDSY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.52, ALogP 4.95, HBA 5, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): CCCCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12
InChIKey: NANHNSVFVZOFPT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.88, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(C)c(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: SFNJGRAGQCSTLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.1, HBA 6, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12
InChIKey: RHBHSSATSWYCRG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.47, ALogP 2.97, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): CCc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIKey: BREWIGUILFLOSG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 431.54, ALogP 3.91, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SMJWNXMDSOFBPI-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Cl.OC(COc1ccc2c(c1)OCO2)CN1CCc2ccccc2C1
InChIKey: AZQZGCRTSPGPIA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 2.21, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): O=C(NC(Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: HBMOUXJJYPOSOM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.35, ALogP 4.96, HBA 4, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): COc1ccc(C(S)=NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YBADJOHPHLOMIL-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 335.45, ALogP 3.11, HBA 4, HBD 1, PSA 55.73, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(O)CN1CCOCC1
InChIKey: KRPPDJHRNRJDAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67536 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.32, ALogP -0.02, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3ccc(OC)cc3)=NO2)cc1
InChIKey: BDJZDFVNWBMFJO-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 340.38, ALogP 2.51, HBA 5, HBD 1, PSA 69.15, QED 0.88
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccccn1
InChIKey: XQMWKJFRCKCREE-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 369.24, ALogP 2.65, HBA 4, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)NCC(C)C)cc1
InChIKey: CPABGRYUYDOHDX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.3, ALogP 2.47, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnccn1
InChIKey: RMPGVXROEJRFMZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.21, ALogP 2.63, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1
InChIKey: MDOIIYGQVCFJMK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.35, ALogP 3.16, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1
InChIKey: MKKFVEJDALWOPX-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.76, ALogP 1.47, HBA 6, HBD 2, PSA 101.28, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)on3)c2=O)cc1OC
InChIKey: WODHTYOJXCNXJX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.42, ALogP 2.1, HBA 9, HBD 1, PSA 117.59, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIKey: IMJVZFQSPXGMTJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.98, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CC1=C(C#N)C(c2cn(-c3ccccc3)nc2-c2cccs2)C(C#N)=C(C)N1
InChIKey: KWILKENFFGHBGZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.48, ALogP 4.88, HBA 6, HBD 1, PSA 77.43, QED 0.7
Compound (SMILES): Cc1ccccc1-n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIKey: IDJAKSPDYNCANX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.26, ALogP 3.15, HBA 6, HBD 0, PSA 104.1, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(-n2cnc3ccccc32)n1
InChIKey: LFVMHNASFKDHSM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.27, ALogP 4.09, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)C3CC3)c3nc4ccccc4nc23)cc1
InChIKey: JKXROJBYNHLCPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.48, ALogP 2.79, HBA 7, HBD 2, PSA 119.97, QED 0.52
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)c1N
InChIKey: QWWSELYTPFGPAE-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 431.45, ALogP 1.52, HBA 7, HBD 3, PSA 144.55, QED 0.49
Compound (SMILES): CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)CC(C)C
InChIKey: IOFHZGFMLRIMOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 508.69, ALogP 2.32, HBA 6, HBD 1, PSA 99.26, QED 0.44
Compound (SMILES): CCc1nc(N2CCCCC2C)c2oc3ccccc3c2n1.Cl
InChIKey: XJSAKDXHWZTZEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 4.32, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1
InChIKey: DZSMHZZYCBEGAC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 2.68, HBA 6, HBD 1, PSA 82.27, QED 0.93
Compound (SMILES): CCn1cc(C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccc(C)nc21
InChIKey: RZWJNGMLJHVWQP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.53, ALogP 2.71, HBA 9, HBD 1, PSA 117.22, QED 0.42
Compound (SMILES): CCCCc1nc2cc(C(=O)N(C)C3CCOCC3)ccc2o1
InChIKey: HEHRXDWCFCTTFG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.4, ALogP 3.42, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(NCCc3ccccn3)c2c1C
InChIKey: NXAVVJUNYNELPG-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 356.45, ALogP 3.53, HBA 7, HBD 1, PSA 77, QED 0.68
Compound (SMILES): CCCCCCCc1c(O)nc(SCCN(C)C)nc1O.Cl
InChIKey: BYCNWJPZSBSKJU-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 313.47, ALogP 3.05, HBA 6, HBD 2, PSA 69.48, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: QQNILPRNDUTMRY-QPJJXVBHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.27, ALogP 3.55, HBA 5, HBD 1, PSA 114.96, QED 0.58
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2
InChIKey: SLJJDNVLRXXVSF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 3.18, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIKey: AYEYMGXVPYEVOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.53, ALogP 3.7, HBA 6, HBD 1, PSA 113.61, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ncnc3sccc23)cc1
InChIKey: KHCCAFWAFKWTTB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.3, ALogP 3.79, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: SYPVSDULPPCGLN-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 422.32, ALogP 2.72, HBA 6, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl
InChIKey: FZUXLTALLYHROF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.25, ALogP 4.49, HBA 5, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: MNLWPRCSLKEXRT-YDHFHHHVSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.45, ALogP 4.01, HBA 2, HBD 0, PSA 24.19, QED 0.53
Compound (SMILES): C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1
InChIKey: XMTUKCOKLQMUHG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 2.25, HBA 7, HBD 1, PSA 93.14, QED 0.4
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: HXVLXVBIEVNEAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.5, ALogP 2.98, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: FYVVOTOBEZRWRG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 406.53, ALogP 2.58, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Nc1ccc[n+](Cc2ccccn2)c1.[Br-]
InChIKey: PBROOCXVDYKBJH-UHFFFAOYSA-M
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 186.24, ALogP 1, HBA 2, HBD 1, PSA 42.79, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O
InChIKey: RXUSSKXDZAVMFJ-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 289.29, ALogP 1.29, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: MYNUYQKSVGVYJH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.59, ALogP 3.31, HBA 6, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Oc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1
InChIKey: WNAGYBFIBKZGNK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.52, ALogP 6.66, HBA 5, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: BIAZTXYRCOOQTL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.43, ALogP 2.31, HBA 5, HBD 0, PSA 68.31, QED 0.79
Compound (SMILES): CCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIKey: OLQJVXFSFSZYOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.45, ALogP 4.29, HBA 5, HBD 0, PSA 60.17, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccccc2)ccc1Cl
InChIKey: BQLSTYVUFWUXBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.88, ALogP 2.31, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N1CCN(C2CCCC2)CC1.Cl
InChIKey: JRXUAYUMYUUNEP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.54, ALogP 3.22, HBA 6, HBD 0, PSA 50.08, QED 0.76
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3)ccc21
InChIKey: ZDOCDDUODADRCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.41, ALogP 5.08, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1
InChIKey: FPEWCNNOXSOPLB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.65, ALogP 3.25, HBA 6, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): Nc1nn2c(O)c3c(nc2c1N=Nc1ccc(Cl)cc1)CCCC3
InChIKey: AHAXNFPMQFNVNG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.79, ALogP 3.96, HBA 7, HBD 2, PSA 101.16, QED 0.69
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccc(Cl)cc1
InChIKey: YMLQUSULRKRLFJ-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 395.85, ALogP 3.13, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COCCCNC(=O)/C=C/c1cccc(Cl)c1
InChIKey: XRCUVMHEQPENRU-VOTSOKGWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.73, ALogP 2.51, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Cc1ccc2c(N)c(C#N)sc2n1
InChIKey: FRPUSNBCUUHWOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.24, ALogP 2.06, HBA 4, HBD 1, PSA 62.7, QED 0.69
Compound (SMILES): CCOC(=O)c1c(O)nc2ccc(Cl)c3c2c1-c1ccccc1C3=O
InChIKey: CELQOEJPNANKNS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.76, ALogP 3.98, HBA 5, HBD 1, PSA 76.49, QED 0.55
Compound (SMILES): COc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
InChIKey: TWJQDPHAROWGOP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39