lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccco1
InChIKey: HFFBXUKEJBJYEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.51, ALogP 2.58, HBA 8, HBD 2, PSA 123, QED 0.49
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1N
InChIKey: RQPNLQXHGVVKRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1277.18 nM (pChEMBL 5.889999866485596)
Descriptors: MW 220.23, ALogP 1.56, HBA 6, HBD 1, PSA 86.94, QED 0.85
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccccc1
InChIKey: IDOKXJMVJNWBTP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.39, ALogP 1.99, HBA 2, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): CNCCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIKey: CPIISYNSHPFAKQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 207.32, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21
InChIKey: OLGRAIQONDDWCX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.41, ALogP 4.3, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): Nc1ccc(C(CC(=O)O)n2cccc2)cc1
InChIKey: WENHWQURZXLMAE-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 230.27, ALogP 2.13, HBA 3, HBD 2, PSA 68.25, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CSc2nnnn2C)n(-c2ccccc2)n1
InChIKey: LUHNZPPVDSURQQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.39, ALogP 1.44, HBA 8, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): Cc1ccc(Sc2ccc(CN3CCCCC3)cc2[N+](=O)[O-])cc1
InChIKey: DMCGEDUQPQSKBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.46, ALogP 5.04, HBA 4, HBD 0, PSA 46.38, QED 0.56
Compound (SMILES): CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1
InChIKey: NPKMVXKPVVWNEY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.61, ALogP 1.15, HBA 7, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): Cc1oncc1C(S)=Nc1ccccc1
InChIKey: RBRBBRSFDQFJDL-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 218.28, ALogP 2.99, HBA 3, HBD 1, PSA 38.39, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1
InChIKey: NKWVGEQTYFCWMV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.27, ALogP 2.14, HBA 5, HBD 0, PSA 65.74, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: WIZLNTLMXHHOKH-RMKNXTFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.45, ALogP 2.11, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CCSc1nnc(NC(=O)Nc2cccc(C)c2)s1
InChIKey: HSKUAZICEDRLIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.41, ALogP 3.6, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Br
InChIKey: SMWXHOWVDWZHDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.35, ALogP 3.96, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: NBASXBUUNPZFKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NC1CCCC1
InChIKey: XBZGNPPKPQINHK-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 330.34, ALogP 1.49, HBA 5, HBD 3, PSA 113.18, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: SZPQTSUDPDNCAK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1
InChIKey: GADVRFSWDPZFDZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.4, ALogP 4.63, HBA 5, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(OC)n1
InChIKey: XAVAWWNXPLXTSS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/C=C/c2ccccc2)c(O)n1
InChIKey: WOXWXANRVYHERN-JMQWPVDRSA-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 279.34, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): NC(=O)C1CCCN(CCCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: AGBUDEYYSOKEAP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.56, ALogP 3.42, HBA 4, HBD 3, PSA 87.04, QED 0.47
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCCC2
InChIKey: LDLYKRKLWJUWHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): C1CCC(Nc2nc3nonc3nc2N2CCSCC2)C1
InChIKey: BJHGDBMVHPNALY-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 306.4, ALogP 1.92, HBA 8, HBD 1, PSA 79.97, QED 0.92
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N(CCO)Cc1ccccc1
InChIKey: AGFZURJKVLBPDF-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 403.51, ALogP 4.24, HBA 5, HBD 1, PSA 58.36, QED 0.5
Compound (SMILES): Cc1ccccc1CN(C)C(C)C(=O)Nc1ccccc1F
InChIKey: NZMSPTLXXXMNCW-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 300.38, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CCCc3ccccc32)CC1
InChIKey: JNHUBBLEJHRNQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.55, ALogP 5.19, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: IUFTXNNJGASZHB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 281.32, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHOCORNTSSVWOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.53, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: HDKOKYLSAJDNNA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.77, ALogP 1.55, HBA 3, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc[n+](CC(=O)Nc2ccccc2OC(F)F)c1.[Cl-]
InChIKey: RZSRXJZSUYYCKU-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 351.33, ALogP 2.39, HBA 4, HBD 1, PSA 68.51, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1
InChIKey: MLEDSVJOYKHDLB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 504.39, ALogP 2.38, HBA 6, HBD 2, PSA 121.81, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: MNOZDIQAOLEGBE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 3481 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.31, ALogP 3.81, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: GKTWZZIZYUEJMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 5.27, HBA 5, HBD 1, PSA 72.03, QED 0.74
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCCC2)N2CCN3CCCC3C2)cc1
InChIKey: LGHNSILAIFKICR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.54, ALogP 3.36, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1
InChIKey: UBCJLRFJJIVGJP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.38, ALogP 3.14, HBA 6, HBD 2, PSA 106.39, QED 0.61
Compound (SMILES): O=P(O)(CCc1ccccn1)CN1CCOCC1
InChIKey: OZWVVTCJUTWCLN-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 270.27, ALogP 1.18, HBA 4, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): Cc1cc(C)nc(NN=C(c2ccccc2)c2ccccc2)n1
InChIKey: CCBMGCPPZDFKPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.38, ALogP 3.96, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: VGYMXXSTOKFWQQ-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 475.32, ALogP 4.2, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ABUMZSAITJVKFU-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 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccccc1CCc1ccccc1
InChIKey: OOHGYDYKINSFCV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.86, ALogP 5.06, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCCc1cc(O)n2nc(CCc3ccccc3)nc2n1
InChIKey: KLXNFPCUAQSIIN-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.35, ALogP 2.57, HBA 5, HBD 1, PSA 63.31, QED 0.78
Compound (SMILES): CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N
InChIKey: PYLKIUBYVAMNEF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.42, ALogP 2.69, HBA 7, HBD 2, PSA 114.08, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc1C(=O)N(C)C
InChIKey: PFPGFEQXHHXPTR-FNORWQNLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.29, ALogP 4.11, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C3=CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1
InChIKey: VEAQKUASDDCJQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.86, ALogP 2.93, HBA 5, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1)CC2
InChIKey: SRHPZWYYOPXAHW-BDKUJZOCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1
InChIKey: JRJGVVIONXHSKN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.51, ALogP 5.2, HBA 4, HBD 2, PSA 71.34, QED 0.35
Compound (SMILES): CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIKey: VDUYGELMUIWSNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 3.31, HBA 7, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=Nc1sc(N)nc1-c1ccccc1
InChIKey: FULFPJPAOAKYPH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.55, ALogP 3.84, HBA 9, HBD 1, PSA 119.47, QED 0.56
Compound (SMILES): CCCC(=O)NCCc1cc(OC)c(OC)cc1Br
InChIKey: LHSJAIZXVFYXLO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.22, ALogP 2.93, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2nc1O
InChIKey: UKXKGSUKQGIYCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.59, ALogP 5.08, HBA 8, HBD 2, PSA 102.71, QED 0.15
Compound (SMILES): Cc1ccc(OCCCn2cc(C#N)c3ccccc32)cc1
InChIKey: NUVYOQWJTJKHIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.37, ALogP 4.29, HBA 3, HBD 0, PSA 37.95, QED 0.66
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12
InChIKey: IXYQKPGHXZWXEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.78, ALogP 3.02, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1OC
InChIKey: SLIVLYWWPZBMFM-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 458.52, ALogP 3.66, HBA 8, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(C)cc2)nc1N
InChIKey: FNOXDPQOAVFNOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.33, ALogP 1.03, HBA 6, HBD 1, PSA 90.87, QED 0.9
Compound (SMILES): O=C(CC1CCCCC1)NCCOc1ccccc1
InChIKey: KMPNLIOHBXIYLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.36, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2ccccc12)NC1CCCCC1
InChIKey: VPAMZWHEZVQTLK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 301.35, ALogP 3.32, HBA 2, HBD 4, PSA 94.22, QED 0.7
Compound (SMILES): CC(N)Cc1c[nH]c2c1ccc1ccccc12.Cl
InChIKey: HVTXXDLZXZZPDA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.31, ALogP 3.21, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1ccc(/C=C2/C(=O)N=C3SCCN32)cc1
InChIKey: MVOLPCRXKNAGJW-FLIBITNWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.32, ALogP 1.98, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HNZVFBBILISBFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.54, ALogP 2.8, HBA 6, HBD 3, PSA 100.19, QED 0.68
Compound (SMILES): COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2
InChIKey: MFMBOHMTFYYVAI-SSDOTTSWSA-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 252.27, ALogP 1.29, HBA 5, HBD 2, PSA 75.99, QED 0.85
Compound (SMILES): CC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIKey: BUBCAYLZOAGQAR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 498.61, ALogP 4.09, HBA 7, HBD 3, PSA 124.77, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: XHJXVCYQBGCTOK-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 390.42, ALogP 2.61, HBA 7, HBD 1, PSA 118.54, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1
InChIKey: LIXFRJCDSLOBKI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.74, ALogP 5.21, HBA 3, HBD 0, PSA 45.91, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1
InChIKey: JEMZGUAXODUYCV-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.8, ALogP 3.31, HBA 6, HBD 1, PSA 80.9, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc2ncccc12
InChIKey: JXDASSXQWMYQGN-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1004.7 nM (pChEMBL 6)
Descriptors: MW 186.21, ALogP 2.19, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2cc(C)c(C)cc2nc1Cl
InChIKey: XEWNBKSYGZGZEP-RIYZIHGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.77, ALogP 3.98, HBA 4, HBD 0, PSA 62.98, QED 0.37
Compound (SMILES): Cc1cccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)c1
InChIKey: LEAMTBZWLSFIAW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)cs1
InChIKey: AXSGNDXMKRYCMA-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 336.48, ALogP 3.68, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: ULZPTBQRPJKARJ-GXDHUFHOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.48, ALogP 5.82, HBA 6, HBD 1, PSA 78.92, QED 0.33
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)Cc2ccccc2)n1
InChIKey: LZURDMLQOREWEN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.38, ALogP 3.17, HBA 5, HBD 0, PSA 81.27, QED 0.5
Compound (SMILES): COC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: LZBLNQHIGVOQON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 0.6, HBA 6, HBD 1, PSA 84.42, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.O=C1CN(C(=O)CNCc2cccc(Cl)c2)c2ccccc2N1
InChIKey: VCMFIMGYHYERQZ-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 329.79, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccncc2)C(C#N)=C(N)O1
InChIKey: RADYSNNCVSUORP-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 280.33, ALogP 2.71, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIKey: WDNYVUHYGPZUQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1OC
InChIKey: KJEOJRDVEKHYOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.33, ALogP 2.13, HBA 7, HBD 1, PSA 95.18, QED 0.9
Compound (SMILES): N=C(CC(=O)Nc1ccc(F)c(Cl)c1)NOC(=O)c1cccs1
InChIKey: YCJPXMOBCLLPCJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.78, ALogP 3.21, HBA 5, HBD 3, PSA 91.28, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1
InChIKey: KUYQEPCJIUVECB-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 442.51, ALogP 3.66, HBA 5, HBD 0, PSA 70.83, QED 0.6
Compound (SMILES): Nc1c(C(=O)O)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12
InChIKey: IYHKHHSQLXZKTP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.4, ALogP 5.05, HBA 4, HBD 2, PSA 76.21, QED 0.53
Compound (SMILES): CCOCCCNC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: WIHJBNUHPNWHTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.4, ALogP 2.13, HBA 5, HBD 2, PSA 113.81, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1[N+](=O)[O-]
InChIKey: SENHUYOFHZJFBI-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 353.29, ALogP 1.78, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(C)o1
InChIKey: JFYLPHDCCLBCNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.28, ALogP 1.83, HBA 3, HBD 1, PSA 70.75, QED 0.87
Compound (SMILES): C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: JMNHDQNVPUOLIH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.57, ALogP 3, HBA 10, HBD 2, PSA 125.02, QED 0.27
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: BVXBJWVTOVRUOM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.25, ALogP 4.81, HBA 3, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIKey: MDODZBJUFLXFHR-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 80.48, QED 0.66
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BNRQFTXNNMMDBC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.11, ALogP 5.13, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c(N2CCCC2)nc1O
InChIKey: YJTSCFVWNUQYAE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.33, ALogP 1.74, HBA 7, HBD 1, PSA 88.96, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: KTEBKXNUVLNWDF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 3.55, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1
InChIKey: MMNHOCVCSUIZKM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.49, ALogP 2.59, HBA 5, HBD 1, PSA 91.84, QED 0.8
Compound (SMILES): COc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: YAQAMRXMQVIDBU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NCCN2C(=O)CSC2=O)n1
InChIKey: ZUBGHGXEACKPST-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 441.92, ALogP 2.04, HBA 8, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): COc1ccc(CCC(C)NCCc2ccccc2)cc1
InChIKey: MWKXGEKGFMPIAJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.42, ALogP 3.85, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCc1ccccc1-2
InChIKey: BXFNSQHNYYMDLV-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 377.47, ALogP 4.94, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2cc(C)ccc2C)nc2ccccc12
InChIKey: WJLOORLELDRJHW-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 360.49, ALogP 5.09, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: SRTUWFAWYHVDFJ-QHCPKHFHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 563.66, ALogP 4.57, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1
InChIKey: VETSUNZWTJUJCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.35, ALogP 2.41, HBA 4, HBD 1, PSA 59.29, QED 0.91