lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VKLZZLZBPDMKQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.41, ALogP 0.94, HBA 5, HBD 2, PSA 122.28, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)N1C(C)CCCC1C
InChIKey: QWXQWYVYFNCHRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.35, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)o1
InChIKey: FOACFXTXPILNTE-UDWIEESQSA-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 466.49, ALogP 2.95, HBA 8, HBD 1, PSA 115.15, QED 0.3
Compound (SMILES): CCCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1
InChIKey: JHQYZSSNCKRLGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.41, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: SDKZEZKPAIDMCI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.55, ALogP 4.38, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1cccc(F)c1
InChIKey: ULJOEFPNLGSQAJ-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 365.41, ALogP 4.72, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccs1
InChIKey: SMLGQIHPINVCOH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.55, ALogP 4.42, HBA 7, HBD 1, PSA 83.22, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccn1
InChIKey: ZQOVZAXUKZGXKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.35, ALogP 3.88, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccc(C(=O)OC)o3)nc2c1
InChIKey: WHXZEVYOZDYIBA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.38, ALogP 3.63, HBA 6, HBD 1, PSA 77.35, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c[nH]nc2c1)c1ccccc1
InChIKey: RTTZPLJQEYPLQB-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 273.32, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c1.Cl
InChIKey: VZZFTJKFDMIJJO-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 383.49, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: NDUWSYNOQKQGKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.53, ALogP 3.29, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCCNC(=O)Cn1c(=O)oc2ccccc21
InChIKey: NHEWKZZFWOSQOO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 234.25, ALogP 1.12, HBA 4, HBD 1, PSA 64.24, QED 0.86
Compound (SMILES): CCN(CC)C(=O)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: GYLBVLBAFLMELV-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 364.45, ALogP 3.77, HBA 4, HBD 0, PSA 51.54, QED 0.45
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCC(CCC(=O)Nc2cccc(OC)c2)CC1
InChIKey: GFCPHMXLGUCPOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.49, ALogP 3.83, HBA 5, HBD 1, PSA 84.67, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1
InChIKey: WKBGLKXXAOQOFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.38, ALogP 2.59, HBA 7, HBD 1, PSA 121.12, QED 0.56
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: RFLWGPHOIWGFLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.45, ALogP 3.66, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1
InChIKey: UMUMJTZVUNVLSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.39, ALogP 1.38, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccc(N)nc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: IEFOVQIVXFYKBQ-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 430.39, ALogP 4.2, HBA 5, HBD 3, PSA 106.34, QED 0.56
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2ccccc2OC)cc1
InChIKey: FDZNMAQNQLVDKN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCC(=O)N1CCc2ccccc21
InChIKey: SNKJLVMFPQVHKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.43, ALogP 3.43, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)NP(=S)(Oc1ccccc1)Oc1ccccc1
InChIKey: MICAGQFMDSSFTO-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 426.46, ALogP 2.86, HBA 6, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3cc(C)ccc3n2)cc1
InChIKey: LAFATTGADNGEPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.45, ALogP 5.17, HBA 7, HBD 0, PSA 108.63, QED 0.16
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1[S+]2[O-].Cl
InChIKey: FUVPJPVUTNZEIF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.54, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CC1CN(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC(C)O1
InChIKey: GZCBPCGRCGQXFC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 337.33, ALogP 0.97, HBA 7, HBD 1, PSA 125, QED 0.38
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(C(C)CC)cnc21
InChIKey: IYVRFRDBQGMBLA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 4.07, HBA 6, HBD 0, PSA 65.6, QED 0.54
Compound (SMILES): CCOC(=O)CNC(=O)c1sc(NC(=O)/C=C/c2ccccc2)nc1C
InChIKey: RYNURAKYSLCLAP-MDZDMXLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.43, ALogP 2.4, HBA 6, HBD 2, PSA 97.39, QED 0.57
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1
InChIKey: WVBLKJAJBNESOW-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 346.38, ALogP 1.55, HBA 6, HBD 0, PSA 69.59, QED 0.83
Compound (SMILES): CC(C)OC(=O)C(C)Nc1ccc(F)c(Cl)c1
InChIKey: LVZPYQMBOPESIL-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 259.71, ALogP 3.23, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCC(=C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1
InChIKey: FYRNLYAWMQKHCA-MNDPQUGUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.53, ALogP 4.22, HBA 4, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): CN(CC(=O)ONC(=N)c1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: BGVSMMWKPHSLGQ-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 417.27, ALogP 2.08, HBA 6, HBD 2, PSA 112.45, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: DZESWQADJGZDFL-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 388.54, ALogP 3.08, HBA 6, HBD 1, PSA 71.69, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)nc(S)c2C#N)cc1
InChIKey: JHAQXWFIUAKEPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 4.88, HBA 3, HBD 1, PSA 36.68, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCC1CCCO1
InChIKey: DCXBWEUFTGLSOM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.53, ALogP 2.7, HBA 7, HBD 1, PSA 105.02, QED 0.51
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc2c1C(=O)NC2=O
InChIKey: BVRUKBGPOJFKMV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.34, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(-c2ccc(OC)cc2)c(=O)c2ccc(C(=O)NCc3ccc(C)cc3)cc21
InChIKey: WROGQFSPAPCTDC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.61, ALogP 3.31, HBA 7, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIKey: IHSWVBMFBYVEGH-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.21, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)cc2CC1C
InChIKey: JDXRXWWEXLIYOU-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 469.61, ALogP 3.64, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: QDMCPTMTUOFPTH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 423.92, ALogP 2.66, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIKey: IRMHGGHBPSIIQW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.95, ALogP 2.73, HBA 5, HBD 1, PSA 93.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: FOOUKIQORRZFQJ-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 394.93, ALogP 2.76, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1
InChIKey: SOHDLQURRSVBNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.57, ALogP 2.96, HBA 5, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)o1
InChIKey: AGFOJTLJVNYWQO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 265.31, ALogP 2.19, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
InChIKey: NSKQPWDRULQQDX-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 361.4, ALogP 2.65, HBA 6, HBD 1, PSA 80.12, QED 0.66
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)C(=O)c1cccnc1
InChIKey: CHLNLMHGMDJDAF-GDNBJRDFSA-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 341.36, ALogP 2.93, HBA 6, HBD 0, PSA 74.72, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)NC(c1ccccc1)c1ccccc1
InChIKey: ZBJSUXDVZFYNAH-WYMLVPIESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.26, ALogP 4.96, HBA 2, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DEGSYVNHGJDMLH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.38, ALogP 0.69, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)CN(C)C(=O)N3)c1
InChIKey: IVLUHQWKMDBVTN-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 313.31, ALogP 2, HBA 5, HBD 2, PSA 91.76, QED 0.85
Compound (SMILES): COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-CQSZACIVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(Cl)c(C)c2)N2CCCCC2)cc1
InChIKey: CRAOTSUSWDADJO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.95, ALogP 4.38, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)NC(c1ccccc1)NC3=O
InChIKey: GNDMLCUXPQZVBC-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 473.55, ALogP 5.31, HBA 7, HBD 2, PSA 89.55, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: LOUXQBLNNNNEHB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 439.58, ALogP 3.83, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C
InChIKey: SUOVVFCTAUWSAS-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 368.44, ALogP 3.37, HBA 6, HBD 1, PSA 78.27, QED 0.75
Compound (SMILES): Cc1nc(Cl)c(C#N)c2c1CCCC2
InChIKey: FYNCNVGZPPZNPY-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 206.68, ALogP 2.79, HBA 2, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C(F)(F)F
InChIKey: HIZWCIMRJUGIGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.24, ALogP 2.29, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COc1ccc(NC2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIKey: LMCFSCLXZHFKSH-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 341.32, ALogP 2.35, HBA 6, HBD 1, PSA 101.78, QED 0.51
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: HTNNJUHXAUHGLY-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 388.42, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): Cc1cc(O)nc(SCc2cccc3cccnc23)n1
InChIKey: WWQDWEWPBYEPRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.36, ALogP 3.33, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: REGTTWAVUJCVDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.28, ALogP 2.26, HBA 8, HBD 1, PSA 142.43, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1
InChIKey: ZXRDSEKYRJQASD-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 348.43, ALogP 3.96, HBA 4, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnccn1
InChIKey: CSWVBGLASBJOBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.38, ALogP 0.75, HBA 6, HBD 1, PSA 101.49, QED 0.87
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1Br
InChIKey: SVHQROLGRUFHQQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.45, ALogP 3.99, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: NSDWJQFPGRATOX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.01, ALogP 4.11, HBA 7, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1
InChIKey: YYAVTQOFVXRBHL-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 412.29, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCC(N2CCCC2)CC1
InChIKey: VDBPDNPJYAIZBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.56, ALogP 3.65, HBA 5, HBD 0, PSA 62.47, QED 0.59
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HRSUAKDDZBRPOA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.4, ALogP 2.06, HBA 8, HBD 2, PSA 131.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: JQKYQXQJCJPZPX-JLHYYAGUSA-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 408.38, ALogP 6.27, HBA 3, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): N#Cc1cccc(-n2nnnc2-c2ccc3c(c2)OCO3)c1
InChIKey: COTDLAVPRIRNBA-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 291.27, ALogP 1.93, HBA 7, HBD 0, PSA 85.85, QED 0.72
Compound (SMILES): Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIKey: YJKJJNYITUWYHD-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 413.53, ALogP 3.53, HBA 8, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)c(C)c1
InChIKey: TVBFVMGQBSLLGO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.59, ALogP 4.24, HBA 5, HBD 2, PSA 104.54, QED 0.49
Compound (SMILES): Cn1c(Oc2ccccc2)c(C=O)c2ccccc21
InChIKey: QGCSITWXJMWQDS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 3.78, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COc1ccccc1OP(=O)(Nc1cccnc1)Oc1ccccc1OC
InChIKey: CATMPNYYRHCCIS-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 386.34, ALogP 4.78, HBA 6, HBD 1, PSA 78.91, QED 0.56
Compound (SMILES): NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1
InChIKey: HVYSIKFXKMOHRB-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 479.63, ALogP 2.44, HBA 8, HBD 1, PSA 120.41, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
InChIKey: YDKVJJAUDIXXIU-XNTDXEJSSA-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 495.54, ALogP 4.48, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: TWAMJCSLQGVERC-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 479.53, ALogP 2.91, HBA 7, HBD 0, PSA 96.44, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2-c2ccc(F)cc2)c1
InChIKey: QFPWHIKBYKKYMB-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 582.68, ALogP 3.63, HBA 8, HBD 2, PSA 126.29, QED 0.27
Compound (SMILES): CCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC
InChIKey: IMSLDUZXRQTEII-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.35, ALogP 1.7, HBA 6, HBD 0, PSA 70.42, QED 0.84
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: LYZPFFIQSNDTKV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.4, ALogP 4.1, HBA 7, HBD 0, PSA 54.9, QED 0.56
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: OACWRMOUJJNUSK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.36, ALogP 2.44, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): CCCCN=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: KPHIKRVPDWPCAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.49, ALogP 4.22, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: ZFKFEQWHDQAKFU-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.49, ALogP 1.52, HBA 6, HBD 1, PSA 102.01, QED 0.77
Compound (SMILES): CN1/C(=C\C(=O)C(F)F)C(C)(C)c2ccccc21
InChIKey: CKCHXILVOSFDLS-WQLSENKSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.28, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1ccccc1
InChIKey: MRCLIPQMZZXXRE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.29, ALogP 2.44, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): CC(=O)SC(C)CC(=O)NCc1ccccc1
InChIKey: UVAUEJYGJDRVPP-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 251.35, ALogP 2.36, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCOC(=O)CNc1nc(-c2ccncc2)nc2ccccc12
InChIKey: JZNBCNPAYLDYQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 2.67, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIKey: QVOFYRMUYITPBU-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 438.51, ALogP 5.24, HBA 7, HBD 0, PSA 61.31, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CSCCS2)c(C)c1
InChIKey: FWAZOGDKPFJPQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.45, ALogP 3.4, HBA 3, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1
InChIKey: RDVZQCUHGVRICA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.44, ALogP 3.35, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: RZNAJILYIMYJSC-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 375.4, ALogP 4.19, HBA 4, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): [O-]/[N+](=C\c1ccccc1)[C@@H]1CCCC[C@@H]1/[N+]([O-])=C/c1ccccc1
InChIKey: WBADPGXFPLONRV-FZXNRTHUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.56, HBA 2, HBD 0, PSA 52.14, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)c2sc3ncnc(N4CCc5ccccc5C4)c3c2C)CC1
InChIKey: NDZXUTAUEZWSOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.57, ALogP 3.34, HBA 6, HBD 0, PSA 52.57, QED 0.65
Compound (SMILES): O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1ccccn1
InChIKey: YLZVOJVAQKFPHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 2.3, HBA 8, HBD 2, PSA 110.24, QED 0.52