lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N
InChIKey: RICLDIBLXWXQQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.5, ALogP 2.23, HBA 7, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): O=S(=O)(Cc1cc(Cl)nc(-c2ccncc2)n1)c1ccccc1
InChIKey: PNWOBMHSFUMWGC-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 345.81, ALogP 3.17, HBA 5, HBD 0, PSA 72.81, QED 0.68
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: YPVCTFJIJDYNFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.42, ALogP 1.64, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc2oc(=O)cc(/C=C/c3ccccc3)c2c1
InChIKey: ZYMGZIUVFWQUPL-CMDGGOBGSA-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 262.31, ALogP 4.27, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1O
InChIKey: MTQFWVFYYRXAEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.44, ALogP 4.51, HBA 7, HBD 3, PSA 100.1, QED 0.6
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: KLXNKOCNRZMCIJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): c1ccc(Cn2nnc3c(Nc4ccc5c(c4)OCO5)nc(C4CC4)nc32)cc1
InChIKey: WQMBCEUGNPKFOV-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 386.42, ALogP 3.62, HBA 8, HBD 1, PSA 86.98, QED 0.56
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: BPQWWTVGSXFQNE-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 444.55, ALogP 3.67, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1ccccn1
InChIKey: KKMOGLYJJJOFAJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.32, ALogP 3.29, HBA 5, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1
InChIKey: OBTSHSJEJWQCHM-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 324.45, ALogP 1.93, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: SJKHUHJFGMZWKX-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 467.88, ALogP 4.27, HBA 6, HBD 1, PSA 98.25, QED 0.52
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1OC
InChIKey: ALZURQQMFDUYLR-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 415.49, ALogP 3.75, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): S=C(NCc1cccnc1)NCc1cccnc1
InChIKey: KWZKQWNJGMWSDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 1.64, HBA 3, HBD 2, PSA 49.84, QED 0.82
Compound (SMILES): CC(C)N(CCc1ccncc1)C(S)=Nc1cccc(Cl)c1
InChIKey: RHJQJLWMJBWLGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.89, ALogP 4.61, HBA 2, HBD 1, PSA 28.49, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1
InChIKey: VDGRFUDVQCAZCL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 2.67, HBA 5, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1c(Cl)cccc1Cl
InChIKey: UHMJFXCMQPTOIE-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 318.19, ALogP 2.25, HBA 6, HBD 1, PSA 72.7, QED 0.88
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)NCCC2=CCCCC2)nc2ccccc2c1=O
InChIKey: QHWKPPJBAJCVEJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.56, ALogP 2.63, HBA 6, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCCCC1
InChIKey: UUXKPXTWWWOTCN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.77, ALogP 2.01, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC
InChIKey: LPYJMGCDGWUASB-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 326.4, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1
InChIKey: CLINHMGNOSRULM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.52, ALogP 3.3, HBA 6, HBD 0, PSA 80.48, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: ZFJQSQJXZOOUMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.69, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)ccc1[N+](=O)[O-]
InChIKey: SHKGAZGIPBDAHQ-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 400.46, ALogP 3.62, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): CCCCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIKey: WOAREBPMQSPTOX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.49, ALogP 3.72, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1C
InChIKey: FSQHWYZRUIQLRO-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3, HBA 6, HBD 2, PSA 118.32, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: QKSTVJUYBYJJDQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.3, ALogP 2.56, HBA 5, HBD 1, PSA 59.65, QED 0.79
Compound (SMILES): Cc1cc(COc2ccccc2OCCN2CCN(C)CC2)no1.Cl
InChIKey: JASPQTITMLUUNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 2.19, HBA 6, HBD 0, PSA 50.97, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: VNCSVDQRJVIMJR-MNDPQUGUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.42, ALogP 4.87, HBA 4, HBD 2, PSA 81.93, QED 0.51
Compound (SMILES): c1ccc(CNC2=NN=C(c3cc4ccccc4o3)CS2)cc1
InChIKey: RYKOELNZPCJEDN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.41, ALogP 4.03, HBA 5, HBD 1, PSA 49.89, QED 0.79
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12)N1CCc2ccccc2C1
InChIKey: VMXZOIDJCAZIOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.4, ALogP 4.75, HBA 4, HBD 0, PSA 50.5, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1
InChIKey: YONGQXAWEUHFBF-QFIPXVFZSA-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 489.59, ALogP 2.65, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): O=C(c1ccccc1S(=NS(=O)(=O)c1ccccc1)N1CCOCC1)N1CCOCC1
InChIKey: BMTRASYGIYQXFU-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 463.58, ALogP 1.96, HBA 5, HBD 0, PSA 88.51, QED 0.67
Compound (SMILES): COC(=O)C(C(=O)Nc1ncccn1)C1CCCCCC1
InChIKey: NDJQXKAXSOJLCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 2.17, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccc5[nH]nnc5c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: RWKJZASPDLFIBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 581.6, ALogP 4.63, HBA 7, HBD 3, PSA 115.48, QED 0.28
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WJKUXKUPAAAEHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.75, ALogP 2.9, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIKey: IKPPQLDVGJTNCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.86, ALogP 2.97, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): Cc1ccc(CN2C(=O)C(C)Oc3ccccc32)cc1
InChIKey: LWHLIBNDAIFFIO-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 267.33, ALogP 3.31, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1nn(C(C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: GLSODOVOLLDPPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.53, ALogP 2.36, HBA 7, HBD 1, PSA 85.05, QED 0.59
Compound (SMILES): O=C(NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIKey: QDGZUDDFKAXUQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.52, ALogP 0.56, HBA 5, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): CCc1nnnn1-c1ccc([N+](=O)[O-])cc1C
InChIKey: HLXFXCKSHAECNE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 233.23, ALogP 1.44, HBA 6, HBD 0, PSA 86.74, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(Br)c2C1
InChIKey: OWYUMCHJYQQOJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.26, ALogP 3.07, HBA 4, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: OUDGGVPSPDDAIX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.33, ALogP 2.6, HBA 6, HBD 0, PSA 78.21, QED 0.62
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1
InChIKey: KKNAGWFXTJSISY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.26, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): COC(C[C@H](O)CC(=O)[C@H](C)OCc1ccccc1)OC
InChIKey: HHPHPIWOADJUBY-GXTWGEPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.36, ALogP 1.92, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccco2)cc1Cl
InChIKey: FWLSXBQOAQKCLL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.76, ALogP 4.43, HBA 3, HBD 2, PSA 46.76, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C)c1C
InChIKey: DSCRJHHTHYQEDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.55, ALogP 4.88, HBA 7, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(=O)O
InChIKey: VNMYZUCXXKBSJZ-PTNGSMBKSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 86020 nM (pChEMBL 4.070000171661377)
Descriptors: MW 416.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.85, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(Cc2cnc(Oc3ccc(Cl)cc3C)s2)CC1
InChIKey: KNLGSVMFMBIPSG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.92, ALogP 4.67, HBA 6, HBD 0, PSA 51.66, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: FBOSCNMALWYUHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1cnc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1
InChIKey: IKIBEZGCHGPZSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.33, ALogP 4.49, HBA 7, HBD 1, PSA 80.66, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CCCc1ccccc1
InChIKey: TXYOLADELBIHEC-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 282.34, ALogP 2.75, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3cccs3)c2c1=O
InChIKey: BMLGRHHILCRQLP-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 439.59, ALogP 5.1, HBA 7, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BUPVGZMGQIXZMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.4, ALogP 2.21, HBA 5, HBD 2, PSA 118.41, QED 0.6
Compound (SMILES): CCc1nnc(NCn2nc(C)cc2C)s1
InChIKey: QYXPTYSSELTPCK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.33, ALogP 1.98, HBA 6, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC3(C(F)(F)F)N=C4SCCN4C3=O)sc2c1
InChIKey: RQZWTDUCANDWTI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 436.46, ALogP 2.32, HBA 8, HBD 1, PSA 91.73, QED 0.79
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1
InChIKey: TZXJVHLCAYDZJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.37, ALogP 3.37, HBA 4, HBD 2, PSA 72.53, QED 0.34
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QWXCECCEUSWAIF-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 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)o3)ccc2N2CCCCC2)cc1
InChIKey: ODPDCCKIDQBQGF-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 469.56, ALogP 4.64, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC
InChIKey: GQAVLPJVJQMIGG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.52, ALogP 2.77, HBA 8, HBD 1, PSA 110.72, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: GFNZDCXMBGSEPG-XLIONFOSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.55, ALogP 3.58, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCCC1
InChIKey: RLVCZURQZKTUKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.05, ALogP 3.55, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C
InChIKey: ARSYKLXOXDUCJB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.4, ALogP 4.67, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=C1NC(c2ccccc2)(C(F)(F)F)C(=O)N1Cc1cccnc1
InChIKey: WPSWMLZBXDOMJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.29, ALogP 2.59, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(/C=C\c1cccnc1)=C/C(=O)[O-].[Na+]
InChIKey: QJYZBNAXQKWNNN-VWOXCGMMSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 189.21, ALogP 2.13, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccco1
InChIKey: VLIVHYVMRSYCEF-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 396.86, ALogP 5.65, HBA 4, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2C)c1
InChIKey: VVTJCGXHPHMRPY-CMDGGOBGSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.47, ALogP 3.81, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCc1nc(SCCO)c2oc3ccccc3c2n1
InChIKey: NDHJVNGNTWQNRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.35, ALogP 3.02, HBA 5, HBD 1, PSA 59.15, QED 0.59
Compound (SMILES): O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: IFXYPTZWCXACCQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.36, ALogP 4.43, HBA 5, HBD 1, PSA 75.27, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)cc(C)c1O
InChIKey: SSXBBWYIAJQRHG-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 304.37, ALogP 2.67, HBA 4, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C
InChIKey: DPHJGRDVXCSBPJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 532.69, ALogP 6.09, HBA 4, HBD 2, PSA 92.34, QED 0.28
Compound (SMILES): COCCNC(=O)c1ccc(C(=O)NCCOC)s1
InChIKey: ZSRUYTSQCDWQMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.35, ALogP 0.5, HBA 5, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccccc2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: ONPVKWGNVKOFPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.56, ALogP 4.32, HBA 4, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: ZYQGYKHIXASKDI-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 280.31, ALogP 1.98, HBA 5, HBD 0, PSA 76.02, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: ALQDAGWCEIOMDA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.47, ALogP 0.32, HBA 8, HBD 1, PSA 108.15, QED 0.63
Compound (SMILES): CCn1c(N)c(C(N)=O)sc1=S
InChIKey: RXDZEBJWHTXTRV-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 203.29, ALogP 0.98, HBA 5, HBD 2, PSA 74.04, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NC(C)C(C)(C)C
InChIKey: TZWHFYHKJDHAMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.79, ALogP 3.9, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: KQFHBNWGAOWPRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.38, ALogP 3.72, HBA 4, HBD 2, PSA 75.9, QED 0.57
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: ZANGSEFVQZLLFD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.5, ALogP 4.12, HBA 6, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): COc1cccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)c1
InChIKey: QFPYWXRMWJYFCC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.55, ALogP 3.72, HBA 8, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): CCCSC1=N/C(=C\c2ccsc2)C(=O)S1
InChIKey: QSDCFDYVYAOMHU-TWGQIWQCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 269.42, ALogP 3.86, HBA 5, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): COc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: KYZWCDZDYKUNGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.34, ALogP 1.91, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1
InChIKey: HGWYZYPWILFQJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.31, ALogP 1.4, HBA 8, HBD 0, PSA 105.2, QED 0.52
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)oc2cccc(O)c12
InChIKey: SIHQCUKVRSJTPZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: BRIAXERVVRHNEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.85, ALogP 5.18, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)(F)F)CC1
InChIKey: YHYMFGJYGJMYJJ-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 393.41, ALogP 2.93, HBA 5, HBD 1, PSA 53.4, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1
InChIKey: GQWYJOSUYLDQEF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.5, ALogP 1.89, HBA 9, HBD 1, PSA 90.52, QED 0.63
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1
InChIKey: JRRQRJDUHNBPJW-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 3.46, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccn3)n2)o1
InChIKey: DBSUFYRXXVOXJQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)N1CCCC1
InChIKey: SLWWADXNGRWGCR-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 260.29, ALogP 1.03, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1SCc1csc(-c2ccccc2)n1
InChIKey: XYEXJJDMMULNNX-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 6487 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.43, ALogP 4.8, HBA 4, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: PRMAQMUROUUURH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.41, ALogP 2.68, HBA 8, HBD 2, PSA 95.26, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1cc(OC)ccc1OC
InChIKey: JXPKVAZTCUZAEK-QMMMGPOBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.3, ALogP 1.39, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)c2ccccc2)o1
InChIKey: YJFLHBOSKAOVHK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 417.87, ALogP 3.39, HBA 7, HBD 1, PSA 94.32, QED 0.42
Compound (SMILES): Cn1c(SCc2c(Cl)cccc2Cl)nc(C(F)(F)F)cc1=O
InChIKey: UXCOYBMHYRYBJG-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.2, ALogP 4.4, HBA 4, HBD 0, PSA 34.89, QED 0.59