lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N(C)Cc4ccco4)CC3)ccc2N1C(=O)C1CCC1
InChIKey: MJSDAJYLKOGSAR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.63, ALogP 3.42, HBA 5, HBD 0, PSA 91.14, QED 0.61
Compound (SMILES): Cc1c(-c2ccccc2)sc(N)c1C(=O)N1CCOCC1
InChIKey: CEZSXQKFAJPXBR-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 302.4, ALogP 2.78, HBA 4, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CSc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1
InChIKey: DSVCDAHQHBVGLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 4.26, HBA 4, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): CCCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1
InChIKey: KLQNQZHNFUPXSO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.46, ALogP 2.66, HBA 5, HBD 1, PSA 75.19, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: PFDCGJTZRIHSPJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.45, ALogP 2.29, HBA 8, HBD 1, PSA 94.4, QED 0.71
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2
InChIKey: HLVMCXIIKBEIJD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.42, ALogP 4.71, HBA 5, HBD 2, PSA 89.8, QED 0.5
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccc(N(C)C)cc1
InChIKey: MXWFGSIQMWMCSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 3.37, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CCOCCCNCC(=O)NC1(C)C2CCC(C2)C1(C)C.Cl
InChIKey: RRKSZTWIIGBERJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.45, ALogP 2.33, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)cc(OC)c1OC
InChIKey: DWOMDESJFAJYTE-SNAWJCMRSA-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 356.3, ALogP 3.4, HBA 6, HBD 1, PSA 73.7, QED 0.89
Compound (SMILES): CC1NC(C)(C)Cc2c1ccc1ccccc21.Cl
InChIKey: UDVAJPPDTKNKRW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.34, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(C2CCCCC2)CC1
InChIKey: YPYUWNOPFTYCJU-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 426.56, ALogP 3.54, HBA 5, HBD 2, PSA 77.67, QED 0.69
Compound (SMILES): COCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIKey: LQPFTLAVRIWHGY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.43, ALogP 2.22, HBA 7, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): CCC(CC)C(=O)Nc1cc(C)cc(C)c1
InChIKey: KEBFKCMRLXFNFV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 219.33, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIKey: JHIKGTDYHKQIKT-HNNXBMFYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.45, ALogP 2.54, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: LGGULSREUWWDBS-UNOMPAQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.64, ALogP 3.08, HBA 8, HBD 1, PSA 112.81, QED 0.37
Compound (SMILES): CSc1cccc(CN2CCCC(CNC(=O)c3ccco3)C2)c1
InChIKey: BADFGEMQWQLWKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.48, ALogP 3.64, HBA 4, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): CC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1
InChIKey: YDUPKGRLPHJJDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.5, ALogP 1.8, HBA 9, HBD 1, PSA 139.16, QED 0.35
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: NYSYYVATXNVNCP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.42, ALogP 3.11, HBA 4, HBD 1, PSA 87.82, QED 0.92
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1
InChIKey: UWCJBZQBRUQJTF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.42, ALogP 3.39, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3cccn3-c3ccccn3)C2)cc1F
InChIKey: CNRNADPASCPVCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.46, ALogP 4.11, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)NNC(=O)CCc1ccccc1
InChIKey: AJVWMVRCFYNJRV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.36, ALogP 2.48, HBA 3, HBD 3, PSA 79.46, QED 0.74
Compound (SMILES): COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O
InChIKey: FGMQTAGYPINWGD-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 347.42, ALogP 3.45, HBA 5, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GCUXQCFAVPQANR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.85, ALogP 5.29, HBA 5, HBD 1, PSA 93.72, QED 0.26
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1OC
InChIKey: INDVQINXTVBZRB-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 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): CCc1ccccc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: JVDUQSGRSQBETL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.37, ALogP 2.16, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccc(Cl)cc1Cl
InChIKey: VHBUMTUFVJNBSG-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CN1CCN(CCCN(Cc2cccs2)C(S)=Nc2ccc(Cl)cc2)CC1
InChIKey: RINDZZJUJBECOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.05, ALogP 4.46, HBA 4, HBD 1, PSA 22.08, QED 0.4
Compound (SMILES): CC(C)C1SC(N/N=C/c2ccc(O)cc2)=NC1=O
InChIKey: ZCCLEORJIOEWAW-VGOFMYFVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  36100 nM (pChEMBL 4.441999912261963)
Descriptors: MW 277.35, ALogP 1.97, HBA 5, HBD 2, PSA 74.05, QED 0.65
Compound (SMILES): Cc1c(NC(=O)CCC(=O)N2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: MYBBQPOXWLTLFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.22, HBA 5, HBD 1, PSA 76.34, QED 0.88
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: XWNFTKAMJNKIGK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.37, ALogP 1.72, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Fc1cc(Br)ccc1Nc1nc2ccccc2n2nnnc12
InChIKey: RFCWVCKLZXYUIW-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 359.16, ALogP 3.32, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2c(C)n[nH]c2C)c1
InChIKey: VZEPTEPTMZJPNK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 289.4, ALogP 3.37, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIKey: GMKILXWDKRXSNM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.3, ALogP 2, HBA 5, HBD 0, PSA 57.53, QED 0.77
Compound (SMILES): CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: OPSKQPYXZASNGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.45, ALogP 3.48, HBA 6, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1
InChIKey: OPKJUDPAICUZRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.08, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)c(C)c1
InChIKey: IEMBBIYZXMOQLN-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 328.4, ALogP 3.41, HBA 5, HBD 2, PSA 83.81, QED 0.7
Compound (SMILES): COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1C
InChIKey: AKGDZLJJJRKIID-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 323.39, ALogP 4.54, HBA 4, HBD 0, PSA 40.58, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3ccc(F)cc3)c2c1
InChIKey: HNIWIOUSZNVLFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.45, ALogP 4.56, HBA 2, HBD 3, PSA 49.41, QED 0.36
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2
InChIKey: ZFNPLZDIZOCWRM-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 500.57, ALogP 5.8, HBA 6, HBD 1, PSA 78.67, QED 0.36
Compound (SMILES): Cc1nc(C(C)NC(=O)CCc2nnc(-c3ccsc3)o2)cs1
InChIKey: VHBTVASZGBXHDZ-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 348.45, ALogP 3.37, HBA 7, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: GBIIAMZKVUSMLW-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 381.51, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)Nc1ccc(F)cc1F
InChIKey: MUCWUNVRZWXESS-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 304.26, ALogP 3.19, HBA 3, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): COC(=O)c1cc(O)c2c(C)nc(C(Cl)(Cl)Cl)nc2n1
InChIKey: WMNYPGZUPBLDHS-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 336.56, ALogP 2.65, HBA 6, HBD 1, PSA 85.2, QED 0.64
Compound (SMILES): CC(C)COC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2
InChIKey: XWYTZJYDSLCDCZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.4, ALogP 1.91, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccc(Cl)cc1
InChIKey: CATAEANAAYNSTE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.28, ALogP 4.93, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIKey: HGNDKXRZYKEVKV-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 473.48, ALogP 2.62, HBA 8, HBD 2, PSA 146.1, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: NUGRGXXRCSYGGA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.54, ALogP 3.03, HBA 8, HBD 3, PSA 130.51, QED 0.35
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIKey: OGVTYEMXJAJWCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 503.54, ALogP 3.61, HBA 8, HBD 1, PSA 119.04, QED 0.39
Compound (SMILES): O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1
InChIKey: JAYGKMIHWHHFSG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.4, ALogP 3.57, HBA 4, HBD 1, PSA 77.92, QED 0.84
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnco2)cc1
InChIKey: FCBHZMILZLUAHR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 239.28, ALogP 3.14, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccccc1
InChIKey: ZVORXNZIEPMLHF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.41, ALogP 2.77, HBA 6, HBD 2, PSA 89.59, QED 0.56
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)N(Cc2c(C)nn(C)c2C)C2CC2)no1
InChIKey: AYLXFAKDLYWWAL-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 424.5, ALogP 3.73, HBA 7, HBD 0, PSA 82.62, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: QJRUTEGCPAGMIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.51, ALogP 3.61, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: XUWYSQMGAWAZQW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.49, ALogP 3.9, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): O=C(NNC(=O)c1cccc(Br)c1)C(=O)N1CCCCC1
InChIKey: NUOBYZPDBSUVHO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.2, ALogP 1.22, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): COc1ccc(O)c(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)c1
InChIKey: MAUNNDJWKVEGLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.51, ALogP 3.33, HBA 5, HBD 1, PSA 39.18, QED 0.84
Compound (SMILES): COC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1
InChIKey: XSPRDAAAUWZMAG-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 302.33, ALogP 2.25, HBA 5, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC)c(C)o2)c1
InChIKey: BLXSGSYBYHWKRS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.51, ALogP 3.23, HBA 8, HBD 1, PSA 116.96, QED 0.52
Compound (SMILES): CN1CCCN(Cc2cccc3ccccc23)CC1
InChIKey: GJDFNBFJNARFOE-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 254.38, ALogP 2.98, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1
InChIKey: SBPFOOMUPPTDJC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 475.57, ALogP 2.45, HBA 6, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: SVCRQRIFOGZORK-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 431.99, ALogP 2.73, HBA 6, HBD 0, PSA 70.58, QED 0.68
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)c1
InChIKey: XZPQCCSHILVLAP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.43, ALogP 2.45, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: DBZCFPZXKFKUCZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.5, ALogP 3.91, HBA 6, HBD 1, PSA 81.7, QED 0.77
Compound (SMILES): CCN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O
InChIKey: RWNQMQXDZAZTAS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP -1.78, HBA 5, HBD 1, PSA 107.1, QED 0.66
Compound (SMILES): COc1ccc(CCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1
InChIKey: MAKVVDNGEANCKZ-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 330.39, ALogP 0.52, HBA 7, HBD 1, PSA 68.5, QED 0.89
Compound (SMILES): COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QKHDEAASKHBNOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.48, ALogP 3.21, HBA 3, HBD 1, PSA 27.74, QED 0.86
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccn1
InChIKey: OAKYLJGMTYLVQK-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 305.72, ALogP 1.58, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1
InChIKey: QWDYNIRLFVJXII-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 384.52, ALogP 2.5, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: ZZBXIXQOQGVLKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 0.95, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): Cc1cccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2cccc(C)c2)c1.Cl
InChIKey: BAWPDVVDVUZGTK-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 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: MSJLDKXCDPRWEB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.36, ALogP 3.63, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: RUTLGYJOEGMQDR-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 363.39, ALogP 1.73, HBA 5, HBD 1, PSA 93.14, QED 0.84
Compound (SMILES): O=C(NNC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: UHUUUMCOFAXUCX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2o1
InChIKey: XRLOPRHBKXNCOW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.84, ALogP 4.53, HBA 5, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIKey: DMTJRAMZAUQCGF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.31, ALogP 2.89, HBA 4, HBD 2, PSA 75.09, QED 0.71
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: CYPPVKGRCMDFDR-MFOYZWKCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 2.73, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1
InChIKey: UILQWCDDYAJXJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.44, ALogP 3.03, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: PEMMDQSTUVDFAX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.32, ALogP 2.11, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): COc1cccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)c1
InChIKey: VZKHWTBIZWZMSJ-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 439.5, ALogP 2.02, HBA 7, HBD 2, PSA 117.86, QED 0.64
Compound (SMILES): CC1(C)OC(=O)N2CCc3ccccc3C21C
InChIKey: KNBXITQUNJWIRE-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 231.29, ALogP 2.69, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl
InChIKey: AYFNMHQVZVVGRJ-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 425.89, ALogP 4.18, HBA 6, HBD 1, PSA 101.78, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1
InChIKey: WGXCYXOTZCPXPU-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 424.3, ALogP 2.56, HBA 6, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2cccs2)c2nnnn2C2CCCCC2)CC1
InChIKey: NWUZJBRGTMPFQR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.55, ALogP 3.38, HBA 8, HBD 0, PSA 80.29, QED 0.62
Compound (SMILES): CCn1c2ccc(C)cc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: GLQJIYSTGNLHBL-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 357.48, ALogP 2.73, HBA 7, HBD 0, PSA 56.07, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(Cl)c3)C(C)C)CC2)cc1
InChIKey: NLGYVQFKIDNUEE-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 479.04, ALogP 4.11, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: IMIULAFCJBJCMI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.35, ALogP 2.93, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21
InChIKey: JYLLDNBJNIBTAN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.83, ALogP 4.13, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: BDKXGYCFOKDGLF-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.39, ALogP 0.8, HBA 7, HBD 4, PSA 137.07, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: LJCKRBBDADBJFX-VQHVLOKHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 424.35, ALogP 4.22, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): N#Cc1cc(N)c(Nc2ccccc2)cc1C#N
InChIKey: YHBUVSOBPAXFTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.26, ALogP 2.76, HBA 4, HBD 2, PSA 85.63, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: DQWUKBFAOSIKEW-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 335.29, ALogP 3.59, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O
InChIKey: ZPEHRKQVKJECQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.53, ALogP 3.75, HBA 7, HBD 1, PSA 80.48, QED 0.61