lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl
InChIKey: YPHSIKZPEAKRHI-IBGZPJMESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.88, ALogP 3.69, HBA 2, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): CCn1c(=O)c(-[n+]2ccccc2)c(O)c2ccccc21.[Cl-]
InChIKey: DNOSUDQRDKMXKO-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 267.31, ALogP 2, HBA 3, HBD 1, PSA 46.11, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IHZTXSZKGWMVSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.49, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: QBJMILOEJHLDCC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.41, ALogP 3.85, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ATRRHNVBCIXOJN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.32, ALogP 2.36, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): CCCCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: OMTIBQJLQRDQLD-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 284.38, ALogP 3.93, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-]
InChIKey: KLRVKNBMJQMFMS-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.21, ALogP 2.46, HBA 5, HBD 0, PSA 82.06, QED 0.6
Compound (SMILES): O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccco1
InChIKey: NHRGRXHJDOMWFX-SDNWHVSQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.34, ALogP 1.3, HBA 5, HBD 1, PSA 84.67, QED 0.86
Compound (SMILES): O=c1c2nnn(-c3ccc(Cl)cc3)c2ncn1Cc1ccccn1
InChIKey: UTABJJBDVVCKNW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.76, ALogP 2.07, HBA 7, HBD 0, PSA 78.49, QED 0.57
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NCC(C)C
InChIKey: NVFVOIKPRWVFFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.52, ALogP 4.49, HBA 5, HBD 3, PSA 85.09, QED 0.33
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Oc1ccc(C(C)C)cc1
InChIKey: DGPXMPWTCOTNAG-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 313.35, ALogP 4.21, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC(=O)c1ccc(-c2nnc(CCC(=O)N(C)Cc3cccc4cnccc34)o2)s1
InChIKey: XQSZOBRMBRNFST-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.49, ALogP 4.14, HBA 7, HBD 0, PSA 89.19, QED 0.42
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1ccc([N+](=O)[O-])o1
InChIKey: IQQSGGUFESWJGB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.24, ALogP 2.29, HBA 7, HBD 0, PSA 99.65, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cnc2O)cc1
InChIKey: CLHSKMHNBXRRHF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.27, ALogP 2.52, HBA 6, HBD 2, PSA 122.43, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cnc2n(c1=O)CCS2
InChIKey: UKWLSJRWUMKMKG-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 265.34, ALogP 1.02, HBA 5, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C
InChIKey: KRGBTFGKWMNEBQ-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 333.41, ALogP 3.42, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1ccc(C)c(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: BMGUEARCRKNCHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.54, ALogP 2.73, HBA 7, HBD 0, PSA 65.06, QED 0.47
Compound (SMILES): CN1CCC(N(C)C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)CC1
InChIKey: QCAAUEVLUCJMOG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.51, ALogP 4.91, HBA 4, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccc1
InChIKey: UPBKBLURRINSMO-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 441.53, ALogP 3.66, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: GZQTVUQGDQBNPR-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 432.54, ALogP 3.01, HBA 6, HBD 0, PSA 95.7, QED 0.49
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nnc2n1
InChIKey: XCCZKCJHJSUFKC-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 435.45, ALogP 2.16, HBA 11, HBD 3, PSA 152.27, QED 0.26
Compound (SMILES): Nc1nc(O)c2c(n1)N=C1C(=C(O)c3ccccc31)C2c1ccc(F)cc1
InChIKey: MBCIGYHHRNWOLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.35, ALogP 3.45, HBA 6, HBD 3, PSA 104.62, QED 0.62
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1ccco1
InChIKey: HLALXEAULZNWJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.86, ALogP 3.25, HBA 5, HBD 2, PSA 101.55, QED 0.6
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIKey: JNELQFYIJZHTMH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 395.89, ALogP 4.6, HBA 4, HBD 1, PSA 48.72, QED 0.7
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1
InChIKey: LAVGRHLTJRVVAZ-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 312.32, ALogP 3.83, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1
InChIKey: WADOOZIFBHXQGC-ZRDIBKRKSA-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 376.25, ALogP 4.66, HBA 4, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)c1
InChIKey: MIAQJYKHUGWNED-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.5, ALogP 2.74, HBA 9, HBD 1, PSA 81.35, QED 0.7
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIKey: MQWXTFCVMRUBFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.46, ALogP 0.84, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): CSC1=C(C#N)C(C)C2=C(O)CC(C)(C)CC2=N1
InChIKey: FYVORUCTPPGRHK-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 262.38, ALogP 3.81, HBA 4, HBD 1, PSA 56.38, QED 0.78
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1
InChIKey: SPVUOUFZMMDTEC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.53, ALogP 2.98, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCCCN(C)C(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O
InChIKey: YRSQJPGULPLBJK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 419.52, ALogP 2.92, HBA 6, HBD 1, PSA 93.63, QED 0.53
Compound (SMILES): Cc1ccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1
InChIKey: XKAGUMKDANOVQP-RVDMUPIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.35, ALogP 2.96, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)n(C)n1
InChIKey: YNGNRWRIHNQGCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.45, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): N#Cc1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12
InChIKey: IYEGONGDMXONML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.32, ALogP 2.73, HBA 6, HBD 2, PSA 117.82, QED 0.58
Compound (SMILES): C[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1.[I-]
InChIKey: VFDTUCHCTDOMBB-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.8, ALogP 2.49, HBA 2, HBD 0, PSA 10.36, QED 0.79
Compound (SMILES): Cc1cccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: QPLTUQUVCORCAE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.29, ALogP 3.36, HBA 6, HBD 0, PSA 99.17, QED 0.63
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1
InChIKey: XMSMRYHEBKHZRW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.73, ALogP 3.55, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIKey: BIYUXDKFQVZQMP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.5, ALogP 1.4, HBA 6, HBD 1, PSA 113.09, QED 0.64
Compound (SMILES): CCN(CC)C(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YNEVIJDBIXVSAV-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 312.37, ALogP 3.29, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1F
InChIKey: KBEAWKJFERFKNR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.47, ALogP 4.83, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: QDLBYWTVNDEDOW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.38, ALogP 3.04, HBA 5, HBD 1, PSA 77.62, QED 0.86
Compound (SMILES): COc1ccccc1Oc1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: LZAMSWXEMVNNCB-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 333.39, ALogP 5.05, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): Cc1nc2ccccc2nc1OCc1ccccc1
InChIKey: RWYUCXXYVBFMEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.3, ALogP 3.52, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1c2c(nc3nc(CCc4ccccc4)nn13)CCC2
InChIKey: XUUSBFBODCQSGY-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 280.33, ALogP 2.1, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): CC(NN1CCCCC1)=C1C(=O)NC(=O)NC1=O
InChIKey: HDNYJIBBJOVFLV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 252.27, ALogP -0.38, HBA 5, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIKey: YBDROSYZDYYNLQ-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 368.23, ALogP 2, HBA 4, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)NCCN2CCOCC2)cc(OC)c1OC
InChIKey: ARRWHNJKXYJPGF-SNAWJCMRSA-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 350.42, ALogP 1.17, HBA 6, HBD 1, PSA 69.26, QED 0.71
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIKey: XLXRROIVENNXDG-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 443.93, ALogP 3.67, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): COc1ccc(C)cc1Nc1cc(C)nc2ncnn12
InChIKey: NDWOREKPACOGMP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 269.31, ALogP 2.49, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCCCCCNC(=O)C(C(=O)OCC)C1CCCCC1
InChIKey: XKCREEVJNKHWHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.44, ALogP 3.44, HBA 3, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc(Cl)cc1Cl
InChIKey: CUACCXSIRZKJER-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 356.16, ALogP 2.74, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: BUTKIIHKPHFLGY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.51, ALogP 1.59, HBA 6, HBD 2, PSA 118.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(Cc2ccncc2)CC1
InChIKey: DKISIVWSYPAXPB-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 315.8, ALogP 2.69, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1
InChIKey: DUSKWHYUEMJMSE-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 356.42, ALogP 2.71, HBA 3, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1
InChIKey: BLCWIKQJHLVIMZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.63, ALogP 5.37, HBA 6, HBD 1, PSA 102.01, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: JKCKIMJFFGXHTG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.27, ALogP 2.01, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(C)c3)C2)cc1
InChIKey: JVXFTVGSGMQADQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.52, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CC(C)=NN=C(N)N=C(S)Nc1ccc(C)cc1
InChIKey: QDBQHGCPPXWXLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.37, ALogP 2.4, HBA 2, HBD 3, PSA 75.13, QED 0.33
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1
InChIKey: AMYIZBRLCVQELX-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 399.93, ALogP 3.67, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1
InChIKey: XDEJTGYOVZXNMN-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 418.45, ALogP 2.77, HBA 5, HBD 2, PSA 106.6, QED 0.63
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: KKTCJHKPPLGFNJ-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 496.45, ALogP 4.88, HBA 7, HBD 0, PSA 54.9, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NN=C(S)Nc2cccc3ccccc23)s1
InChIKey: OEJQJXIMFOMOAD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.46, ALogP 4.25, HBA 3, HBD 3, PSA 53.49, QED 0.29
Compound (SMILES): CCC(NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)O
InChIKey: BEXOIUBCCXUVFB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 329.4, ALogP 2.33, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1O
InChIKey: WQYRHRAZNNRDIA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.32, ALogP 1.41, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Br.COc1ccc(C(=O)CN2CCCCC2)cc1
InChIKey: LFRBCAMLBFAOCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.36, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: IWXSTGCZEMQTGC-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 244.68, ALogP 2.58, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKRIAGBFXPHNKT-LBPRGKRZSA-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 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): O=C(C1=C(O)C(=O)N(C2CCS(=O)(=O)C2)C1c1cccc(O)c1)c1ccc(Cl)cc1
InChIKey: JHKUIAYEGGBCEF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 447.9, ALogP 2.81, HBA 6, HBD 2, PSA 111.98, QED 0.7
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1CCCCCC1
InChIKey: IKRZUHAGIVWGDY-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.47, ALogP 3.15, HBA 7, HBD 1, PSA 84.14, QED 0.53
Compound (SMILES): COc1cc(N)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: SVNRAGPWPJFCAJ-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 368.39, ALogP 3.08, HBA 7, HBD 1, PSA 92.9, QED 0.53
Compound (SMILES): O=C(NC(NC1CCS(=O)(=O)C1)C(=O)c1cccs1)c1ccccc1
InChIKey: XBBJMTRPJFXMQC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.48, ALogP 1.46, HBA 6, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): CCC1=NC(c2ccc(OC)cc2)N(O)C1(C)C
InChIKey: YNEUIPVIYCOYII-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.33, ALogP 3.03, HBA 4, HBD 1, PSA 45.06, QED 0.89
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(C)cc(C)c1
InChIKey: BAFLHRFWJBNYDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.5, ALogP 4.19, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIKey: MLSNBOWAIUNXHK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.38, ALogP 3.8, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2
InChIKey: WVEBVYOXGIJPLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.8, ALogP 3.92, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1nnc(COC)s1
InChIKey: INZWACKWUAOMMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 2.68, HBA 7, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): Cc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UVZPDYOMYYBJDU-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 428.56, ALogP 2.7, HBA 5, HBD 1, PSA 82.08, QED 0.72
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3
InChIKey: PRFDYCSFHJVDQQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.58, ALogP 4.06, HBA 9, HBD 1, PSA 98.42, QED 0.4
Compound (SMILES): Cl.Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: OPRKTJNXKRWAMZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2659 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.33, ALogP 4.84, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIKey: YYTRBOOSEDQKQM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.44, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O
InChIKey: FMCLRLBGHRLAME-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 397.26, ALogP 0.78, HBA 9, HBD 0, PSA 87.6, QED 0.37
Compound (SMILES): c1ccc(CNc2ncnc3sc4c(c23)CCC4)nc1
InChIKey: KHOHKYWKBPMDAQ-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 282.37, ALogP 3.19, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): O=C(NNc1cccc(Cl)n1)c1c(Cl)cccc1Cl
InChIKey: WKJPUTXQBJWGMW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.58, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIKey: KMQSQEDTDIVFRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.45, ALogP 2.63, HBA 6, HBD 3, PSA 93.43, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Br)cc23)CC1
InChIKey: RIIARVSTWFQHPJ-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 404.26, ALogP 3.92, HBA 6, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F
InChIKey: SUEIAXLSIGEWDH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.28, ALogP 2.46, HBA 6, HBD 2, PSA 98, QED 0.78
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2CCO)c1
InChIKey: GAUNKTINRGIOSC-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 313.36, ALogP 1.01, HBA 6, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): CC(C(=O)N=Nc1c(O)[nH]c2ccccc12)n1cnc2ccccc2c1=O
InChIKey: LHOXSRALUUOLKB-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 361.36, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.54
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1
InChIKey: UMRPWSIANLRIQU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.46, ALogP 4.31, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1
InChIKey: NVWRHHBACWQVRI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.55, ALogP 2.49, HBA 9, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): CSc1ccccc1-n1nnnc1SCC(=O)NCc1cccs1
InChIKey: KPWNGUAFUWNDIH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.52, ALogP 2.85, HBA 8, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: TZFSFRHRQXJVIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.38, ALogP 2.5, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1
InChIKey: WOCJLAHKZCYXRF-ACCUITESSA-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 288.35, ALogP 5.15, HBA 2, HBD 0, PSA 30.21, QED 0.49