lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21
InChIKey: NFBVRKWTFKIBOD-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 345.44, ALogP 3.94, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c2c1C
InChIKey: JJGYGOKXZUFDTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.93, ALogP 4.96, HBA 5, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1
InChIKey: KZCFRZGNQCTQTD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 1, PSA 80.64, QED 0.47
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1c(F)cccc1F
InChIKey: XQIPXGBPLYVWAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.49, ALogP 5.78, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): COc1cccc(Nc2c(Nc3cccc(OC)c3)c(=O)c2=O)c1
InChIKey: VQTMXGBNBYBMOF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.34, ALogP 2.79, HBA 6, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: JOECJBKPRWOHRC-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 329.35, ALogP 3.22, HBA 5, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc2nccnc2c1
InChIKey: YLPQNNNQGBECNA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 213.24, ALogP 1.55, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc3c(c2)OCO3)CO1
InChIKey: UVBVZIZPWRFCLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.37, ALogP 4.13, HBA 6, HBD 1, PSA 60.28, QED 0.85
Compound (SMILES): O=C(NNC(=O)C1CC(c2cccs2)=NO1)Nc1ccc(Cl)cc1
InChIKey: KWILAUWFLKINFV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.81, ALogP 2.75, HBA 5, HBD 3, PSA 91.82, QED 0.73
Compound (SMILES): CC(NCC(=O)NCC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: ORSGXPYUVNQJDE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.37, ALogP 3.25, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CN(C)CC(O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: BXWCXXAEFHAIBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 2.53, HBA 4, HBD 1, PSA 56.49, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1C
InChIKey: KLMSBLRMXHJLCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.46, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12
InChIKey: AHUHVSXXCQBOPZ-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 406.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.3, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc3ccccc3c3nnc(C)n23)ccc1Br
InChIKey: OQTDIANMBPKEGN-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 368.24, ALogP 4.4, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): COCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O
InChIKey: UUGJSBNOTBHQLH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.47, ALogP 2.19, HBA 6, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@H]3CC[C@](O)(CCC(=O)[O-])[C@]3(C)CC[C@@H]12.[K+]
InChIKey: JTZQCHFUGHIPDF-VVVGYMLQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CCn1c(SCc2ccc(C)cc2)nnc1-c1cnccn1
InChIKey: HZEMEMICLLNKJP-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 311.41, ALogP 3.36, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
InChIKey: OUFODYCVMGVEJG-YPKPFQOOSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 = 39469 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.44, ALogP 2.26, HBA 6, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)C1=O
InChIKey: MLAGTHKFCHCVGK-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 496.56, ALogP 2.42, HBA 7, HBD 2, PSA 109.44, QED 0.49
Compound (SMILES): CCOc1nc(OCC)nc(-n2cc(-c3ccccc3)nn2)n1
InChIKey: DZPXXAXXCOJHSP-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 312.33, ALogP 1.92, HBA 8, HBD 0, PSA 87.84, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IBEKKSWTAQFVRI-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 442.88, ALogP 2.15, HBA 7, HBD 2, PSA 145.62, QED 0.49
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: UGHPSTDSGHWFOC-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 276.72, ALogP 3.39, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: CVKWYPNWFCNVTK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.52, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): COCCCNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: GRODVGXGJHSECJ-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 390.51, ALogP 2.88, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: DKFNRSNSFSDSLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.42, ALogP 2.37, HBA 6, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3s2)s1
InChIKey: ZUYVBHYVAUAAQA-CMDGGOBGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.38, ALogP 4.84, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)sc2nc3c(cc12)CCCC3
InChIKey: LXGXFAHDVDRRCG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.88, ALogP 4.36, HBA 5, HBD 3, PSA 105.31, QED 0.6
Compound (SMILES): CN(C)c1nc(Oc2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)nc(N(C)C)n1
InChIKey: KVLCNGFJNSDBMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.47, ALogP 2.59, HBA 9, HBD 1, PSA 109.78, QED 0.53
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: MAUNCTTZLOVZAQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.21, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccccc1CN1C(=O)C2CC=CCC2C1=O
InChIKey: MSIQCVOZJAPVRJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 2.15, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cc1cc2oc(C(=O)Nc3nonc3C)c(C)c2cc1Cl
InChIKey: VWOSFISLPDWSMX-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 305.72, ALogP 3.65, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC
InChIKey: MGEUVJZNEDBNAB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.58, ALogP 3.09, HBA 8, HBD 2, PSA 115.43, QED 0.52
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIKey: XELAKYUVIYSPHI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.5, ALogP 1.67, HBA 10, HBD 1, PSA 126.45, QED 0.39
Compound (SMILES): Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
InChIKey: LLPMAOBOEQFPRE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.45, ALogP 7.18, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): Cc1ccccc1CC(=O)NCC1CCCCC1
InChIKey: MDEZTQXUTDAWSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.37, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C#N
InChIKey: SRXVPGTUSFNTOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.3, ALogP 2.17, HBA 6, HBD 0, PSA 71.57, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1cc2ccccc2oc1=O
InChIKey: QPPAJPWUSODCEM-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 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.59
Compound (SMILES): CN1C(=C2C(=O)OC(C)(C)OC2=O)Sc2ccccc21
InChIKey: GENLEIDNZUMQBI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.33, ALogP 2.28, HBA 6, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): O=c1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2s1
InChIKey: FVKKHFZPJJLRCB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.4, ALogP 3.2, HBA 6, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: WUHSOWHQSWUPDZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.98, ALogP 3.91, HBA 5, HBD 2, PSA 90.65, QED 0.45
Compound (SMILES): COc1ccc(CCNC2CC(C)N(C)CC2C)cc1OC.Cl
InChIKey: OZHJIHOUXPRJKT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.45, ALogP 2.56, HBA 4, HBD 1, PSA 33.73, QED 0.88
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)N(C)CC(=O)Nc1ccccc1Cl)(C3)C2
InChIKey: BOJPNRAWYJHOCS-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 417.94, ALogP 3.21, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: LSCNQNQKIOEJPP-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 464.55, ALogP 2.76, HBA 8, HBD 1, PSA 106.52, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(OC)c3)C2=O)nc1N
InChIKey: ZYWGVINEFWCSNZ-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 402.43, ALogP 1.67, HBA 9, HBD 1, PSA 124.71, QED 0.44
Compound (SMILES): CCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC
InChIKey: VNEUZIFIOGZXQT-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 450.58, ALogP 4.73, HBA 4, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): Cc1ccc2cccc(SCC(=O)NCC#N)c2n1
InChIKey: BVXWJKZMHISUCC-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 271.35, ALogP 2.28, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): Cn1c(CCc2ccc(N)cc2)nc2ccccc21
InChIKey: UYYUYDDKLNGZQL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.33, ALogP 2.94, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1sc2c([N+](=O)[O-])cccc2c1Cl
InChIKey: XBNDBVLFVBOOKS-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 484.32, ALogP 7.18, HBA 6, HBD 1, PSA 98.27, QED 0.22
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: NPJFRYTYLZKOQH-QFBILLFUSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 429.44, ALogP 3.07, HBA 5, HBD 1, PSA 68.23, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DIVJNDOBKYMBFE-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 320.85, ALogP 3.29, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1
InChIKey: JTDVKSUBCRDVNM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.58, ALogP 2.25, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: KYBDVLZATICXJK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.33, ALogP 4.19, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: VEPXAHKUDPBSNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.45, ALogP 1.7, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): O=C(/C=C\c1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: CYILRZXUUOPOFG-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 4.18, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): CCC1(C)CC(CCN(Cc2ccco2)C(C)=O)(c2ccccc2)CCO1
InChIKey: UQORBKYGADPLOB-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 369.51, ALogP 4.94, HBA 3, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): Cc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: GXAMFVAJNBIQOG-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 343.39, ALogP 0.77, HBA 8, HBD 1, PSA 83.08, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)c3ccc(F)cc3)nn2)cc1OC
InChIKey: WDSCAZRMVCYEFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.43, ALogP 4.27, HBA 6, HBD 0, PSA 61.31, QED 0.45
Compound (SMILES): Sc1nnc(-c2ccc3ncccc3c2)n1-c1ccc2c(c1)OCCO2
InChIKey: UYSAUZOSBUSRSA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.41, ALogP 3.54, HBA 7, HBD 1, PSA 62.06, QED 0.55
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: HWZLYCWASYMYJK-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 435.93, ALogP 3.61, HBA 5, HBD 2, PSA 96.86, QED 0.72
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-LTLIZFCHSA-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 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(O)COc1cccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1
InChIKey: UPIDMWRRSQWOBA-MHWRWJLKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CCCn1nnnc1NC(=O)c1cc(Br)ccc1OC
InChIKey: MZUOLYFPUMUKLU-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 340.18, ALogP 2.11, HBA 6, HBD 1, PSA 81.93, QED 0.9
Compound (SMILES): O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NC1CCCCCC1
InChIKey: HKSAOACGYIRGMX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.26, ALogP 4.15, HBA 4, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)Nc1ccccc1)CC2
InChIKey: YIBCCAIYQMLEMM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 3.86, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: YDKKJFPEPKBMPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.44, ALogP 4.28, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CCN1CCc2c(sc(NC(=O)C3CCCCC3)c2C(=O)OC)C1.Cl
InChIKey: JDRCRHWXKFJSRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.48, ALogP 3.43, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)O
InChIKey: MHQKPUKRHPFJAB-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 184.15, ALogP 0.28, HBA 4, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(C)C)no2)cc1
InChIKey: SBNKOYMOIIQUCV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.32, ALogP 2.74, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): O.O.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[Ca+2]
InChIKey: QEVLNUAVAONTEW-UZYHXJQGSA-L
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 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCCC2)n1
InChIKey: CFMCSMWPWNUVOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 2.17, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Nn1c(SCc2ccccc2F)nnc1-c1ccccn1
InChIKey: GAIZRBXIRJPEJW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.35, ALogP 2.49, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCCC3)cc21
InChIKey: UZYLNFKMZJSFLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.46, ALogP 3.07, HBA 3, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): COc1cc(CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: OJQHGZFSLBWVBQ-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 359.38, ALogP 2.3, HBA 6, HBD 1, PSA 75.25, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCCN(C)C)cc1.Cl
InChIKey: REYHBAUDJVBGEW-HCUGZAAXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.34, ALogP 2.2, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1ccccc1N1CC(C)(C)C(=O)N(C(=O)c2ccc(Cl)cc2)C1=S
InChIKey: QBSGXTIYVKJVAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.9, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccc4F)CC3)c2c1
InChIKey: KEZYRJXRSJIYNC-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 351.43, ALogP 3.62, HBA 3, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIKey: KQIODNJOISGJKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.51, ALogP 4.06, HBA 7, HBD 2, PSA 98.14, QED 0.46
Compound (SMILES): O=C(CCCCCCCC(=O)NNC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1
InChIKey: TVYBCOSWGKMJBK-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 454.53, ALogP 3.42, HBA 4, HBD 6, PSA 140.46, QED 0.24
Compound (SMILES): Clc1ccc(N2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)nc1
InChIKey: QONYDPOZOUYAHV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.91, ALogP 1.94, HBA 10, HBD 0, PSA 87.31, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: FQXZMVOAMZLASB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.71, ALogP 3.9, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(CN1C(=O)CCC1=O)c1ccc(-c2ccccc2)cc1
InChIKey: LIBYIFXWXYKRKC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.32, ALogP 2.69, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): COc1ccc2nc(O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: WTTQSPAZSJEXCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.57, ALogP 3.36, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): COc1ccccc1C1=NN(C(S)=Nc2ccccc2)C(c2ccco2)C1
InChIKey: ZVUHIVNFXILDTP-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 377.47, ALogP 5.06, HBA 4, HBD 1, PSA 50.33, QED 0.39
Compound (SMILES): COc1cccc(C(=O)NC2CCCc3c2cnn3-c2cc(C)cc(C)c2)c1
InChIKey: RNSIDCIDMJGKOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.47, ALogP 4.31, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: LMDMQMDFNDHXEV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 2.6, HBA 6, HBD 1, PSA 93.3, QED 0.47
Compound (SMILES): c1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIKey: VNSLUHSUGLVNQB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.35, ALogP 2.66, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: CDMGAWOUJYGOMJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.49, ALogP 1.18, HBA 6, HBD 1, PSA 97.71, QED 0.78
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1
InChIKey: ZOCJVKYOIHAQNJ-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 289.4, ALogP 2.67, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Nc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1.[Br-]
InChIKey: YQCCDAOFSHCYFZ-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 271.3, ALogP 1.21, HBA 4, HBD 1, PSA 65.43, QED 0.67
Compound (SMILES): C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: WCRQWDRWDHZXSO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.45, ALogP 2.19, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCCC4
InChIKey: UIRKYEDVFNRDPB-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 268.31, ALogP 4.03, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): CC(C)(C)NN=C(S)Nc1cccc(F)c1
InChIKey: MJUSVAAVXBETHH-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 241.34, ALogP 2.83, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCC(=O)N(C)C
InChIKey: DPKKMKZTXPSIHJ-XYOKQWHBSA-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 367.45, ALogP 3.76, HBA 4, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2F)n2nc(C)nc2n1
InChIKey: KVIHYKANPOHTGD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.26, ALogP 2.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Fc1ccc(-c2cc(-c3cccs3)cc(-c3ccccc3)n2)cc1
InChIKey: LTKRJIIWRZTRQQ-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 331.42, ALogP 6.28, HBA 2, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): COc1cccc2cc(-c3nnc(Nc4ccccc4C)s3)c(=O)oc12
InChIKey: MHGXCUJGSOWBEC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.41, ALogP 4.37, HBA 7, HBD 1, PSA 77.25, QED 0.54