lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1
InChIKey: CEFLYJFGZHFCHL-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 276.36, ALogP 3.03, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3o2)cc1
InChIKey: RLOCWRZNXSWMRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 422.53, ALogP 2.79, HBA 6, HBD 1, PSA 70.84, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc3nc4ccccc4nc3n2CCc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: WLAPZCBPXKAQTR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.42, ALogP 4.71, HBA 8, HBD 0, PSA 129.88, QED 0.28
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1
InChIKey: GXTSCSPSZPDOSU-BJMVGYQFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.39, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C(=O)c1c[nH]c2ccccc12
InChIKey: PLHKMBZNWUGUIR-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 365.36, ALogP 2.41, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc1
InChIKey: XLLGHEQAHPGDDW-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 375.5, ALogP 4.52, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): O=C(/C=C/Nc1ccccc1F)c1cccs1
InChIKey: JXUWWEKQHKACJG-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: WVXFMZFWNFNFAR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.38, ALogP 3.55, HBA 4, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)n1cccn1
InChIKey: VKHNISLJFFXIOI-HWKANZROSA-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 267.12, ALogP 3.54, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): CCc1ccc2[nH]c3nnc(N)c-3cc2c1
InChIKey: HYNZISBOSPUEJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 212.26, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C(C)C)cc3)n2n1
InChIKey: UWPJQCLCUVYKLJ-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 535.68, ALogP 6.03, HBA 8, HBD 1, PSA 90, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HVYAMZILOXKXBY-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 364.85, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC(C)(C)n1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: YEPPMPWZLDNTCO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 283.33, ALogP 3.64, HBA 4, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1.Cl
InChIKey: LTGDYLOCJLFOLQ-ZOWNYOTGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.45, ALogP 2.27, HBA 6, HBD 1, PSA 85.25, QED 0.75
Compound (SMILES): O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1
InChIKey: CPQWYQYYKHMQNJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.32, ALogP 3.06, HBA 3, HBD 2, PSA 77.84, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1n[nH]c(C(F)(F)F)n1
InChIKey: VMGMYZKRAXHYGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.22, ALogP 3.81, HBA 7, HBD 1, PSA 127.85, QED 0.47
Compound (SMILES): CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1
InChIKey: NVYZHSRSMHSDDZ-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 446.58, ALogP 3.62, HBA 8, HBD 1, PSA 85.99, QED 0.47
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)CC1(Cl)Cl
InChIKey: HAMKWGOHGZKEIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.19, ALogP 2.8, HBA 6, HBD 1, PSA 94.32, QED 0.64
Compound (SMILES): CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: XYKIMKLJLYPUFD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.5, ALogP 1.28, HBA 6, HBD 0, PSA 88.92, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCCC1
InChIKey: PQLAAANGOLFBCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.45, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C
InChIKey: YXKSWCXZPKBETA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 3.49, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: XAWLFKGEPVBUIF-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 262.29, ALogP 1.06, HBA 7, HBD 1, PSA 112.79, QED 0.64
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3OC)c2n1
InChIKey: UGIHWTVWYQGXHN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.37, ALogP 2.52, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C)no2)cc1
InChIKey: FHAGQAYESZQONT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.42, ALogP 3.14, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCC(C)CC3)s2)c(OC)c1
InChIKey: MQISSHSUYVQRMZ-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 413.55, ALogP 4.19, HBA 8, HBD 1, PSA 64.44, QED 0.63
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: LNFOXFZVGRTHAZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 3.03, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: BIJXBLFFIHNSQW-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 400.44, ALogP 2.26, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3Cl)C(=N)N21
InChIKey: AXOJXUIKVYEEHL-SKGSMITLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4345.94 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.9, ALogP 2.75, HBA 7, HBD 1, PSA 107.95, QED 0.58
Compound (SMILES): CCC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: FLLFQWCIOCBSOS-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 405.74, ALogP 4.16, HBA 3, HBD 3, PSA 66.38, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Cl)n1
InChIKey: AWEGWFHIXBWIOW-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 295.79, ALogP 3.49, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CCCCCCn1nc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIKey: QKFFOIFRWWEOLZ-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 449.53, ALogP 1.44, HBA 8, HBD 1, PSA 124.43, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: RWRFLHODBKWVMN-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 434.48, ALogP 4.03, HBA 7, HBD 2, PSA 98.51, QED 0.45
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIKey: PUBYRFPEZCWRRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.38, ALogP 3.04, HBA 5, HBD 2, PSA 93.5, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.27, ALogP 1.98, HBA 4, HBD 1, PSA 68.39, QED 0.82
Compound (SMILES): CNc1nc(Nc2ccc(C(C)=O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: CDUUHIQFVLVPDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.29, ALogP 3.73, HBA 7, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XAZUHZCHWZSCSD-BQYQJAHWSA-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 375.47, ALogP 5.33, HBA 3, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O.[Br-]
InChIKey: LQUDZBDZWZCJIV-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.61, ALogP 3.75, HBA 4, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1C
InChIKey: PMNWNKAERCBFFW-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 350.46, ALogP 5.07, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: CRYPVBUFABUDFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.52, ALogP 4.29, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UZIFVSJLWSGPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.42, ALogP 3.27, HBA 4, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: VFJZPUKXXPGRNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.48, ALogP 2.81, HBA 5, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): Cc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: PSILJPBDMCCERC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.27, ALogP 4.75, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1
InChIKey: HXUXVDLSRWEPLV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 2.68, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): CCCCCCCCCCCCS[C@H]1CS(=O)(=O)C[C@@H]1O
InChIKey: AGKMSAQHASAIOF-HOTGVXAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.56, ALogP 3.8, HBA 4, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: LIZVVNFAFNWMLU-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 438.31, ALogP 3.67, HBA 5, HBD 2, PSA 93.45, QED 0.74
Compound (SMILES): Cc1nn2c(NCC(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: YWFFERYXOWUFSK-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 320.44, ALogP 4.26, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GEXXYRFUWYWVDJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.41, ALogP 3.14, HBA 7, HBD 1, PSA 110.49, QED 0.51
Compound (SMILES): COc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: LOKSBCQEPCLYMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 563.66, ALogP 4.19, HBA 8, HBD 0, PSA 110.35, QED 0.46
Compound (SMILES): CCCn1nnnc1NCc1cccn1C
InChIKey: URUFKBSQLGSMCF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 220.28, ALogP 1.03, HBA 6, HBD 1, PSA 60.56, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2C(=O)C3CCCCC3C2=O)ccc1C
InChIKey: QRKHBFAMMHEZTB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.57, ALogP 2.53, HBA 5, HBD 1, PSA 103.86, QED 0.64
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccccc1Cl)C2=O
InChIKey: REVNSTLOELMCJO-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 300.7, ALogP 2.36, HBA 4, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1Cl
InChIKey: NEABEIGIIOCBQJ-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 443.95, ALogP 1.47, HBA 5, HBD 1, PSA 110.01, QED 0.74
Compound (SMILES): CCc1ccc2oc(C(=O)N3CCN(c4ccccc4OC)CC3)cc(=O)c2c1
InChIKey: NDHJWWHQZBMIEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.33, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCOC1
InChIKey: OJOUCZPKSSJXIU-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 225.67, ALogP 2.16, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: VIZXAANBTVHNEM-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 447.43, ALogP 4.4, HBA 4, HBD 1, PSA 48.38, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)Cc2nc3nc(C)cc(C)n3n2)c1
InChIKey: HGFZRCQTVLBGMH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 1.61, HBA 6, HBD 1, PSA 81.41, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1
InChIKey: BADKDBZCJFZYDX-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 326.4, ALogP 1.87, HBA 6, HBD 0, PSA 52.17, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1
InChIKey: WNNUWUFOKCHTRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.91, ALogP 4.24, HBA 5, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: IJJOLBIGOCYAHM-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 558.32, ALogP 5.11, HBA 4, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): O=C(CC(C(=O)O)C1CCCO1)NCCc1ccc2c(c1)OCO2
InChIKey: LYCIEYFODKZDIE-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.36, ALogP 1.34, HBA 5, HBD 2, PSA 94.09, QED 0.78
Compound (SMILES): CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1
InChIKey: KVMYVXFOMDCWAW-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.47, ALogP 3.72, HBA 5, HBD 1, PSA 64.74, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C(=O)C2(C)C
InChIKey: CKSFRAWCJQVPBE-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 309.37, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC(C)C2C)cc1S(=O)(=O)N1CCCCC1
InChIKey: UOUIXTOYOLMRHJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.57, ALogP 3.72, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OCC(=O)c1ccccc1
InChIKey: IJEPVAFPBBIESS-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 311.34, ALogP 2.23, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): O=C1C2CCCN2C(c2cccnc2)N1c1ccc(Cl)c(Cl)c1
InChIKey: YIFVYSKLNUMDFP-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 348.23, ALogP 3.9, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIKey: FBVRBCQCSQLBLK-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 381.41, ALogP 3.45, HBA 5, HBD 0, PSA 58.81, QED 0.69
Compound (SMILES): CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc21
InChIKey: HZOQDBMAMDXMKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.46, ALogP 3.26, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): CCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1ccccc1C
InChIKey: WMRJMWOIZFMKBK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 4.26, HBA 3, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): CC(C)c1nc(C#N)c(N2CCOCC2)o1
InChIKey: VXCDXFSCXMPSKM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 221.26, ALogP 1.51, HBA 5, HBD 0, PSA 62.29, QED 0.76
Compound (SMILES): CC(C)Oc1cc(-n2ccnc2S)c(Cl)cc1Cl
InChIKey: KOITVWHZYLEQLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.21, ALogP 4.26, HBA 4, HBD 1, PSA 27.05, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1OC
InChIKey: JUIJOBISCZBGCK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.52, ALogP 3.86, HBA 9, HBD 1, PSA 112.51, QED 0.35
Compound (SMILES): Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2)c1
InChIKey: BBBMUJSXZRQDHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.75, ALogP 3.37, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): N#Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIKey: NPRJNERRVKNNOW-NTEUORMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.34, ALogP 2.91, HBA 5, HBD 1, PSA 95.98, QED 0.77
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1C
InChIKey: OHFSCPZGKJAPSX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  5276 nM (pChEMBL 5.2779998779296875)
Descriptors: MW 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIKey: CDDCAFVGKIIDPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.41, ALogP 4.37, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=C1CC(Sc2ncccn2)C(=O)N1c1ccccc1
InChIKey: KJGDLMJJLCFJML-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 285.33, ALogP 1.9, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccccc3)C2=O)cc1
InChIKey: ZBXCMYNTZTWTQX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.49, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): O=S(=O)(CCCc1ccccc1)c1nc[nH]n1
InChIKey: BNAGZZVWNFFXPS-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 251.31, ALogP 1.21, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(NNC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: FFCCUMFAUNKMIH-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 301.26, ALogP 1.46, HBA 5, HBD 3, PSA 126.26, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2c(C)cccc2C)c1
InChIKey: BDXXGXDYUIOMHH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNC3CCCC3)c3ccc(C)cc32)cc1
InChIKey: GBFCCOGKTBRGJU-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 388.51, ALogP 5.37, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)cc1
InChIKey: OUXKIVUGVFPMCM-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 405.89, ALogP 5.37, HBA 5, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): COn1c2c(c3c4nonc4ccc31)CCCC2
InChIKey: XUEPYELDAHBGCR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.27, ALogP 2.11, HBA 5, HBD 0, PSA 53.08, QED 0.66
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1
InChIKey: URTHODOUMRXRFX-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.39, ALogP 1.22, HBA 8, HBD 2, PSA 123.31, QED 0.84
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1
InChIKey: IFTHUVXOPGWZRC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): O=C(Nc1ccnn1C1CCN(Cc2cccc(O)c2)CC1)C1CCCC1
InChIKey: DXQWMIVOQXBGSS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.48, ALogP 3.55, HBA 5, HBD 2, PSA 70.39, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)CSc1n[nH]c(N)n1
InChIKey: BKOJRIWOQDVGTO-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 264.31, ALogP 1.37, HBA 6, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: GWPLJXRAKALFKS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.83, ALogP 7.09, HBA 7, HBD 1, PSA 85.88, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIKey: ARFWFBRBFXKHNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 6.18, HBA 5, HBD 2, PSA 63.5, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CCC4)cc1
InChIKey: IJWMNGVIDBEGCE-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 354.46, ALogP 3.18, HBA 7, HBD 1, PSA 52.19, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccccc1
InChIKey: LENSAHMDLNIBOV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.48, ALogP 3.9, HBA 6, HBD 0, PSA 52.71, QED 0.5