lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: JXYVADBCSBKTEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.44, ALogP 4.79, HBA 5, HBD 1, PSA 55.36, QED 0.57
Compound (SMILES): Cl.O=C(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: DJZSMPHBAWXHGM-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 310.38, ALogP 3.92, HBA 3, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): COCCN1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O
InChIKey: SGMNXNROCGFZIP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.35, ALogP 1.25, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(C(C)C)cc1
InChIKey: QBWJJOOWWDOEMX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.45, ALogP 3.61, HBA 4, HBD 1, PSA 67.76, QED 0.65
Compound (SMILES): COCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O
InChIKey: RCPNZVOGYJXEOE-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 443.5, ALogP 1.01, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: QBZKKBNWRSLLRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 2.42, HBA 5, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIKey: IKLTZJXXVYQTEG-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 355.49, ALogP 1.99, HBA 4, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC
InChIKey: SPGYOOOBHVGZBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.55, ALogP 3.3, HBA 8, HBD 1, PSA 101.68, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ncn(Cc3ccccc3)n2)cc1
InChIKey: QMZGEOIUAOESAF-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 413.5, ALogP 2.61, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): Cc1ccccc1C(O)(Cc1ccccc1)C1CN2CCC1CC2.Cl
InChIKey: GDNFLBCYOKSXRE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.46, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1
InChIKey: IQOLQRXUHNRTIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.6, ALogP 4.52, HBA 9, HBD 1, PSA 81.93, QED 0.4
Compound (SMILES): N=c1c2c(ncn1CCCO)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIKey: MRUALKVKCHECFW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.13, QED 0.49
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: SUFPVJHUWFGTCI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.48, ALogP 2.81, HBA 7, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-]
InChIKey: IMJOWVNDQJOJND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.39, ALogP 1.82, HBA 4, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIKey: PUOKWKNXLNSDMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.82, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N
InChIKey: PBCICOXDOPCJBK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 488.56, ALogP 5.8, HBA 6, HBD 1, PSA 78.67, QED 0.36
Compound (SMILES): COCCNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: HROSWOVLLCPIGP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.43, ALogP 2.3, HBA 9, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CNCC2CCCCC2)cc1S(=O)(=O)N(C)C
InChIKey: SSOCYGWVUVGHHQ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 367.52, ALogP 2.35, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: MYUVFLJJVFPFOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.35, ALogP 1.5, HBA 6, HBD 1, PSA 72.7, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2SC)cc1OC
InChIKey: VNJULVDLGNGIED-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.37, ALogP 3.07, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1
InChIKey: BZHRCULYXFTKJF-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 349.43, ALogP 2.14, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): Cl.Clc1ccc(CNC2CN3CCC2CC3)cc1
InChIKey: OHWQINPQVAXCHO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.77, ALogP 2.52, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: AMPCSRUIXQSMCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC.Cl
InChIKey: PUOJILBXEWJKOQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.43, ALogP 2.47, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
InChIKey: BVBLGUAZPRKLBS-RAXLEYEMSA-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 375.48, ALogP 3.41, HBA 5, HBD 2, PSA 86.29, QED 0.44
Compound (SMILES): O=C1CC(c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)CN1
InChIKey: JIQASZPZHZOJTK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.49, ALogP 1.8, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1NC(=O)c1ccco1
InChIKey: SKVNACLQMJDJNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.5, ALogP 4.76, HBA 7, HBD 2, PSA 110.53, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1
InChIKey: CNNVQSJKWGITOR-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 316.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): CCc1cccc(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: UFBMBKCZHAQWSY-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 230.31, ALogP 2.91, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C(C)=O)cc2)c(Br)c(OC)c1OC
InChIKey: ICZMSVVYRZKGAH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.25, ALogP 3.93, HBA 5, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1ccccc1
InChIKey: WHDGQXXUELGSCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 4.12, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIKey: CQCFHVOTOYOTSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.48, ALogP 4.7, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(N2CCOCC2)cc1
InChIKey: YUEFARKKQMWCDV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.57, ALogP 1.79, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CC1CC(C)CN(CC(=O)Nc2ccc3c(c2)OCCO3)C1.O=C(O)C(=O)O
InChIKey: FMCWZSAJRFPQJK-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 304.39, ALogP 2.37, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CCCCCC(=O)N1CC2(CC(c3cccc(NC(=O)[C@@H]4CCC(=O)N4)c3)=NO2)C[C@@H]1C(N)=O
InChIKey: XWQUPZOVTAFPLH-XMAXTCPOSA-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 469.54, ALogP 1.43, HBA 6, HBD 3, PSA 143.19, QED 0.49
Compound (SMILES): CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: KAGZAFKDOSGALN-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 388.37, ALogP 2.89, HBA 6, HBD 0, PSA 86.22, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1
InChIKey: HYYNDJCSIMZIJW-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 389.89, ALogP 5.33, HBA 3, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): COC(=O)c1ccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1
InChIKey: XBDNBCQTDLLLTO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  28900 nM (pChEMBL 4.539000034332275)
Descriptors: MW 420.85, ALogP 5.48, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): OCC1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccccc2)CC1
InChIKey: VRNKPORYDDTFBU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 4.52, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)NCCN2C(=O)CSC2=O)c1
InChIKey: SFVBGKDUDRANCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.47, ALogP 0.87, HBA 9, HBD 1, PSA 110.08, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2sccc2C)c2nc3ccccc3o2)cc1
InChIKey: UJIXBSFPZDTALY-GHRIWEEISA-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 375.45, ALogP 5.63, HBA 5, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: HJUMOQDLKUVUJN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.37, ALogP 1.8, HBA 4, HBD 3, PSA 99.77, QED 0.78
Compound (SMILES): CCc1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: DGABAVZGIZRFBI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 267.29, ALogP 1.59, HBA 5, HBD 2, PSA 100.61, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: SOZKBJHGRKJKLY-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 336.39, ALogP 2.74, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC3)c(C)o2)c1
InChIKey: IEQXQRFOROYWDK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.48, ALogP 2.97, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(C)=O)ccc32)C1
InChIKey: DCQYGNLZEVVQIQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.35, ALogP 1.46, HBA 5, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: FWYUARUPOFEUNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.55, ALogP 3.12, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(Br)c1
InChIKey: GKJJOADDFBPJLA-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 455.35, ALogP 4.44, HBA 4, HBD 0, PSA 53.76, QED 0.55
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)CCCC2)cc1OC
InChIKey: YQGULLWEZXQQPA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12305.95 nM (pChEMBL 4.909999847412109)
Descriptors: MW 510.62, ALogP 4.36, HBA 7, HBD 2, PSA 119.51, QED 0.46
Compound (SMILES): COC(=O)CSC1=C(C#N)C(=O)NC(c2ccccc2)S1
InChIKey: BMVMKTNMDRHJOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 320.4, ALogP 2.19, HBA 6, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): CNC(=O)N(O)C1N(c2ccccc2)C(=S)SC1(C)C
InChIKey: GXEFGFSHZSHJEM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.43, ALogP 2.66, HBA 4, HBD 2, PSA 55.81, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)c1
InChIKey: CWEAFIVFAILFJQ-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 377.38, ALogP 4.62, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: ZVIXDBLFHTVXBC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.73, ALogP 3.68, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): Cc1cc(SCc2cc(=O)n3ccsc3n2)nc2ccccc12
InChIKey: QBFSUKAFOASAFB-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 339.45, ALogP 3.9, HBA 6, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): CC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(CC(=O)N2CCOCC2)C1=O
InChIKey: LZRIQYAXOFMDBL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 417.46, ALogP 0.52, HBA 6, HBD 0, PSA 88.62, QED 0.71
Compound (SMILES): Cc1cc(C2=CC(C)(c3cc(C)oc3C)Nc3nc(C(F)(F)F)nn32)c(C)o1
InChIKey: PMGFQTCDUXDWMI-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 392.38, ALogP 4.95, HBA 6, HBD 1, PSA 69.02, QED 0.67
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N3CCC(OC)CC3)CCC2=O)cc1
InChIKey: YTYTVPKBWQMVOZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 2.11, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: VCMMZCZOOKDJTK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.45, ALogP 3.05, HBA 6, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1
InChIKey: ATFKOCPYDSEOJR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.42, ALogP 2.54, HBA 6, HBD 2, PSA 110.28, QED 0.68
Compound (SMILES): N#CCCN(Cc1cccs1)C(=O)c1ccc(Cl)cc1
InChIKey: YHSKRUJUVJXGOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.8, ALogP 3.96, HBA 3, HBD 0, PSA 44.1, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIKey: PANWEMWZTBRQNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.44, ALogP 2.97, HBA 6, HBD 1, PSA 105.77, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)cc1
InChIKey: WEOIHSWYVTXHHQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.48, ALogP 3.08, HBA 8, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)C3CC3)c(N)c2c1
InChIKey: IDGJAOSBVMWCRL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 231.25, ALogP 2.62, HBA 4, HBD 1, PSA 65.46, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(C(S)=Nc3ccccc3)CC2)cc1
InChIKey: UKQWHQCLFVMXSX-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 311.45, ALogP 3.73, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: WJYVGTXRKDYUSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.33, ALogP 3.67, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C
InChIKey: UIYJICROOQGZQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 2.52, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3F)c2C)c(=O)c2ccc(C)nc21
InChIKey: YJDSSFCFALDDOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.49, ALogP 4.31, HBA 7, HBD 0, PSA 83.19, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)C(C)(C)O2
InChIKey: FQEZYPYHZWEJJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 496.58, ALogP 3.21, HBA 5, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1
InChIKey: MUHHFOKRZDQJBW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.81, ALogP 3.79, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: UVKFZPJATGQLHN-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 324.29, ALogP 2.07, HBA 5, HBD 0, PSA 97.59, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1C
InChIKey: BIDCOMGVSKFVBA-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 352.43, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): C=CCC1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC
InChIKey: MTAQOUFKTSAFTA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.26, ALogP 1.81, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIKey: SRTIAOKLGSHUFO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.75, ALogP 4.11, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: OOMPWWOUDRWLBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.42, ALogP 3.46, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CC(C)c1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: NVOSJOANUOFMIW-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 376.5, ALogP 4.23, HBA 4, HBD 0, PSA 36.69, QED 0.62
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])cc1OC
InChIKey: DFABUFSOETYUEF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.44, ALogP 2.46, HBA 9, HBD 2, PSA 162.65, QED 0.38
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(Cl)c3)[n+]2[O-])cc1
InChIKey: LXNKWNGAHITINV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.77, ALogP 2.99, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): COC(=O)c1ccc(OC(=O)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIKey: HDGADFLOIICSDL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.5, ALogP 3.66, HBA 6, HBD 0, PSA 89.98, QED 0.31
Compound (SMILES): CCc1ccc(/C(O)=C(/C([S-])=NCCN2CCOCC2)[n+]2ccccc2)cc1
InChIKey: MTCQSYBXBSOPQW-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 397.54, ALogP 2.7, HBA 5, HBD 1, PSA 48.94, QED 0.26
Compound (SMILES): COc1ccc(CCC(=O)NCc2ccco2)cc1
InChIKey: FYHMXFUZLJNSQZ-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 259.31, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): CCOc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: BCRJGHBBWYQALY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.41, ALogP 3.17, HBA 4, HBD 1, PSA 37.72, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)NC1CCCCC1
InChIKey: PADSXLXRPXQPMP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.55, ALogP 3.66, HBA 2, HBD 3, PSA 73.47, QED 0.7
Compound (SMILES): COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XKLOWQOIRGUZMI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 1.32, HBA 7, HBD 3, PSA 131.83, QED 0.37
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2OC)c1C
InChIKey: BISPJIANTFGQEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.51, ALogP 2.57, HBA 7, HBD 2, PSA 112.17, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccccc2NC(=O)c2ccccc2Cl)cc1Cl
InChIKey: UZPQKRYKGJWDKS-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 445.37, ALogP 6.28, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)c2cccnc12
InChIKey: JFISWSJNOYJQOI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.37, ALogP 3.71, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Nc1nonc1-c1noc(N2CCOCC2)n1
InChIKey: PHNGULWPCNBQHL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.21, ALogP -0.46, HBA 9, HBD 1, PSA 116.33, QED 0.74
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: BKXOUWZCTUCIIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 1.87, HBA 8, HBD 2, PSA 111.44, QED 0.49
Compound (SMILES): CCN1CCc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2C1
InChIKey: TURUGYAHLFATBO-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 377.51, ALogP 4.29, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): Cc1cc(C)c(C#N)c(OCC(=O)c2ccccc2)n1
InChIKey: ZREGLHYIEYIJGQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 2.83, HBA 4, HBD 0, PSA 62.98, QED 0.8
Compound (SMILES): O=C(CNCC1CCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: IONOBPPQISTFMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.49, ALogP 3.79, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Br)C1CCCC1
InChIKey: ZHHIWWVIBAGAGK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.25, ALogP 3.45, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(c1cccs1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1
InChIKey: TZVZWEYFIJOUDT-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 354.44, ALogP 2.35, HBA 6, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): CCn1c(=O)c(C(=O)NCCNCCO)c(O)c2ccccc21.Cl
InChIKey: ZSSKOZUCRGEWFO-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 319.36, ALogP 0.04, HBA 6, HBD 4, PSA 103.59, QED 0.54