lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HQRVILVXQIGODC-RMKNXTFCSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.62, ALogP 6.51, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): COc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WAGKNCTULDCRRT-ZHACJKMWSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.67, ALogP 6.25, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IZKYUKHROWESFM-DYTRJAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2cccc3c2OCO3)CC1
InChIKey: LGXAWLJVAUTPNN-MHWRWJLKSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.65, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)N1CCN(C(=O)CCCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OSSCZDSNGZNJLN-VHEBQXMUSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.63, ALogP 5.49, HBA 4, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): Nc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SGBSGHFCOPKJPE-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.64, ALogP 5.35, HBA 3, HBD 1, PSA 66.64, QED 0.25
Compound (SMILES): O=C(CCCCC(c1ccccc1)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YBINNPIWNMGBFX-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54290
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.64, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): Cn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: CGZQUNOXZJKWNX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.42, ALogP 2.44, HBA 6, HBD 0, PSA 84.51, QED 0.51
Compound (SMILES): CCCOP(=O)(OCCC)C(Nc1ccc(C(C)C)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GZEFIKYFYQREPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.47, ALogP 6.88, HBA 6, HBD 1, PSA 90.7, QED 0.22
Compound (SMILES): CCC1=NN(C(=O)c2cccc([N+](=O)[O-])c2)C(O)(c2ccc(C)cc2)C1
InChIKey: IESJVVPRMOTVCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.38, ALogP 3.36, HBA 5, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CTXLNJUJQXDPMK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.94, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: MOVDKHAIOCRVHH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.38, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3Cc4ccccc4CC3C(=O)O)nnc2-c2cccnc2)c(C)c1
InChIKey: OWGTZJTYOAMJGF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.6, ALogP 4.08, HBA 7, HBD 1, PSA 101.21, QED 0.4
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: LLCJFFWSHVFBRR-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 309.8, ALogP 1.87, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CSc1nc(C)cc(Oc2ccccc2)n1
InChIKey: JDPFUFWTNNYKNX-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 232.31, ALogP 3.3, HBA 4, HBD 0, PSA 35.01, QED 0.6
Compound (SMILES): COc1cc(C(=O)OCCCN(C)C)cc(OC)c1OC.Cl
InChIKey: WJZJRJAETJEOIB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.35, ALogP 1.82, HBA 6, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C
InChIKey: AXGBIOYDYFLZIH-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 444.51, ALogP 2.7, HBA 6, HBD 1, PSA 98.08, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1[N+](=O)[O-]
InChIKey: WWSPBRQCRFZNHV-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 406.44, ALogP 4.04, HBA 6, HBD 1, PSA 107.13, QED 0.52
Compound (SMILES): COc1ccccc1OCC(=O)NC1CCCCCC1
InChIKey: XXSZZDAACPYXKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.36, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: FQHLMXHNMDYRBH-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 403.37, ALogP 2.41, HBA 9, HBD 0, PSA 142.5, QED 0.34
Compound (SMILES): CCCCc1ccc2[nH]cc(CCN)c2c1.Cl
InChIKey: NNOAPUXFPZEYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 216.33, ALogP 3.01, HBA 1, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): COc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1
InChIKey: QNWOSEAPLYDWOJ-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 335.4, ALogP 4.18, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): Cn1nccc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: AOYIDDZUHJFTQH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.47, ALogP 2.87, HBA 5, HBD 0, PSA 44.61, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
InChIKey: WYMDXXSMQXLDSI-FOCLMDBBSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.3, ALogP 3.6, HBA 5, HBD 1, PSA 85.36, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: PQKQWTOMEFOKFL-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 329.35, ALogP 2.21, HBA 5, HBD 0, PSA 76.82, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: BSMFIIJZNTYYNS-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.89, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: HMSVYYSRYWACNP-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 398.48, ALogP 3.12, HBA 5, HBD 0, PSA 52.82, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
InChIKey: HHFOJJPMYGVDGR-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 307.79, ALogP 2.8, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1CC(C)(NC(=O)C1C(=O)c1ccccc1)O2
InChIKey: RLOAOVWZVUHPEY-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 337.38, ALogP 2.91, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): CN(C)C(=O)Oc1ccc(Cl)c2cccnc12
InChIKey: IUMRVZXBWCGXGM-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 250.69, ALogP 2.95, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C(C)C)C2=O
InChIKey: WWKUPPINANCJSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIKey: CEZKCBWVJJFEMD-HNNXBMFYSA-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 404.49, ALogP 2.83, HBA 7, HBD 2, PSA 102.44, QED 0.7
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc(F)cc1)C2
InChIKey: HUGQCGWAJKBREY-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 287.29, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: XWSTXMJMXOVOBY-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 269.73, ALogP 4.13, HBA 2, HBD 0, PSA 21.48, QED 0.64
Compound (SMILES): CCNc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1[N+](=O)[O-]
InChIKey: AMCFZWMLHHZUAS-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.41, ALogP 4.2, HBA 6, HBD 2, PSA 97.16, QED 0.53
Compound (SMILES): O=C(NCc1cccnc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12
InChIKey: CVOOOECUHRTPEI-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 407.45, ALogP 4.99, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1
InChIKey: PBFBIRXVBJCHBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.43, ALogP 2.45, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1
InChIKey: UWPRYCXYILOQNJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.29, ALogP 2.01, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCO3)cc1
InChIKey: KEOQYPMORPBHTK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 3.86, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CN(C)/C=C1/NC(=S)NC1=O
InChIKey: CDUAFWFRAZFSIC-ONEGZZNKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 171.22, ALogP -0.61, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIKey: FNZIQFHZOIRQGG-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 436.99, ALogP 5.38, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)no1
InChIKey: LQLPVQJPCQOOIO-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 399.46, ALogP 3.89, HBA 9, HBD 1, PSA 106.94, QED 0.49
Compound (SMILES): COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: XFTUIYAMZMOGOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 222.25, ALogP 2.97, HBA 3, HBD 0, PSA 37.43, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIKey: FQUBNFDHMFYSIT-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 464.45, ALogP 1.39, HBA 9, HBD 1, PSA 137.54, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(C#N)ccc(N(C)C)c12
InChIKey: ZZJPUYGHSRTAPO-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.32, ALogP 2.84, HBA 3, HBD 0, PSA 30.27, QED 0.81
Compound (SMILES): O=C(c1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12
InChIKey: DTXYMQJLZWEPNY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 394.47, ALogP 4.85, HBA 3, HBD 0, PSA 42.31, QED 0.46
Compound (SMILES): COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N
InChIKey: BVYAJSZTEHJZQQ-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 298.37, ALogP 3.64, HBA 5, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): COc1cc(CNn2nnnc2N)ccc1OCc1c(Cl)cccc1Cl
InChIKey: RDIQHWBHSUQDMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.25, ALogP 2.89, HBA 8, HBD 2, PSA 100.11, QED 0.63
Compound (SMILES): Nc1ccc(-c2cnc(-c3ccc(N)cc3)nc2)cc1
InChIKey: LJQRDZHDYMOIIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.32, ALogP 2.98, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O
InChIKey: DQPCWQPUOVEKFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.32, ALogP 4.64, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCC(=O)NC1CCCCCC1
InChIKey: STSNXKMBWFFZJN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 2.33, HBA 5, HBD 1, PSA 90.06, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C[S+]([O-])c2ccc(F)cc2)cc1
InChIKey: FOEXXOSQZHPYJW-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 307.35, ALogP 2.58, HBA 3, HBD 1, PSA 61.39, QED 0.86
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc(Cl)cc1
InChIKey: DJJPOYVHYVGPMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.05, ALogP 4.43, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): COc1ccccc1OCCCCCc1c(C)n[nH]c1C
InChIKey: RLBDOCZNVOPWMH-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 288.39, ALogP 3.83, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)no1
InChIKey: BKYYBNZKXASDLW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.39, ALogP 2.9, HBA 8, HBD 1, PSA 99.37, QED 0.68
Compound (SMILES): N#CC1=C2SC=C(c3ccc(Br)cc3)N2CCCC1=O
InChIKey: IQAITVLWGUFXPT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.24, ALogP 3.89, HBA 4, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nc3ccccc3n2CCC#N)cc1
InChIKey: LBWBFOYVXRZDJB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.45, ALogP 3.27, HBA 5, HBD 0, PSA 75.75, QED 0.68
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N2CCCC(C)C2)cc1
InChIKey: OYCCRLOXRRVOJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Brc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1
InChIKey: VVPPEWSHABGJGH-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 385.33, ALogP 5.57, HBA 3, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WQWHEYJPALUSSM-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 414.89, ALogP 3.87, HBA 6, HBD 2, PSA 97.49, QED 0.6
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)ccc1O
InChIKey: VXWGDPJHAFSNPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.42, ALogP 5.16, HBA 5, HBD 2, PSA 74.94, QED 0.65
Compound (SMILES): Cl.Cn1c(=O)c2c(ncn2CCCC(=N)N2CCOCC2)n(C)c1=O
InChIKey: IKCPNNWJVJIZHE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP -0.48, HBA 8, HBD 1, PSA 98.14, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: MDKZURGZQQOBGZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.51, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1OC
InChIKey: OCBXKQUEFPTLAP-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 337.4, ALogP 2.82, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3nc2O)N2CCC(C)CC2)cc1
InChIKey: YWUZYXACBGAZHW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.57, ALogP 3.81, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): COc1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: YKDMJPACCVKIBS-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 335.38, ALogP 2.16, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C2CCCC2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: ZWCWKOGFSPPIJA-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 309.37, ALogP 3.19, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4cccs4)CCCC3C2c2cccs2)n1
InChIKey: SKOXSGNLZJALPP-WYMLVPIESA-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 467.58, ALogP 5.37, HBA 8, HBD 0, PSA 93.63, QED 0.37
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIKey: YISCRAJPHFGUSO-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.47, ALogP 1.86, HBA 4, HBD 1, PSA 94.99, QED 0.84
Compound (SMILES): O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1cc(Cl)ccc1O
InChIKey: YTAGOVZFHNRIQG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.76, ALogP 1.33, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(S)=NN(c2ccccc2)c2ccccc2)cc1
InChIKey: IZBYLHOYWUWZES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.51, ALogP 6.26, HBA 2, HBD 2, PSA 27.63, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: QMHLSTUDRCXMAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.69, ALogP 4.54, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccccc1Br
InChIKey: HYODUSKFLIYPKG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.18, ALogP 2.82, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21
InChIKey: HOAGPQCXLQZDIU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.76, ALogP 4.27, HBA 2, HBD 0, PSA 22, QED 0.52
Compound (SMILES): COc1cccc(-c2csc(NNC(=O)c3cccs3)n2)c1
InChIKey: HERMZKVIZDMATB-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 331.42, ALogP 3.64, HBA 6, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIKey: FUASMFGPLPZMKN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.52, ALogP 3.64, HBA 7, HBD 1, PSA 106.15, QED 0.33
Compound (SMILES): Cc1csc(Nc2ccccc2C(F)(F)F)n1
InChIKey: CWFYLIGSHQYRNF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.27, ALogP 4.21, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIKey: WFYQUXUBUIVSHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.73, ALogP 4.16, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): O=C1CN(C(=O)/C=C/c2ccco2)c2ccccc2N1
InChIKey: SXKFAZPMGZFDEY-BQYQJAHWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.27, ALogP 2.28, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc([N+](=O)[O-])c1C)oc1ccccc12
InChIKey: QYTLRVWZJUAWQZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.37, ALogP 5.06, HBA 5, HBD 1, PSA 94.61, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3C)cc1OC
InChIKey: SLGZLNLPUSPSQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.36, ALogP 1.07, HBA 8, HBD 2, PSA 103.19, QED 0.65
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: IZBWZENMJXPRGR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.94, ALogP 3.83, HBA 8, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(C)nc3)on2)c1C
InChIKey: LXNQXJACOXDBLZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.43, ALogP 2.72, HBA 7, HBD 1, PSA 95.07, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCc4ccccc43)n12
InChIKey: HOGXVUDPSMVMNC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 4.88, HBA 5, HBD 0, PSA 50.5, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)SC2=NCCS2)cc1
InChIKey: YUHPMCGZMGYTOH-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 237.35, ALogP 2.97, HBA 4, HBD 0, PSA 29.43, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Br)cc1
InChIKey: UCBCPJLIKAKYAL-VZUCSPMQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.37, ALogP 4.41, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: HQIXSRILSRWVDQ-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 383.49, ALogP 1.88, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1
InChIKey: WFPSZAUTXCHPLZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.81, HBA 8, HBD 0, PSA 61.94, QED 0.46
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: YTYHMWHBUBHGCH-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 378.54, ALogP 4.16, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(C)on3)c2n1
InChIKey: YXVACVPMSPHONX-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 366.2, ALogP 4.16, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: DFAHHDKPMZEOST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.45, ALogP 4.31, HBA 4, HBD 3, PSA 100.44, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc1
InChIKey: TUPIBXNRCCGDDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.52, ALogP 4.25, HBA 7, HBD 2, PSA 89.28, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1
InChIKey: BOKPCMPHEOIMDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52