lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: OAUUYDZHCOULIO-BTJKTKAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)c(Br)c1)N1CCCC1
InChIKey: MTEZCAGMDIZOMX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 11164.87 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.13, ALogP 3.22, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc2[nH]c(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)nc2c1
InChIKey: NVTRMAMBWJAXLX-PBHICJAKSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 27128.74 nM (pChEMBL 4.570000171661377)
Descriptors: MW 351.39, ALogP 2.88, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 978.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5c4CCCC5)CC[C@@H]32)C1
InChIKey: QYEIQYJLVREYBI-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.66, ALogP 5.35, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ccccc54)CC[C@@H]32)C1
InChIKey: PNRLOCDAUHBIHX-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.62, ALogP 5.63, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]32)C1
InChIKey: BTLWEEGNXUJKKB-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ncccc54)CC[C@@H]32)C1
InChIKey: KOMBGWPXIHBMLL-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 978.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5c4CCCC5)CC[C@@H]32)C1
InChIKey: QYEIQYJLVREYBI-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.66, ALogP 5.35, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ccccc54)CC[C@@H]32)C1
InChIKey: PNRLOCDAUHBIHX-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.62, ALogP 5.63, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]32)C1
InChIKey: BTLWEEGNXUJKKB-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ncccc54)CC[C@@H]32)C1
InChIKey: KOMBGWPXIHBMLL-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1cncc(Br)c1
InChIKey: FMGCUUYOBNZBAR-GIDUJCDVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373, ALogP 2.96, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nc(C)cs2)=C(C#N)C1c1cccs1
InChIKey: DBCSYFDELLOSOP-KNTRCKAVSA-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 460.61, ALogP 4.98, HBA 9, HBD 2, PSA 107.6, QED 0.56
Compound (SMILES): CCCCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2ccccc2c1=O
InChIKey: BRJACYJNKWQTLV-JCZQYWQXSA-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 356.45, ALogP 3.66, HBA 7, HBD 2, PSA 102.76, QED 0.26
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1
InChIKey: HSYPSUYBPAOGKB-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 3.65, HBA 4, HBD 2, PSA 63.3, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIKey: IFNIPHXNGDAQIK-RGVLZGJSSA-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 402.25, ALogP 3.05, HBA 4, HBD 2, PSA 82, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: HQQAGEXTLIVRIV-CYSJBEJYSA-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 424.46, ALogP 4.74, HBA 5, HBD 1, PSA 80.9, QED 0.15
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c(OC)c1OC
InChIKey: OXNRLOKLAIEJIC-DJKKODMXSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 2.35, HBA 9, HBD 2, PSA 99.44, QED 0.49
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIKey: ZJZDWBMDIPWEIB-GIJQJNRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.23, ALogP 2.65, HBA 5, HBD 3, PSA 95.3, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: PNKQOBZUVJCMEO-OEAKJJBVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.41, ALogP 4, HBA 8, HBD 1, PSA 146.2, QED 0.29
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
InChIKey: FCIINDKJSDJDMO-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.34, ALogP 4.14, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1/N=C/N(C)C
InChIKey: RIMHJWNZVJUABC-GQJAYTKNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 3.32, HBA 5, HBD 0, PSA 54.79, QED 0.38
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1
InChIKey: CYYZSGYEAZJPDJ-NTUHNPAUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(Cl)ccc1O
InChIKey: OZYLZPQDYGXYOQ-DJKKODMXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.74, ALogP 3.29, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: IFBWUVGRCCHEGR-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1C
InChIKey: RPKOCDHAVBDRHZ-DICXZTSXSA-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 411.51, ALogP 4.84, HBA 4, HBD 1, PSA 55.62, QED 0.35
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccccc1
InChIKey: KEDQTKDCSVISKR-OHLIEYPOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.35, ALogP 2.13, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)O/N=C2/CCCc3ccc(OC)cc32)cc1
InChIKey: NYALZPMIXYUPGG-UZYVYHOESA-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 340.38, ALogP 3.99, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: VXVVMRDWWQCBQD-KGUOSTGJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 3.29, HBA 7, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)c1ccccc1F
InChIKey: DUISHBGRWCZFSH-WSDLNYQXSA-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 361.8, ALogP 3.29, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C
InChIKey: QLAQTVOGKKYMAM-SRZZPIQSSA-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 380.9, ALogP 3.6, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JJETYWYLPDDYKQ-AIPJJBHZSA-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 353.33, ALogP 3.14, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: UQLSPHPMYIIASW-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1
InChIKey: JCIFSCHJLFKSNT-LPYMAVHISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: JUPUCSFUGFSMQP-GIJQJNRQSA-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 330.37, ALogP 1.33, HBA 5, HBD 3, PSA 113.65, QED 0.45
Compound (SMILES): CCOC(=O)C/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: MIGKLIDXTWXIPT-PXLXIMEGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.38, ALogP 3.09, HBA 6, HBD 1, PSA 105.14, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: GJHJPGBFQCLNNC-RGVLZGJSSA-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 322.37, ALogP 3.03, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: GWTHRDOBDZCSLM-GZTJUZNOSA-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 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.35
Compound (SMILES): O=C(N/N=C/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: LVMLBGLJSXLPTC-JBOZTJCHSA-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 311.3, ALogP 2.91, HBA 5, HBD 2, PSA 104.83, QED 0.38
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12
InChIKey: UKFVTDXLICKGEA-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIKey: RKFFNBHTPIORQD-AWNIVKPZSA-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 = 34838.02 nM (pChEMBL 4.460000038146973)
Descriptors: MW 267.67, ALogP 2.11, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIKey: ZCLJKTQQCCGDAE-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.38, ALogP 2.29, HBA 5, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)Nc1ccc(F)cc1
InChIKey: CGQUKKDMZFUTKI-VVEOGCPPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.44, ALogP 5.2, HBA 4, HBD 2, PSA 75.49, QED 0.23
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OC)c(O)c2)c1C#N
InChIKey: LSHQXYMXKKSCIX-ZVBGSRNCSA-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 384.39, ALogP 1.65, HBA 8, HBD 2, PSA 126.06, QED 0.52
Compound (SMILES): CCCCCCCCC(=O)N/N=C/c1ccccn1
InChIKey: RTUCWUQNJZFQFF-GHRIWEEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.37, ALogP 3.28, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: GUVPXPPVHULKJG-LUWGDHOESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-PUZWSPMBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: BDSYBCMDCLKRGK-FCDQGJHFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.38, ALogP 2.02, HBA 6, HBD 0, PSA 92.52, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(N)cc1
InChIKey: AUGHAQKWDIHKOL-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.37, ALogP 2.13, HBA 6, HBD 3, PSA 115.04, QED 0.43
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccoc2)c(O)c(C(C)C)c1
InChIKey: UIHUDCHJXXRNET-DJKKODMXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 4, HBA 4, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: GWCHQODGUMSQSG-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.73, ALogP 3.78, HBA 5, HBD 2, PSA 104.83, QED 0.49
Compound (SMILES): COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1
InChIKey: OJCKPAKUXJKJDU-HYARGMPZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.53, ALogP 2.79, HBA 6, HBD 1, PSA 97.3, QED 0.48
Compound (SMILES): COc1ccc(O)c(/C=N/c2cc(C)on2)c1
InChIKey: MAAUAXGEBLCBNI-NTUHNPAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.24, ALogP 2.45, HBA 5, HBD 1, PSA 67.85, QED 0.83
Compound (SMILES): Oc1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: YGMCRQACFHLUCL-QGOAFFKASA-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 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 51.96, QED 0.87
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)c2)cc1
InChIKey: UAUNINAKZZRXOT-OVVQPSECSA-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 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): O/N=C/c1ccc2ccccc2c1
InChIKey: VJSUSMMBIMGSHW-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 171.2, ALogP 2.65, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): BrC(/C=C\c1ccccc1)=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QEJRAQJWLWLEOF-VEYFHRDASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC
InChIKey: QGOFMXFNTYAVTA-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.78, HBA 6, HBD 1, PSA 89.35, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C(/C=N/Cc2ccccn2)=C(O)C1
InChIKey: QDNQMSGZEOGPTE-MHWRWJLKSA-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 258.32, ALogP 2.85, HBA 4, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/O
InChIKey: LIYOPAGSFBPNBS-IZZDOVSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.2, ALogP 2.28, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: LXODTGGVQOMFPC-SRZZPIQSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.44, ALogP 4.23, HBA 6, HBD 0, PSA 72.8, QED 0.45
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: GMGMYJIETWLNHE-MLVDXBBYSA-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 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)CC3CCCC3)CC2)=C(O)C1
InChIKey: QPUQZVCEKOJKOC-XQNSMLJCSA-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 389.54, ALogP 2.98, HBA 5, HBD 1, PSA 73.21, QED 0.71
Compound (SMILES): COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1OC
InChIKey: ALDAPEUACGMZAV-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 17790 nM (pChEMBL 4.75)
Descriptors: MW 318.33, ALogP 0.56, HBA 7, HBD 1, PSA 88.92, QED 0.64
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1
InChIKey: DFMMJFJHMDPBTJ-VXLYETTFSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 3.39, HBA 6, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: RKUBBVKEUJSYAL-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 443.56, ALogP 3.86, HBA 7, HBD 2, PSA 76.63, QED 0.54
Compound (SMILES): C/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N/NC(N)=S
InChIKey: SIDXNLUESVPAMK-NSIKDUERSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.26, ALogP 1.98, HBA 4, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: QNARWJRYSNURCJ-WOJGMQOQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.38, ALogP 2.78, HBA 5, HBD 2, PSA 117.46, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)/C(=N/NC(=O)c1ccco1)CCC2
InChIKey: GCEKSWZTBFQMQD-QGOAFFKASA-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 314.34, ALogP 2.77, HBA 5, HBD 1, PSA 73.06, QED 0.88
Compound (SMILES): O=C(N/N=C\C=C\c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: HLAUOCIWPZYJNQ-LCUBDLGASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.21, ALogP 3.61, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1
InChIKey: MSXJLGPMFXKMAX-LICLKQGHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.78, QED 0.37
Compound (SMILES): C/C(CC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GYMROSFEACVKDZ-NTEUORMPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.08, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1
InChIKey: SRJVWXOICWFAMO-AYSLTRBKSA-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 385.61, ALogP 2.33, HBA 6, HBD 1, PSA 77.74, QED 0.65
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1
InChIKey: UZZQSMWNJQJJKG-SKZWUVKFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COC(=O)Cn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIKey: WMXMNFXGTPHTAZ-QURGRASLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.55, ALogP 2.18, HBA 9, HBD 0, PSA 113.26, QED 0.46
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: XUXSAVQSFURHKW-LFVJCYFKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.5, ALogP 1.8, HBA 12, HBD 1, PSA 127.44, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIKey: BFPOBDYFUOHZEZ-MDWZMJQESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.39, ALogP 2.04, HBA 5, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(O)c1
InChIKey: SIZRILDZWSFJEO-LICLKQGHSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 315.38, ALogP 2.49, HBA 7, HBD 3, PSA 93.87, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1[N+](=O)[O-]
InChIKey: HTUWGRJXIMHWNP-VGOFMYFVSA-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 309.73, ALogP 3.07, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cccc2ccccc12
InChIKey: WKQZZWCJNCETGI-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.37, ALogP 3.16, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccncc1
InChIKey: JJRKCJKZOGFYPI-HYARGMPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 4.02, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: MMXGXIVVWSANMS-GZTJUZNOSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.33, ALogP 3.34, HBA 5, HBD 1, PSA 53.66, QED 0.59