lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1
InChIKey: LSQXFROVPNDBMN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 603.46, ALogP 3.73, HBA 10, HBD 2, PSA 146.68, QED 0.22
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIKey: WBTXDANWVHPDGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.46, ALogP 3.73, HBA 10, HBD 2, PSA 146.68, QED 0.22
Compound (SMILES): COc1ccc(Cl)c(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIKey: ADKWUFCPMCLUKI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 637.9, ALogP 4.39, HBA 10, HBD 2, PSA 146.68, QED 0.2
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccccc1
InChIKey: NECQSUNUSOOPMU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 557.43, ALogP 3.6, HBA 8, HBD 2, PSA 128.22, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: BIHSQJMJRJBBHK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.46, ALogP 3.91, HBA 8, HBD 2, PSA 128.22, QED 0.26
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIKey: RULBFQDDCRBSBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.88, ALogP 4.25, HBA 8, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: VIQIKJNRAFJKTQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 636.33, ALogP 4.36, HBA 8, HBD 2, PSA 128.22, QED 0.23
Compound (SMILES): CCc1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: DTSHFCFWFUAWDU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 585.48, ALogP 4.16, HBA 8, HBD 2, PSA 128.22, QED 0.24
Compound (SMILES): CC(C)c1ccc(-c2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YBMIXYLICGEZNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 599.51, ALogP 4.72, HBA 8, HBD 2, PSA 128.22, QED 0.22
Compound (SMILES): CNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: BRSITRUZDCGGKH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 560.23, ALogP 2.79, HBA 8, HBD 2, PSA 128.22, QED 0.38
Compound (SMILES): CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: PIJUSICWAKBTEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 574.26, ALogP 3.18, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: FAYAMAAFPRXGJT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 602.31, ALogP 3.96, HBA 8, HBD 2, PSA 128.22, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)NC1CC1
InChIKey: LKOLDYBWXOYQMQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 586.27, ALogP 3.33, HBA 8, HBD 2, PSA 128.22, QED 0.35
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Activation of human alpha1beta3gamma2L GABA A receptor expressed in HEK293 cells assessed as increase in [3H]muscimol binding by scintillation counting assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): C=CCC1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]pTFD-di-iPr-BnOH labelling of GABAA alpha1beta3gamma2L (unknown origin) expressed in Xenopus laevis oocytes assessed as reduction in photoincorporation at beta subunit measured after 30 mins in presence of GABA by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): Cc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: CJWAJDFFNKNLST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): Oc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12
InChIKey: UAEAEQPMGPMIFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human recombinant GST-fused CDK1/cyclin B expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.46, ALogP 7.09, HBA 4, HBD 1, PSA 55.49, QED 0.33
Compound (SMILES): COc1ccc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2c1
InChIKey: DXUVNKBICOWQOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 0, PSA 44.49, QED 0.36
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human alpha1beta2gamma2L GABA A receptor expressed in Xenopus laevis oocytes assessed as increase in current response by two-electrode voltage clamp assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): Cc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: CJWAJDFFNKNLST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): Oc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12
InChIKey: UAEAEQPMGPMIFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-fused CDK5/P25 expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.46, ALogP 7.09, HBA 4, HBD 1, PSA 55.49, QED 0.33
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VKYSIJWKGXVHKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.33, ALogP 4.51, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: UYWOLUOTIQZQMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QGEMISSKSNIODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.36, ALogP 2.59, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
InChIKey: JYJKOWWSKTWAJA-RTWAWAEBSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.51, ALogP 2.24, HBA 8, HBD 1, PSA 92.41, QED 0.6
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Activation of human alpha1beta3gamma2L GABA A receptor expressed in HEK293 cells assessed as increase in [3H]muscimol binding by scintillation counting assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): C=CCC1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]pTFD-di-iPr-BnOH labelling of GABAA alpha1beta3gamma2L (unknown origin) expressed in Xenopus laevis oocytes assessed as reduction in photoincorporation at beta subunit measured after 30 mins in presence of GABA by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): C=CC[C@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human alpha1beta2gamma2L GABA A receptor expressed in Xenopus laevis oocytes assessed as increase in current response by two-electrode voltage clamp assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LGISUBWRYJNHFI-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma-secretase expressed in IMR32 cell membranes using MBPC-125 Swedish as substrate assessed as inhibition of amyloid beta40 production after 2 hrs by ELISA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 424.95, ALogP 3.44, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3ccccc3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIKey: GINWZNNPOTUXQY-VHXPQNKSSA-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 419.46, ALogP 4.54, HBA 6, HBD 0, PSA 78.1, QED 0.49
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: ZQIITAJPTKTJID-OVVQPSECSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.48, ALogP 4.41, HBA 5, HBD 1, PSA 80.85, QED 0.49
Compound (SMILES): CCOc1ccc(Oc2c(N3CCCCC3)c(Br)nn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: VPUAFIGJZMIQJA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.45, ALogP 6.39, HBA 6, HBD 0, PSA 56.59, QED 0.28
Compound (SMILES): O=C(O)c1coc(-c2cc3ccccc3s2)n1
InChIKey: JSWSZVQVKBEODT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.26, ALogP 3.25, HBA 4, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): COc1ccc2cc(C(=O)N/N=C/c3sc4ccccc4c3O)ccc2c1
InChIKey: OEBJWDMDOPNYIZ-WSDLNYQXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.44, ALogP 4.53, HBA 5, HBD 2, PSA 70.92, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(N)c(C#N)c(OC(C)C)n2)c1
InChIKey: JGHKUPWWROVUGB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.41, ALogP 2.27, HBA 7, HBD 2, PSA 119.49, QED 0.77
Compound (SMILES): Cn1ccnc1Sc1ccc(/C=N/NC(=O)c2ccccc2O)cc1[N+](=O)[O-]
InChIKey: PLHDFTJRGZEFCG-RGVLZGJSSA-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 397.42, ALogP 2.95, HBA 8, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): N#CC(c1ccc(C(F)(F)F)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: FWAFGQBJNDNRAJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  699 nM (pChEMBL 6.156000137329102)
Descriptors: MW 453.85, ALogP 5.77, HBA 4, HBD 0, PSA 58.68, QED 0.39
Compound (SMILES): COCC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(C)nccn23)n1
InChIKey: IILNBGZKSQQREW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.39, HBA 7, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3ccccc3O)nnn2-c2nonc2N)CC1
InChIKey: YUCTXNKJFYUALL-UFFVCSGVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.45, ALogP 0.93, HBA 11, HBD 3, PSA 160.58, QED 0.39
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: COYCOKSAXUXOPJ-KAVVDJPUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.48, ALogP 3.59, HBA 7, HBD 2, PSA 122.93, QED 0.23
Compound (SMILES): Cc1ccsc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: UPAXMDOPLJIKTL-VIZOYTHASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.33, ALogP 2.55, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): Oc1ccc2oc3c(c2c1/C=N/Cc1ccncc1)CCCC3
InChIKey: DVBZTSCFPHABQS-CIAFOILYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.36, ALogP 4.03, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIKey: YTMWYACTRNTCIE-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 490.4, ALogP 7.2, HBA 3, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Cl)cc43)c2=O)cc1CN1CCCCC1
InChIKey: FEPNZMCULFLPBJ-LGJNPRDNSA-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 465.94, ALogP 3.7, HBA 6, HBD 2, PSA 95.48, QED 0.44
Compound (SMILES): O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12
InChIKey: UPPYTUNUGKDPSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.57, ALogP 2.95, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cn1ccc2c(-c3ccc(F)nc3)cc3c(c21)C1CCC3C1
InChIKey: BJOVXTDNNPXWEA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.36, ALogP 4.74, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2ccccc2c1
InChIKey: RNISMNSUTYUMRN-GZTJUZNOSA-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 280.35, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(F)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: AUPZBIXLBXYDLL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89188 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.81, ALogP 5.56, HBA 3, HBD 1, PSA 46.4, QED 0.49
Compound (SMILES): O=C(N/N=C\c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1
InChIKey: QLSRZHMGBDGGPF-NVMNQCDNSA-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 330.8, ALogP 3.56, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): COc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: SZMDYNKIMVXIMT-MLCIZISOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.38, ALogP 2.03, HBA 10, HBD 3, PSA 126.38, QED 0.42
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: VQPBIJGXSXEOCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.31, ALogP 4.3, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1ccco1
InChIKey: QQNNSUXURGNCIU-JXTNESPGSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.16, ALogP 3.43, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: KUAHGGVXXPXFME-FYJGNVAPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.38, ALogP 3.55, HBA 4, HBD 2, PSA 100.39, QED 0.4
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1
InChIKey: SWJLTKXURNHVHE-SGAXEVNMSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 390.86, ALogP 4.3, HBA 5, HBD 0, PSA 69.67, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: IYUGWOORZUQYHD-AFUMVMLFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.95, ALogP 4.69, HBA 4, HBD 3, PSA 103.42, QED 0.28
Compound (SMILES): CCCCNC(=O)c1cn(C(CC)CC)c(=O)c2cc(OC)c(OC)cc12
InChIKey: WDKDZAISMRAXQL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.48, ALogP 3.91, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3nccc(Cl)c23)cc1
InChIKey: DFMCXVONDDGQIY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1
InChIKey: RJNWHGNGUMPCAF-XFFZJAGNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 2.33, HBA 7, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: NVUFNIRYUNOCPB-GXHLCREISA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.82, ALogP 2.39, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): S=C(NCC1CC1)N/N=C/c1ccccc1Cl
InChIKey: DHDMESILPKMDDW-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.79, ALogP 2.55, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): NC(=O)c1ccc(NC2CCCCC2N)nc1Nc1cccc(Cl)c1
InChIKey: MMFBBQQGBVPLQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.86, ALogP 3.26, HBA 5, HBD 4, PSA 106.06, QED 0.66
Compound (SMILES): COc1cc(OC)nc(Oc2cc(/C=N/O)ccc2OC)n1
InChIKey: DFIQHTUXBJRBBU-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.29, ALogP 2.1, HBA 8, HBD 1, PSA 95.29, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1O
InChIKey: XZTYSIYZVXPZPS-RIYZIHGNSA-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 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): C/C(=N\NC(N)=S)c1cc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: KSUUNRFHOPONSZ-FYJGNVAPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.5, ALogP 4.64, HBA 3, HBD 2, PSA 50.41, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2ccnc3c2CC(C)(C(=O)NCc2cccs2)O3)cc1
InChIKey: CUBAFOUHVCJYDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 559.88 nM (pChEMBL 6.25)
Descriptors: MW 393.51, ALogP 3.89, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)c1
InChIKey: CBFGRAMTCIRLOX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.42, ALogP 3.56, HBA 6, HBD 3, PSA 110.75, QED 0.51
Compound (SMILES): C/C(CCC12CC3CC(CC(C3)C1)C2)=N\NC(N)=S
InChIKey: HXZYREPIBOODTG-LICLKQGHSA-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 279.45, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccccn2)c1
InChIKey: UKDMWBGOQUTVSZ-CPNJWEJPSA-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 360.44, ALogP 1.88, HBA 5, HBD 1, PSA 91.73, QED 0.6
Compound (SMILES): COCCn1cc(-c2ccncn2)c(-c2ccc(Cl)cc2)n1
InChIKey: HAWCKXFSLRGWOK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.78, ALogP 3.31, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(O)cc1
InChIKey: MIRCMPADDGVULU-DTQAZKPQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 3.53, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: LTPHHJOLUDXVHZ-CNHKJKLMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.27, ALogP 3.57, HBA 3, HBD 2, PSA 55.34, QED 0.51
Compound (SMILES): Nc1nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc2n1CC1CC1
InChIKey: MZIOLOXGGOLJMJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.49, ALogP 5.21, HBA 6, HBD 1, PSA 61.14, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: GPSRFACTNSQKSI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.38, ALogP 3.55, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)c(C(F)(F)F)sc12
InChIKey: RDFIHNPETILDIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.27, ALogP 3.67, HBA 3, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl
InChIKey: BLROOPWXPSGUBH-VCHYOVAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.85, ALogP 4.07, HBA 6, HBD 1, PSA 84.81, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIKey: CCBDBPCKOBCTER-AFUMVMLFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.87, ALogP 4.28, HBA 5, HBD 2, PSA 96.86, QED 0.26
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12)=C\c1ccco1
InChIKey: YYOVFYITLSJKIT-NZIVSPSTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 4.71, HBA 5, HBD 1, PSA 80.38, QED 0.4
Compound (SMILES): CCOC(=O)C(C#N)c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O
InChIKey: PPCLLTXQEJFELS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 405.84, ALogP 3.69, HBA 6, HBD 0, PSA 84.98, QED 0.48
Compound (SMILES): Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)N/N=C/c3ccccc3C(=O)O)c(-c3ccccc3)c2c1
InChIKey: LSTBSWLNZNIPAD-DHRITJCHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.43, ALogP 4.51, HBA 5, HBD 3, PSA 137.69, QED 0.23
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccccc1
InChIKey: KAQRLNJVFKEYIR-ZXVVBBHZSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.57, ALogP 4.47, HBA 7, HBD 1, PSA 69.54, QED 0.58
Compound (SMILES): COc1cccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: PQNWNVWJXPSZFR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C(NC(C(=O)N/N=C/c1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1
InChIKey: INIJLTOZUZPYLC-MFKUBSTISA-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 425.45, ALogP 2.96, HBA 6, HBD 3, PSA 116.57, QED 0.32
Compound (SMILES): COc1cc(Cl)c(NC2=CC(=O)C(=O)c3ccccc32)c(OC)c1
InChIKey: RDHLRHGHRLGRQV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.77, ALogP 3.58, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1oc(/N=C/c2ccc(F)cc2)c(C#N)c1C
InChIKey: DWPFFOOEQZYDEH-CAOOACKPSA-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 242.25, ALogP 3.66, HBA 3, HBD 0, PSA 49.29, QED 0.75
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: PCQMERRARZKTPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.36, ALogP 4, HBA 2, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): CC(C)=C(C)c1cccc2c(CCCOc3cccc(Cl)c3Cl)c(C(=O)O)[nH]c12
InChIKey: PVPLRSZFJZXNCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 7, HBA 2, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2ccncc2)cc1NCc1cccc(F)c1
InChIKey: KASOPCDXOCZUGO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 3.6, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1oc2ccccc2c1COC(C)C
InChIKey: IBRYDUVGGSGQAM-WYMLVPIESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.38, ALogP 2.84, HBA 7, HBD 1, PSA 115.55, QED 0.46
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccccc1O
InChIKey: MTZZYCZQNOYWSP-NTEUORMPSA-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 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.31
Compound (SMILES): Oc1cccc(Nc2ncnc3scc(Cl)c23)c1
InChIKey: XGMWRIIMIJPGBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.74, ALogP 3.79, HBA 5, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): COc1cc(-c2ccc(=O)n(Cc3cccc(C)c3)n2)cc(OC)c1OC
InChIKey: ZWENVGPTFUGBBT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.29, HBA 6, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): COc1cc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC
InChIKey: VNSFDHJGNCVNCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 3.11, HBA 7, HBD 2, PSA 94.58, QED 0.58
Compound (SMILES): COc1cc(C(=O)O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YBQVRQQJXBGPTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.72, ALogP 2.35, HBA 6, HBD 3, PSA 137.23, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: KZVUKKUJOWSFNZ-OEAKJJBVSA-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 361.38, ALogP 3.84, HBA 3, HBD 2, PSA 70.56, QED 0.54
Compound (SMILES): CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC
InChIKey: HRZOUBQYVUXBNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.64, ALogP 6.37, HBA 5, HBD 4, PSA 106.06, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-c3ccc(N)cc3)cc2n(C)c1=O
InChIKey: QBLFZQOGQLQFTF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 346.39, ALogP 2.28, HBA 6, HBD 1, PSA 74.95, QED 0.57