lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)ccc1O
InChIKey: BWNNZNQLHRGAPE-AREMUKBSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 561.64, ALogP 4.66, HBA 8, HBD 2, PSA 109.58, QED 0.27
Compound (SMILES): Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Cl)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIKey: HWRGZLMRUZLFLA-RUZDIDTESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 568.08, ALogP 5.25, HBA 7, HBD 1, PSA 81.39, QED 0.26
Compound (SMILES): Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Br)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIKey: DKQBNIVRQSVOHE-RUZDIDTESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 612.53, ALogP 5.36, HBA 7, HBD 1, PSA 81.39, QED 0.24
Compound (SMILES): Cc1ccc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIKey: WCVBQRGVBIDZMX-AREMUKBSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.66, ALogP 4.9, HBA 7, HBD 1, PSA 81.39, QED 0.28
Compound (SMILES): Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIKey: RBGNXJHKDGUQME-XMMPIXPASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.63, ALogP 4.5, HBA 9, HBD 1, PSA 124.53, QED 0.16
Compound (SMILES): Cc1cc(O)ccc1CN1C[C@H](COC(=O)c2cn(C)c3ccccc23)NC(=O)c2nn(CCc3ccccc3)cc21
InChIKey: DXCKVMPDYOKFRW-RUZDIDTESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 563.66, ALogP 4.61, HBA 8, HBD 2, PSA 101.62, QED 0.27
Compound (SMILES): Cn1cc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)c2ccccc21
InChIKey: BVRFZEYZVLZWLD-AREMUKBSSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 uM
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 586.7, ALogP 5.08, HBA 8, HBD 1, PSA 86.32, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: MUKGFOVFTPVXOY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.5, ALogP 3.66, HBA 5, HBD 3, PSA 121.8, QED 0.45
Compound (SMILES): CC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: SGGGHTSFSWEZKS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.46, ALogP 4.11, HBA 5, HBD 2, PSA 109.77, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: BBKZREMGMNWSDD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): C1=C(c2ccc(N3CCOCC3)nc2)C2CCC1N2
InChIKey: AGJYSQILDXSEOO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 257.34, ALogP 1.44, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CCNCc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: WHRRGNWPBXIQLV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.52, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OCC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZICXFSRKEBMUAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NCC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: XYKYMHFXRVVCDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.47, ALogP 5.61, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccc(C)cc3)CC2)cc1
InChIKey: GUIZSHZGBWRXCY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 485.67, ALogP 6.03, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: ZGQRBMJYBGTTBC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: SXFKMLRIZKPLQA-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1
InChIKey: XRMZZVRXPFSXIR-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 364.39, ALogP 3.4, HBA 7, HBD 3, PSA 115.2, QED 0.61
Compound (SMILES): CN(C)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: WWENLOXPRAJWMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.43, ALogP 1.07, HBA 8, HBD 1, PSA 105.54, QED 0.74
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(Cl)cc1
InChIKey: GGKOYZAFZZEFKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.83, ALogP 3.6, HBA 7, HBD 2, PSA 94.02, QED 0.57
Compound (SMILES): NC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: VXWSVKIOGWIDKZ-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.4, ALogP 3.22, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: QHLITPHIARVDJI-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.42, ALogP 3.47, HBA 4, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCCC2)ncn1
InChIKey: LPZVMLLYYYZZRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.35, ALogP 1.76, HBA 7, HBD 1, PSA 85.23, QED 0.78
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: LBQLEKJHIUSGDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 642.29, ALogP 8.08, HBA 8, HBD 0, PSA 82.52, QED 0.19
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)o1
InChIKey: CCYQSDIXEUQQBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 640.38, ALogP 9.11, HBA 8, HBD 0, PSA 82.52, QED 0.18
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)o1
InChIKey: JJXLUIZPFWEMFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.86 nM (pChEMBL 8.3100004196167)
Descriptors: MW 642.29, ALogP 8.08, HBA 8, HBD 0, PSA 82.52, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccccc12
InChIKey: FLUWUUPEIABQQO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Noncompetitive inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.28, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): N#Cc1ccc(N2CCCC2)c2ccccc12
InChIKey: JFYXSLMZYFZVGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 222.29, ALogP 3.31, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cnc2C)n[nH]1
InChIKey: OGOUUWVUPLCXQA-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 327.37, ALogP 3.27, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): CCCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: XPHKWIAETGQLDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.51, ALogP 2.24, HBA 8, HBD 1, PSA 105.54, QED 0.67
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)o1
InChIKey: PIBYKDYQYYWKHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 581.77, ALogP 7.5, HBA 8, HBD 0, PSA 95.66, QED 0.21
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@@H]2CC(=O)C3)c2ccccc12
InChIKey: GQSWLDCYPZRVFY-ZIAGYGMSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 3.41, HBA 3, HBD 0, PSA 44.1, QED 0.8
Compound (SMILES): CC(=O)NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: BIJLDOOVHGOJNC-UHFFFAOYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of Dkk1-mediated Wnt/beta-casein signaling in osteosarcoma cells assessed as potentiation of TCF-luciferase response
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.46, ALogP 3.65, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CC(C)Oc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: NGMZLWDETZHMAI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.39, ALogP 3.44, HBA 7, HBD 3, PSA 100.64, QED 0.6
Compound (SMILES): NC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: ZBPPYBLIVLEDGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.38, ALogP 0.47, HBA 8, HBD 2, PSA 128.32, QED 0.71
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cc(C)cnc34)ncn2)C1
InChIKey: GSPRHQQRHQRQGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.51, ALogP 2.16, HBA 8, HBD 1, PSA 105.54, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: HVXCOLYHVNHNKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.54, ALogP 2.63, HBA 8, HBD 1, PSA 105.54, QED 0.62
Compound (SMILES): CCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: YQIGPSHQXOMOQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.45, ALogP 2.4, HBA 8, HBD 1, PSA 105.54, QED 0.64
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: PNFXHJHLWYEAPD-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.37, ALogP 3.08, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
InChIKey: IFYVVGNXWDXQOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 545.88, ALogP 7.67, HBA 8, HBD 0, PSA 82.52, QED 0.23
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Cl)cc2)s1
InChIKey: IPJWNUTXZQZNRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 640.38, ALogP 9.11, HBA 8, HBD 0, PSA 82.52, QED 0.18
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: PIRRYRRDDTYFPP-VIFPVBQESA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of erythropoietin-stimulated STAT5 expressed in human U2OS cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.34, ALogP 2.23, HBA 8, HBD 3, PSA 128.09, QED 0.65
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCOCC2)ncn1
InChIKey: QZKDVPFPVWQJIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.32, ALogP 0.61, HBA 8, HBD 1, PSA 94.46, QED 0.74
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: DXFNHZBQVUQFSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 606.4, ALogP 8.25, HBA 8, HBD 0, PSA 69.38, QED 0.21
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: DGSVUMFCYCAPEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 700.9, ALogP 9.69, HBA 8, HBD 0, PSA 69.38, QED 0.17
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: HZEJUVVBZRRWEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 658.36, ALogP 8.55, HBA 8, HBD 0, PSA 69.38, QED 0.19
Compound (SMILES): N#Cc1ccc(N2[C@H]3CCC[C@H]2CC3)c2ccccc12
InChIKey: XPRKBAZJWZDANH-GJZGRUSLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 262.36, ALogP 4.23, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): CN(C)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: JODJTZLGTGMBHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.39, ALogP 0.91, HBA 8, HBD 1, PSA 88.47, QED 0.77
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC(O)C2)ncn1
InChIKey: SBNGFGYSGYLMHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.35, ALogP 0.73, HBA 8, HBD 2, PSA 105.46, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc2ccccc2s1
InChIKey: PNEUBIRKKLKPJD-ZHACJKMWSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.35, ALogP 3.95, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(NC(C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-VIFPVBQESA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Inhibition of erythropoietin-stimulated STAT5 expressed in human U2OS cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): NC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)CC1
InChIKey: YNYGFIMGZVTXSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.38, ALogP 0.47, HBA 8, HBD 2, PSA 128.32, QED 0.71
Compound (SMILES): CCCN(CCC)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: UBHNRBCDGPKEKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.39, ALogP 2.39, HBA 7, HBD 1, PSA 85.23, QED 0.75
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: PEMDGSTUSDIADL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC2c2ccc(F)cc2)ncn1
InChIKey: WNDJXHTVTVODGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 375.41, ALogP 3.25, HBA 7, HBD 1, PSA 85.23, QED 0.59
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O
InChIKey: HOHGWOUABYDGBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.22, ALogP 0.15, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1O
InChIKey: ICKPGBPIOPGQTC-UITAMQMPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.28, ALogP 1.54, HBA 5, HBD 3, PSA 82.41, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1
InChIKey: RHVHNNKSHMILLK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.3, ALogP 5.74, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
InChIKey: RRDSJRQNQLZRDM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.29, ALogP 3.73, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1O
InChIKey: CHAJFNNBCWQWJY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 426.43, ALogP 4.87, HBA 6, HBD 2, PSA 97.61, QED 0.42
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: MGUQKBPSRZJMHA-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XQCHCSNWSFGELX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: YIXLTPMJQGWREY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.98, ALogP 4.79, HBA 7, HBD 0, PSA 80.46, QED 0.35
Compound (SMILES): C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIKey: VUBILPOZTRGZJK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.24, ALogP 3.8, HBA 6, HBD 3, PSA 130.02, QED 0.31
Compound (SMILES): O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1nnc(-c2ccccc2)o1
InChIKey: DCVNRRRHQVLXFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 415.41, ALogP 4.32, HBA 7, HBD 1, PSA 103.55, QED 0.45
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3s2)C1=O
InChIKey: SFEIEFMAOHVMLN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.54, ALogP 5.27, HBA 5, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1
InChIKey: OIWZYUXHQCIFCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIKey: NWOAKOHSNMYZJJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.85, ALogP 4.93, HBA 5, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: IMPJIKIXNAGRCR-RRFVUZEHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.82, QED 0.14
Compound (SMILES): CCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3o2)C1=O
InChIKey: ILAHLBWANMPIDK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 20 mins
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 380.47, ALogP 4.8, HBA 5, HBD 0, PSA 63.41, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: WWTBZEKOSBFBEM-SPWPXUSOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 667.7, ALogP 5.9, HBA 5, HBD 5, PSA 157.82, QED 0.09
Compound (SMILES): N#Cc1nc(Nc2cccc(Br)c2)nc(NC2CCCC2)n1
InChIKey: ASSFOBZENKTTLP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1
InChIKey: VLZYXSQGILGQAI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human Caspase 1
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.27, ALogP 2.4, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(NC2CCCC2)c2ncn(-c3cc(F)cc(F)c3)c2n1
InChIKey: SFJGXGNRDWINTR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.34, ALogP 3.32, HBA 6, HBD 1, PSA 79.42, QED 0.79
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2cccs2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: OVZJTVHISXYBNE-RBJCUBAZSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 286.31, ALogP 0.09, HBA 6, HBD 4, PSA 107.22, QED 0.62
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.19, ALogP 1.25, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIKey: XLPAINGDLCDYQV-DXXDIINSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burke plot analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCCC2)n1
InChIKey: FSNSHNQYKPMOLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.33, ALogP 2.98, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Cc1cccc(Nc2nc(C#N)nc(NC3CCCC3)n2)c1
InChIKey: USCRJQCEKICQHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 294.36, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: RYEGLJVCUHDSKF-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 336.37, ALogP 1.24, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): O=C([O-])[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C1.[Na+]
InChIKey: SCPQJEKIXMPJLO-YMOADCPFSA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.37, ALogP 1.24, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): Cc1ccc2sc(COC3=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]3O)cc2c1.[Na+]
InChIKey: QDNKFBLMZXFZAX-NQLNPJAESA-M
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Inhibition of Helicobacter pylori DHQ2 by UV spectroscopy
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.39, ALogP 1.55, HBA 6, HBD 4, PSA 107.22, QED 0.67
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): O=C(CS[n+]1cc(-c2ccc(F)cc2)cs1)NC(=O)NCc1ccco1.[Cl-]
InChIKey: YSOFEGVUXCMPPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 392.46, ALogP 2.96, HBA 5, HBD 2, PSA 75.22, QED 0.63
Compound (SMILES): CCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: JRWWHYZJMVVZID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): CC(C)Nc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: SBCCNMDXOPPQRI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1
InChIKey: HQEHVPLOYFVDSS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.31, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): N#Cc1nc(Nc2ccc(Br)cc2)nc(NC2CCCC2)n1
InChIKey: QSDATFVJEUAIHP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1
InChIKey: FCCCOTWGEKNZMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: BDOGTORASJEUBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 218.25, ALogP 2.97, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2cccc(-c3ccccc3)c2)nc(NC2CCCC2)n1
InChIKey: OGSBDBYAOFKDOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.43, ALogP 4.51, HBA 6, HBD 2, PSA 86.52, QED 0.7
Compound (SMILES): N#Cc1nc(Nc2cccc(C(F)(F)F)c2)nc(NC2CCCC2)n1
InChIKey: XFSBEGGQVWSXHN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.33, ALogP 3.86, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: NDLFGRQKSVLYNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.32, ALogP 2.55, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: QECSEJFEVVSYNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.32, ALogP 2.7, HBA 6, HBD 2, PSA 86.52, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(Nc2cc(Cl)cc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: HBXAJZNNFYLNIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.23, ALogP 4.15, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1nc(NCCCCO)nc(Nc2ccccc2)n1
InChIKey: YHCATQSMTANJFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.32, ALogP 1.67, HBA 7, HBD 3, PSA 106.75, QED 0.66
Compound (SMILES): N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1
InChIKey: VCHWTZGSALOUAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 312.23, ALogP 2.44, HBA 6, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1
InChIKey: VMJFQUMKCMNFSX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.25, ALogP 2.98, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(C3CCCC3)c2n1
InChIKey: LQTOYOKZKAIJKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 340.34, ALogP 3.83, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21
InChIKey: RYGLALTWQJAUSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 298.74, ALogP 3.11, HBA 6, HBD 1, PSA 79.42, QED 0.8