lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1Cc2ccccc2C1
InChIKey: BBFUKEULRYQOAJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 326.4, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2cnc(S(N)(=O)=O)cc2C)c1
InChIKey: SBUMXUSAHHKUBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.95, ALogP 3.12, HBA 7, HBD 2, PSA 152.24, QED 0.47
Compound (SMILES): Cc1cc(S(N)(=O)=O)ncc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: ZFILMNZQPSHFSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.37, ALogP 3.46, HBA 7, HBD 2, PSA 152.24, QED 0.45
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1OCCC1=O.[Br-].[Br-]
InChIKey: WBRQDDBRCQMIFG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 576.78, ALogP 4.34, HBA 4, HBD 0, PSA 66.92, QED 0.15
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2Cl)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: DRTSPRLUKQRLPV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 530.45, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OQNIKHVOMULLTM-ABYYVJQKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1240.38
Compound (SMILES): COC(=O)[C@H]1[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OQNIKHVOMULLTM-ACLQEYHMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1240.38
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VKFKZRVCMJZWMP-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.48, ALogP 1.84, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)c(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIKey: XVISYCIIXHEMTE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 578.52, ALogP 7.61, HBA 4, HBD 1, PSA 76.37, QED 0.21
Compound (SMILES): C[N+](C)(CC#CCOc1ccon1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: BXBQGCJIUWCZHF-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.65, ALogP 3.46, HBA 5, HBD 0, PSA 72.64, QED 0.17
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1
InChIKey: WNPMGDQJVLSBMO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.37, ALogP 1.08, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)c(Cl)c2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: PBWPIQNIRMIJIT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 530.45, ALogP 8.21, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): Cn1cc(C(=O)NOCC2CC2)c(Nc2ccc(Br)cc2F)cc1=O
InChIKey: HTHSAPNLOPKYHK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.24, ALogP 3.1, HBA 5, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): Cn1cc(C(=O)NOCC2CC2)c(Nc2ccc(Br)cc2F)c(Cl)c1=O
InChIKey: NYYZLJCJRMMYJA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.69, ALogP 3.76, HBA 5, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2c(Cl)c(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: LHKGOFIWZNJVDI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.52, ALogP 7.61, HBA 4, HBD 1, PSA 76.37, QED 0.21
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: FVZVTWLLVVFJRM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.13, ALogP 7.27, HBA 4, HBD 1, PSA 76.37, QED 0.19
Compound (SMILES): Cc1cc(OCCCNC(N)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: IPURPIAIQWFSPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 581.95, ALogP 5.49, HBA 5, HBD 3, PSA 119.75, QED 0.16
Compound (SMILES): Cc1cc(N2CC[S+]([O-])CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: NFGYTKSICSUJIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.02, ALogP 4.47, HBA 5, HBD 1, PSA 81.7, QED 0.39
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: NUCHWCYHUPYULI-HDRUWMPFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 786.97, ALogP 3.26, HBA 8, HBD 4, PSA 183.32, QED 0.24
Compound (SMILES): Cc1cc(N2CC[S+]([O-])CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccc(C#N)cc1
InChIKey: GMNONVIHLIPBPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.03, ALogP 4.34, HBA 6, HBD 1, PSA 105.49, QED 0.37
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIKey: RPHGINIBBGSYQV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.01, ALogP 7.56, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): c1ccc(-c2nc3c[nH]cnc-3n2)nc1
InChIKey: IKLBKJSFSNHGKO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: ALAZHGPNVAHHCA-DIMJTDRSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.47, ALogP 1.99, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CCS(=O)(=O)c1ccc(C(=O)O)cc1)c(C)n2C(c1ccccc1)c1ccccc1
InChIKey: CTEPNVWYZSCTAF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.65, ALogP 6.31, HBA 5, HBD 1, PSA 85.6, QED 0.24
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: WGCZSSWSEAXTCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 479.25, ALogP 2.89, HBA 7, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIKey: QGPOJWKORWNCCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 432.25, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: UZABVVANXLUORH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 3906 nM (pChEMBL 5.409999847412109)
Descriptors: MW 257.36, ALogP 3.98, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RDTMWHSWXWEWOF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 2598 nM (pChEMBL 5.579999923706055)
Descriptors: MW 251.33, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: XUDJEDOIMGXNTK-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.44, ALogP 1.53, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIKey: HBNLROSMYAVTTQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 328.42, ALogP 0.84, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(N)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: AFXBFCKBNXGWTF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.58, ALogP 6.49, HBA 4, HBD 2, PSA 77.48, QED 0.25
Compound (SMILES): Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ncc(S(N)(=O)=O)cc2C)c1
InChIKey: CJASAWZGECSZAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498.95, ALogP 3.12, HBA 7, HBD 2, PSA 152.24, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: LPEUFGNVMRMLRM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 246.25, ALogP 2.59, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): Cc1c(CCOc2ccc(CCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: KWCFDBFXNMLARN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.06, ALogP 7.88, HBA 3, HBD 1, PSA 51.46, QED 0.2
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOc1ccon1.[Br-].[Br-]
InChIKey: XPGOOFYDMYOMGG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.77, ALogP 5.25, HBA 5, HBD 0, PSA 72.64, QED 0.11
Compound (SMILES): Oc1ccc(CSc2ccncc2)cc1O
InChIKey: JVOZIFHFAIJCMB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.29, ALogP 2.79, HBA 4, HBD 2, PSA 53.35, QED 0.63
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-].[Br-]
InChIKey: XRKUNNQYEBDXAS-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 623.2, ALogP 13.66, HBA 0, HBD 0, PSA 0, QED 0.05
Compound (SMILES): Cc1c(CCOC(=O)Nc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: DHKUNQUFWKDAND-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 539.03, ALogP 7.73, HBA 4, HBD 2, PSA 80.56, QED 0.21
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cccc(C#N)c1
InChIKey: IJTWXTIWZPKVDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.93, ALogP 3.42, HBA 6, HBD 2, PSA 139.35, QED 0.49
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: PNJKKJNQGSBNDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.91, ALogP 4.7, HBA 5, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): Cc1cc(N2CC[S+]([O-])CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1C#N
InChIKey: MHRKGSFPESODQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 522.03, ALogP 4.34, HBA 6, HBD 1, PSA 105.49, QED 0.37
Compound (SMILES): Cc1cc(N2CC[S+]([O-])CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cccc(C#N)c1
InChIKey: AXZBKTKWAUGTHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.03, ALogP 4.34, HBA 6, HBD 1, PSA 105.49, QED 0.37
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIKey: IYZZOLDSWUYRPT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.07, ALogP 6.96, HBA 4, HBD 1, PSA 76.37, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIKey: KVJCKKKSJAZIHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.94, ALogP 4.96, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCC(=O)N1CCc2ccccc2C1
InChIKey: HGLYHGKGQIVSLQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.4, ALogP 0.68, HBA 4, HBD 1, PSA 76.44, QED 0.88
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(F)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: QUNCXZMEYXBNGL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.62, ALogP 6.44, HBA 4, HBD 1, PSA 76.37, QED 0.25
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2n1C(c1ccccc1)c1ccccc1
InChIKey: NJXMEJHJYJGTPI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.63, ALogP 6.3, HBA 4, HBD 1, PSA 76.37, QED 0.27
Compound (SMILES): Cc1cc(S(=O)(=O)N(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: ALLQDFMKVJMXSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.96, ALogP 5.31, HBA 5, HBD 1, PSA 92.78, QED 0.29
Compound (SMILES): Nc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: CUDHOGCHOXYXRZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Cc1cc2nc(-c3ccccn3)[nH]c2cc1C
InChIKey: HXYMSNYVKWYLHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.28, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1
InChIKey: VZRWVTUGGOPGEC-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.43, ALogP 1.07, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIKey: XNUKFQAGOWQDET-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 300.36, ALogP 1.12, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): Cc1c(CCOc2ccc(CC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: IMRDRNACOJVGDE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.03, ALogP 7.49, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2c(Cl)cccc2n1C(c1ccccc1)c1ccccc1
InChIKey: LPBLJUBPRGIURE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.07, ALogP 6.96, HBA 4, HBD 1, PSA 76.37, QED 0.23
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: LMTFOQIKHRMXRN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 537.66, ALogP 8.57, HBA 3, HBD 1, PSA 51.46, QED 0.2
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(N3CCOCC3)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: MXINXELDYOYJFG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 546.67, ALogP 6.74, HBA 5, HBD 1, PSA 63.93, QED 0.22
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Fc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: RVQSSIWKLVUFBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 219.24, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Fc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AUSVDSQFCRIAEX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Clc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: YTPUQGNBJYGJTB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 5153 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.7, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1
InChIKey: XKVUALRZRLMKDZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.45, ALogP 1.46, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: NZIWMJXVLALVCM-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.45, ALogP 1.45, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIKey: BQJVXLMFXRFJSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.6, ALogP 2.86, HBA 6, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: NTASTGHPPLINPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: REGZZMYIDMVSBE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PHBONXMJMNUOML-VQTJNVASSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.51, ALogP 2.09, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC1=C(O)C(C)(Cc2cccc(Cl)c2)SC1=O
InChIKey: AVXGVBYWHWJRGV-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.76, ALogP 3.75, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COC(=O)[C@H]1[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@@H](C)O)C(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LWTMKUVSXZCOFO-ACLQEYHMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1240.38
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: ZZNCWOOXUQLXBS-KPUIEATDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 816.01, ALogP 4.52, HBA 9, HBD 4, PSA 189.31, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: YQRXHHYPBWDIBF-KPMNLTOXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 759.9, ALogP 3.26, HBA 8, HBD 5, PSA 200.31, QED 0.2
Compound (SMILES): Cn1cc(C(=O)NOCC2CC2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: IIOAZJGVCGRFFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 428.23, ALogP 3.24, HBA 5, HBD 2, PSA 72.36, QED 0.69
Compound (SMILES): Cc1c(Nc2ccc(Br)cc2F)c(C(=O)NOCC2CC2)cn(C)c1=O
InChIKey: BQGFWXFSIJBNLM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.27, ALogP 3.41, HBA 5, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc3ccccc3c2)SC1=O
InChIKey: IWJSXENTJPIALC-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.38, ALogP 4.25, HBA 3, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIKey: ZQHJAOSIJREVKP-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 572.97, ALogP 13.72, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GAALJUPHNLYJNQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.5, ALogP 2.31, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: QSNAITKZUCGADX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 479.3, ALogP 3.31, HBA 8, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: FRRVHCCVVYXBRQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.56, ALogP 6.82, HBA 5, HBD 1, PSA 94.6, QED 0.17
Compound (SMILES): CC(C)C(=O)Nc1cc2c(cc1CCc1cccc3ccccc13)C(C(=O)O)CC2c1cccs1
InChIKey: JPSNFQFECJIVDG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.63, ALogP 6.98, HBA 3, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): Cc1ccn2c(CCc3nnc4cc(C)ccn34)nnc2c1
InChIKey: YZJYQGRMFVKPAP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibitory activity against DNA methyl transferase in leukemic NALM6 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.35, ALogP 2.17, HBA 6, HBD 0, PSA 60.38, QED 0.58
Compound (SMILES): Cc1cc(NCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIKey: BQCKQFOLQAVCNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.03, ALogP 6.07, HBA 5, HBD 2, PSA 70.67, QED 0.23
Compound (SMILES): CC(C)/N=C(\S)NCCCn1ccnc1
InChIKey: WOUTVTCTCYPRDN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.35, ALogP 1.56, HBA 3, HBD 2, PSA 42.21, QED 0.35
Compound (SMILES): O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: LHIVWYJOCNGZRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.71, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1)Nc1ccc(Cl)nc1
InChIKey: HMFATUVSGNYXMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.23, ALogP 4.92, HBA 4, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)cn1
InChIKey: LUVBXQXGHNHXKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.81, ALogP 4.27, HBA 5, HBD 1, PSA 77.52, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)nc2C)c1
InChIKey: KLMNQDGJZUNXGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.95, ALogP 3.12, HBA 7, HBD 2, PSA 152.24, QED 0.47
Compound (SMILES): S=C(NCCCn1ccnc1)NC1CC2C=CC1C2
InChIKey: YRTUVRXYHYOAEP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.41, ALogP 1.7, HBA 3, HBD 2, PSA 41.88, QED 0.49
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: BTOMIMSUTLPSHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.38, ALogP 4.07, HBA 6, HBD 2, PSA 139.35, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIKey: WIAHHWDLCXFARH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.82, ALogP 5.18, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Cc1cc(NCCCn2ccnc2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIKey: UALQHMCHAKBUJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.98, ALogP 5.87, HBA 6, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIKey: UMPSTPLBACSCDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.93, ALogP 4.43, HBA 6, HBD 2, PSA 139.35, QED 0.42
Compound (SMILES): Cn1cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)cc1=O
InChIKey: OTJPPRSNBVSGRZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.2, ALogP 1.68, HBA 6, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): Cn1cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c(Cl)c1=O
InChIKey: JPNCXXZQRZRCKS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.65, ALogP 2.34, HBA 6, HBD 3, PSA 92.59, QED 0.48
Compound (SMILES): Cn1cc(C(N)=O)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: LNCZLEZOTUBASE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.14, ALogP 2.27, HBA 4, HBD 2, PSA 77.12, QED 0.88
Compound (SMILES): Cn1cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: HLCFSDDQGUHPKY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.19, ALogP 1.82, HBA 6, HBD 3, PSA 92.59, QED 0.49
Compound (SMILES): Cc1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)cn(C)c1=O
InChIKey: XHELVEVNEWRBRH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.23, ALogP 1.99, HBA 6, HBD 3, PSA 92.59, QED 0.5
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: FKFJZGFHHCYXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.62, ALogP 5.93, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: DUXGXOSPVHKQIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 305.36, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XHISNFCRWZVULB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.65, ALogP 6.32, HBA 3, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
InChIKey: CXPNKNXEHYPKJI-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 609.9, ALogP 8.81, HBA 3, HBD 2, PSA 57.36, QED 0.14
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIKey: NKGFEACAPRMRSA-OREWIGCKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 715.89, ALogP 3.63, HBA 7, HBD 4, PSA 163.01, QED 0.26
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O.[Br-].[Br-]
InChIKey: BKCHMSJUESXPAK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potency at muscarinic receptor M1 in rabbit vas deferens
Measurement: EC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 574.81, ALogP 4.8, HBA 3, HBD 0, PSA 57.69, QED 0.15
Compound (SMILES): CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-]
InChIKey: MKHGQWNFKHHMRR-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 707.36, ALogP 16, HBA 0, HBD 0, PSA 0, QED 0.04
Compound (SMILES): CC(C)CC[N+](CCCCCCCCCCCC[N+](CCC(C)C)(CCC(C)C)CCC(C)C)(CCC(C)C)CCC(C)C.[Cl-].[Cl-]
InChIKey: FBISOZHNILTBIM-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 623.2, ALogP 12.8, HBA 0, HBD 0, PSA 0, QED 0.05
Compound (SMILES): c1c[nH]c2nc(-c3cscn3)nc-2c1
InChIKey: HEMPVAHMZGKQSE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 202.24, ALogP 2.03, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): c1ccc(-c2nc3ccc[nH]c-3n2)nc1
InChIKey: FUJYCICMNZZWCK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(c1cnc(CCCC2CCCCC2)o1)N1CCN(Cc2ccccc2)CC1
InChIKey: JRWHCMANHQQGOT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.55, ALogP 4.54, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: FFVYIARXOOWGNK-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.46, ALogP 0.74, HBA 5, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)cc1
InChIKey: KEJZQAMISBJAEB-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.59, ALogP -0.03, HBA 7, HBD 2, PSA 142.92, QED 0.49
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: ADKBJCKYNXBIRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)ccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZIIKZTJCIIXHID-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.47, ALogP 1.98, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): CCC(CC)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: ZISPNJILQDJGRR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.45, ALogP 4.34, HBA 8, HBD 2, PSA 90.88, QED 0.3
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(NC(=O)CN4CCCC4)cc3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: SZQZXPJGMMBMEF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 676.87, ALogP 6.01, HBA 8, HBD 4, PSA 121.94, QED 0.13
Compound (SMILES): Cn1cc(C(=O)O)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: ZDECDUKQBAGZHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.13, ALogP 2.87, HBA 4, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): CNC(=O)c1cn(C)c(=O)c(F)c1Nc1ccc(Br)cc1F
InChIKey: RMBADSTZHGOKBO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 372.17, ALogP 2.53, HBA 4, HBD 2, PSA 63.13, QED 0.87
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: KAKHZXYRJRTAFG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.52, ALogP 5.56, HBA 4, HBD 2, PSA 57.26, QED 0.41
Compound (SMILES): CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GPDZKJWJYYKLCJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.46, ALogP 2.12, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CCN(CC)CCCNc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)c(C)c1
InChIKey: JTYBVKDKUVYRGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 544.04, ALogP 6.32, HBA 5, HBD 2, PSA 70.67, QED 0.19
Compound (SMILES): Cn1cc(C(=O)NCC2CC2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: ZGUHVKDCKAXIBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.23, ALogP 3.31, HBA 4, HBD 2, PSA 63.13, QED 0.79
Compound (SMILES): Cn1cc(C(=O)NO)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIKey: QIYMFXDFYUBGAT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.14, ALogP 2.29, HBA 5, HBD 3, PSA 83.36, QED 0.57
Compound (SMILES): CONC(=O)c1cn(C)c(=O)c(F)c1Nc1ccc(Br)cc1F
InChIKey: AROVPXKNYNWWMA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.17, ALogP 2.46, HBA 5, HBD 2, PSA 72.36, QED 0.79