lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCN3CC4CCCN4C3)CC2)c1
InChIKey: NVCBGFXSGMDPNR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.5, ALogP 3.35, HBA 4, HBD 0, PSA 12.96, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CC3CCCCN3C2)CC1
InChIKey: BSELYTAEVFSVSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.53, ALogP 2.33, HBA 5, HBD 0, PSA 22.19, QED 0.78
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1NC(=O)C(F)(F)F
InChIKey: FYIMQSDWGCXGRF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.26, ALogP 2.29, HBA 5, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: OMMPHCNBAQGWDC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 528.52, ALogP 2.82, HBA 9, HBD 6, PSA 165.42, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: ZDZIVCQZGBYWHE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FOQPSCIFUCJARS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.52, ALogP 3.21, HBA 9, HBD 6, PSA 182.49, QED 0.2
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cccc(C(=O)O)n2)c1
InChIKey: XOQNQFOEMKYREV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1
InChIKey: ZFYVIPOMBDUWLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.19, ALogP 1.13, HBA 5, HBD 1, PSA 110.43, QED 0.57
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)Cc1ccccc1
InChIKey: JOCSJNBEXFKNIX-PNRFPLAFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 605.65, ALogP 6.08, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-AZUAARDMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
InChIKey: SUMKUTBDVXRKCI-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 613.65, ALogP 5.67, HBA 6, HBD 0, PSA 74.76, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: MYDSGRIYBHDXLC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): c1ccc2c(c1)OCC(CNCCCNC1=NCCCN1)O2
InChIKey: ACOPJGUABVTKCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.39, ALogP 0.75, HBA 6, HBD 3, PSA 66.91, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC[C@@H](CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): CCCCCCCCS(=O)(=O)N(C)C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: NDGZCXONAFXCEW-ZFPLWWAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 627.74, ALogP 7.24, HBA 4, HBD 0, PSA 63.68, QED 0.16
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1O
InChIKey: WSWKSTZDYDQRIZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 221.24, ALogP 1.5, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2
InChIKey: QVSXOXCYXPQXMF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.42, ALogP 1.3, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIKey: MMRDOJBBPHWJJW-XHYMPFLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 529.56, ALogP 4.51, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: XRNPXYNKULDSIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: CPTHCANXNYSVCK-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 491.04, ALogP 6.52, HBA 4, HBD 3, PSA 75.28, QED 0.17
Compound (SMILES): CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
InChIKey: FCKCZIINZXEXBX-VZNYXHRGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition against human cathepsin D was determined
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 672.87, ALogP 3.1, HBA 8, HBD 2, PSA 155.14, QED 0.23
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCC1
InChIKey: JAGRLYPMZPJKJU-FKZKSYQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.65, ALogP 5.83, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): C=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: WAPRPWZOYLYCTM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: KFSGCGJHZFJFNZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: UJQGJJURAWVPHK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1cccc(C(=O)O)n1
InChIKey: XDZNGWTVLSNZFM-LCYFTJDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.35, ALogP -1.04, HBA 8, HBD 2, PSA 157.6, QED 0.72
Compound (SMILES): C/C=C(\C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: DKBIXFIOAKBLJB-YCRREMRBSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.36, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: UAMOZHSQBRRSCA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.39, ALogP 2.97, HBA 5, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCCCC1
InChIKey: TXXUDVRJOSJQKQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 3.31, HBA 5, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCCCCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: SVNVQEZATVGUNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.4, ALogP 3.31, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: VOJJALWPBFBLQW-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 462.98, ALogP 5.74, HBA 4, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1nc3ccccc3[nH]1)O2
InChIKey: ASUZYDCLLKBKRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 3, PSA 61.97, QED 0.58
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
InChIKey: ZEUHFMMYXOUNTP-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 506.03, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: OBDYUVYOLLAPQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.88, ALogP 5.37, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKPIUTPQBDXSRH-KYFHLAJPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 918.07, ALogP 0.72, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHXFKYMOYNWTDU-LJVKMUTESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 868.01, ALogP -0.44, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QLSMZADEWAIARS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.39, ALogP 3.09, HBA 5, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: AGMWSULMQRTJAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.39, ALogP 1.29, HBA 7, HBD 3, PSA 152.34, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2cccc(C(=O)O)n2)s1
InChIKey: PQJPZDGCZUNYCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.4, ALogP -0.96, HBA 9, HBD 4, PSA 194.33, QED 0.42
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1
InChIKey: JNLQWYSCOZUAEC-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human Glutathione reductase was determined
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.95, ALogP 5.35, HBA 4, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): CC(C)/N=C(\NC#N)NCCCNCC1CCc2ccccc2O1
InChIKey: GZQSUHSJPLOXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.45, ALogP 1.78, HBA 4, HBD 3, PSA 81.47, QED 0.23
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme (pTACE).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2
InChIKey: MJWMXSYGNBDXJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 303.43, ALogP 2.93, HBA 5, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: FKTNCKXXKAXFKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 336.33, ALogP 0.18, HBA 6, HBD 4, PSA 151.48, QED 0.57
Compound (SMILES): OCC1C(O)C(O)C2OC(Nc3ccccc3)=NC12
InChIKey: HVHMVEURTGZSLQ-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.28, ALogP -0.43, HBA 6, HBD 4, PSA 94.31, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PPISUPSPKCHLKT-CUPIEXAXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 812.33, ALogP 1.34, HBA 8, HBD 10, PSA 275.09, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-ZYADHFCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): C[C@H](C(=O)O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.NC(CO)(CO)CO
InChIKey: REIGCLDOOGPMBM-RSAXXLAASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in human polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.41, ALogP 5.16, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccs2)c1Br
InChIKey: JKEYACSIUDERBP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.19, ALogP 2.61, HBA 5, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): O=C1CCCN=C(NCCCNCC2CCc3ccccc3O2)N1
InChIKey: MEZRGRPOWWGKTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.43, ALogP 1.22, HBA 5, HBD 3, PSA 74.75, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1
InChIKey: LJZFPISJJGQZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.33, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(Cl)c3)CC3(CC3)C2)cc1
InChIKey: OGJRYKHFBVZBCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.33, ALogP 5.88, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1
InChIKey: LDHUBXLXUIFIHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.43, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1
InChIKey: QTIDZFUSYXAXHM-XAEBCRAKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 597.66, ALogP 6, HBA 5, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): N[C@@]1(C(=O)O)CC2CC1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-JYLBIAAUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 (mGluR-2).
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): NC1(C(=O)O)C[C@H](C(=O)O)[C@@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-IMJSIDKUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity against Metabotropic glutamate receptor 4 expressed in HEK 293 cells was evaluated by measuring total inositol phosphate accumulation
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDRWLGHFJFKMFH-DZUOILHNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 710.8, ALogP -0.48, HBA 8, HBD 10, PSA 289.65, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NTLXAVKHHNPHLL-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 701.79, ALogP -1.4, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: VZCIAZMKVAJRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.44, ALogP 4.71, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3F)CC3(CC3)C2)cc1
InChIKey: RBZISARSXQPWLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.43, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Compound was evaluated for the inhibition of prolyl 4-hydroxylase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCNC1=NCCCN1)CC2
InChIKey: FDXFXYUTSAPJPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): NC1C(O)C(O)C(O)C1O
InChIKey: LZCRRHQKPAEPKL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against Escherichia coli beta galactosidase
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 149.15, ALogP -3.23, HBA 5, HBD 5, PSA 106.94, QED 0.25
Compound (SMILES): COc1cccc2c1CCC(CNCCCNC1=NCCCN1)O2
InChIKey: LSZJOXDGWZUUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor subtype from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 1.31, HBA 6, HBD 3, PSA 66.91, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(-c3ccccc3)s2)c1Br
InChIKey: WJYHCMUTAFRGIX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2)c1Br
InChIKey: DYJPRYOZZBRIGG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.19, ALogP 2.61, HBA 5, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): NC1=NCCCCC1
InChIKey: GTLJSJNKRLFVSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(C(C)C)cc2)c1Br
InChIKey: QDXPMETWGQNDRO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 28250 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.37, ALogP 5.4, HBA 5, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: MDEAKQNDFNTWOV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 43850 nM (pChEMBL 4.360000133514404)
Descriptors: MW 427.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: UMYXMQATBDTKTB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 62050 nM (pChEMBL 4.210000038146973)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: XOPBZFBTFZYQOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 56250 nM (pChEMBL 4.25)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCN3CC4CCCCN4C3)CC2)c1
InChIKey: FNHAUTZZAKUROD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.53, ALogP 3.74, HBA 4, HBD 0, PSA 12.96, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CC4CCCCN4C3)CC2)c1
InChIKey: LFWNCOWKJQWIJF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.98, ALogP 3.37, HBA 4, HBD 0, PSA 12.96, QED 0.71
Compound (SMILES): c1ccc2c(c1)CC(CNCCCNC1=NCCCN1)CO2
InChIKey: MFIBUSVOFFHBJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.42, ALogP 1.16, HBA 5, HBD 3, PSA 57.68, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCONC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: HVBWXXIYKVDHBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.44, ALogP 0.78, HBA 9, HBD 3, PSA 170.8, QED 0.34
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(-c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: QKOJNKUKBOOOGN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.46, ALogP 2.1, HBA 8, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: OVUWFJGETKMBNE-IGSHNTALSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.83, ALogP 2.88, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PRCMOLNMVBSDRO-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 753.79, ALogP 0.56, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: WFSGQIXIGIQILN-LVYIWIAJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 598.19, ALogP 7.18, HBA 5, HBD 2, PSA 74.16, QED 0.2
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: OUDWCNZTASZGHL-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.75, ALogP 6.39, HBA 6, HBD 2, PSA 97.95, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XCXOPMSFLOPCFL-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 727.87, ALogP 0.44, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FZMMHTRNAWCOMM-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 727.87, ALogP 0.59, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 30660 nM (pChEMBL 4.510000228881836)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: VHYJQKUBUIGDCY-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 593.77, ALogP 6.53, HBA 6, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: WJRKWJSQVYFSFK-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 607.75, ALogP 6.25, HBA 7, HBD 2, PSA 92.62, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: OBVUZKZJWYCTTA-WQBMDMGNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 613.8, ALogP 7.68, HBA 5, HBD 2, PSA 74.16, QED 0.15
Compound (SMILES): CCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: LNLVEJQUXLDABL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 441.37, ALogP 5.23, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): N/C1=N/CCCSCC1
InChIKey: CMKCQRINBMEZKA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 144.24, ALogP 0.87, HBA 3, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: YNQQSADOYDWEGK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 429.32, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: LTECCECZZZMLGF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 95550 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: XEGNVAZBTXEYFA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 413.32, ALogP 4.58, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2Cc2ccccc2)c1Br
InChIKey: XTLWXRWZKDAMBY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 39770 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.32, ALogP 4.2, HBA 5, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): NCCC1CCCCC(N)=N1
InChIKey: KENFUNZIVHXJNM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 39070 nM (pChEMBL 4.409999847412109)
Descriptors: MW 155.24, ALogP 0.63, HBA 3, HBD 2, PSA 64.4, QED 0.61
Compound (SMILES): CN1c2ccccc2CCC1CNCCCNC1=NCCCN1
InChIKey: HSSNXAWJZYJRIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.47, ALogP 1.36, HBA 5, HBD 3, PSA 51.69, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCCC(CNCCCNC1=NCCCN1)O2
InChIKey: BVCRGDVVCXWNGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 1.69, HBA 5, HBD 3, PSA 57.68, QED 0.7
Compound (SMILES): NS(=O)(=O)c1nc2ccc(ONC(=O)c3cccc(C(=O)O)n3)cc2s1
InChIKey: HGDPEBXABBBXAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.39, ALogP 0.76, HBA 8, HBD 3, PSA 161.57, QED 0.53
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: BYHFIRZVKRKDKA-IPIUQRAHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.74, ALogP 4.14, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FFYFBFASQTXZRA-BZPWRFNPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Protease using replicon assay in rats at 50 uM concentration
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 703.89, ALogP 3.12, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against Protease using replicon assay in rats at 50 uM concentration
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CZLALGVBUDRCJM-FWEHEUNISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 714.79, ALogP -1.91, HBA 8, HBD 11, PSA 308.95, QED 0.02
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3c2CCCC3)c(O)c1)c1ccc(O)cc1
InChIKey: KTTKZYWEKGBVIX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 532.55, ALogP 2.55, HBA 9, HBD 6, PSA 165.42, QED 0.21
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWRUHFMBKCOVAZ-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 713.84, ALogP 0.05, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NAEZHDBXDQXCIQ-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC1R)
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 713.84, ALogP 0.2, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-LQKFMROPSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound were tested for inhibitory activity against Cysteinyl leukotriene D4 receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 expressed in dog MDCK2 cells
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIKey: NETSQGRTUNRXEO-XUXIUFHCSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.31, ALogP 3.02, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QAVMBNFNRRNITG-UONOGXRCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.4, ALogP 0.34, HBA 4, HBD 1, PSA 83.55, QED 0.76