lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: KBDQFKQTJBFOTK-SLEUVZQESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.32, ALogP 1.43, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: JNERZSAIKWMKMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ARZSHBUQUYOQDP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 702.6, ALogP 5.78, HBA 9, HBD 2, PSA 141.39, QED 0.23
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YTULTWSYNAMEQG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 753.77, ALogP 7.33, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
InChIKey: JKXFAOAAQSTEDR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 817.56, ALogP 7.56, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): N[C@@](CCc1ccc(F)cc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: XHHLDXFTATUVFA-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 281.28, ALogP 1.26, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C2(C(=O)O)CCCC2)cc1
InChIKey: JNVJJEJSICHPPI-VEILYXNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for binding affinity against Angiotensin II receptor, type 2 from rabbit uterus membrane by using [125I]AngII as radioligand
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 603.79, ALogP 6.54, HBA 7, HBD 1, PSA 108.63, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: XUPVSGKRAWKIFA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIKey: ZCKASIQCBRPNMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c1
InChIKey: DJOJQYWRKJVVLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 6.2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.62, ALogP 7.46, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCc1ccc(N2CCOCC2=O)cc1
InChIKey: RBCYZKNHQRAQLZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 4.17, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): O=C(CCCC1CCCCC1)N[C@H]1C(CO)OC(n2cnc3c(NC4CCCC4)ncnc32)C1O
InChIKey: RHROUUGFKNZHJA-MNUQAPKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.62, ALogP 2.67, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2
InChIKey: PWFUPKSZVXCLNR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C
InChIKey: KLKKWCPJBTXWOV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.67, ALogP 3.99, HBA 5, HBD 2, PSA 50.43, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: OZVIVMCNSAPOTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.98, ALogP 4.63, HBA 6, HBD 2, PSA 96.55, QED 0.41
Compound (SMILES): O=C(COc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: SONYDGYZKVDEEN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.95, ALogP 4.33, HBA 6, HBD 2, PSA 96.55, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: GWXLIBPXKRSJLI-WFQIXPPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 766.85, ALogP -1.23, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): NC(=O)c1ccc(F)cc1
InChIKey: VNDHYTGVCGVETQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 139.13, ALogP 0.92, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CCC1CC2CCC1C2
InChIKey: SGIBUXSDRUUCRC-IRNRYTPNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.61, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CCCC1CCCCC1
InChIKey: HTFJOMKEAGRTSJ-PKTZIBPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 373.63, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.57
Compound (SMILES): NNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LYGGDXLOJMNFBV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 181.15, ALogP 0.2, HBA 4, HBD 2, PSA 98.26, QED 0.29
Compound (SMILES): O=C(NCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)c1ccc(N2CCOCC2=O)cc1
InChIKey: QDWMPAHTIONYFH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.95, ALogP 4.24, HBA 5, HBD 2, PSA 87.32, QED 0.46
Compound (SMILES): NNC(=O)Cc1nnc(N)s1
InChIKey: ZDZQTKWNZZRHRX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.2, ALogP -1.35, HBA 6, HBD 3, PSA 106.92, QED 0.29
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CDJLYAGDTVMTRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.66, ALogP 4.03, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2=O)cc1)Nc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: ZGDKIPGELVKHRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.95, ALogP 4.49, HBA 5, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: HHCJCDRJLOXERL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.46, ALogP 5.02, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IITNFWMVJHMXOV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: RHSHLPBWADWWMO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 764.67, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: HUYZFSOAXSLWIU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 778.7, ALogP 7.46, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1Cl
InChIKey: ZKJPLGJFGCDALG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 747.11, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): NNC(=O)c1ccncn1
InChIKey: NWTQBXDLKZTWAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 138.13, ALogP -0.92, HBA 4, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: AYOYRISPVKKGIT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 292.35, ALogP 3.01, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: FJEGWKXECAUOJE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.41, ALogP 4.3, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KGDUGVGHEORMQV-DUGSHLAESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1056.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FWNLKUMXXZXKOL-LTLCPEALSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 981.12, ALogP 1.41, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): N[C@@](CCc1cccc(O)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: UBOUWUOIJSJJIT-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 279.29, ALogP 0.83, HBA 4, HBD 4, PSA 120.85, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CCC1CC2CCC1C2
InChIKey: WJBJHKCUJQTUNX-CCFFKXBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.49, ALogP 3.6, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): CN(c1ncccc1NC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HWFRGECNFTWHDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.61, ALogP 3.25, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: FTAHDFVHYRVMMM-DEOSSOPVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.04, ALogP 3.11, HBA 7, HBD 0, PSA 99.3, QED 0.46
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ORMVNOAVWATWEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 568.75, ALogP 3.03, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-JGMVIRKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3177 nM (pChEMBL 5.5)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-QKBMOGKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): C[C@H]1CN=C2N(CCC3CC4CCC3C4)[C@@H](C3CCCCC3)CN21
InChIKey: JJDFSKYVEMOTAE-SGFGAMQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 4424 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.53, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCCC1CCCCC1
InChIKey: HTFJOMKEAGRTSJ-DHIUTWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.63, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.57
Compound (SMILES): CCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: KOSSEJPYQJHMFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 278.32, ALogP 2.62, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: VRBZTHOUWWMMHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.43, ALogP 4.69, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MLMPVFPUHOABHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(O)cc3)nn12
InChIKey: LNTJHSDODUWPHB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.38, ALogP 3.99, HBA 5, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: BGRNKQLWFCQHRE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.41, ALogP 4.6, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: DZKQDDOGORSZDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: INKGYVWYKROPLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.71, ALogP 4.67, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CCCP(=O)(O)O)c2n1
InChIKey: KCLMYRGFNPUWCL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.31, ALogP 1.27, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-QOFAJKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor
Measurement: IC50 = 20286 nM (pChEMBL 4.690000057220459)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): C[C@](O)(CSc1ccc(NC(=O)CCl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HHSHETLZYRKYOK-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 471.89, ALogP 4.24, HBA 5, HBD 3, PSA 102.22, QED 0.41
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-BDYUSTAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: DYHFJXOVRONMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.48, ALogP 5.95, HBA 4, HBD 0, PSA 43.08, QED 0.38
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: RCDATCVHPIFQKB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 3.88, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: FREGHQKQLWGWHX-UDEADWOUSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: AGNVQYRHDFXYKF-JGSPDANKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Escherichia coli Leucyl-tRNA synthetase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 577.68, ALogP 2.52, HBA 11, HBD 4, PSA 170.3, QED 0.27
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MECCFJNOAIXQAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1
InChIKey: NTKXMIPSJBNQQD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.64, ALogP 4.02, HBA 5, HBD 2, PSA 79.6, QED 0.55
Compound (SMILES): C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: SAMBXFHUJGAXDI-UCLXNXGOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHDDXSALSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: YXTACWPFRBTXGO-VPDCVBLDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 287.29, ALogP -0.67, HBA 5, HBD 1, PSA 108.82, QED 0.54
Compound (SMILES): C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JISMAMQZHUQTJZ-BJTZKDDDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.28, ALogP -1.77, HBA 5, HBD 2, PSA 134.84, QED 0.47
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: MNLYTTAJTRVGFR-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 590.53, ALogP 3.31, HBA 6, HBD 3, PSA 134.49, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: OMUUAINOWNXZJK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 6597 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.54, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: FQVMMEMVIKKDDW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 424.51, ALogP 1.81, HBA 5, HBD 5, PSA 132.57, QED 0.34
Compound (SMILES): C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: FLJHRLKNTNHFFK-OROVUUJTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.34, ALogP 0.29, HBA 5, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccn2)c1
InChIKey: ZATAGZNEJFFRSY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
InChIKey: GGMGOJAMKUNERH-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.46, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIKey: CUILOIKYNXRMEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 5.44, HBA 3, HBD 0, PSA 17.4, QED 0.56
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)NCCO
InChIKey: PYFSFMSQYCMIGN-JUSPISSWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.19
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIKey: MADQTLUXXWHNRP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.91, HBA 4, HBD 1, PSA 78.67, QED 0.83
Compound (SMILES): CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: YXPBGVWJRLIBJI-MMMCDXMYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.33, ALogP -1.24, HBA 6, HBD 1, PSA 121.29, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1
InChIKey: VGMIZPWPIODKIA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1O
InChIKey: CTWGJCJJBKHITF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 4.02, HBA 4, HBD 5, PSA 111.23, QED 0.22
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1N
InChIKey: GKZUHHBPQBDFLX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 465.5, ALogP 1.82, HBA 9, HBD 3, PSA 168.11, QED 0.36
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: GMNSKOPBGHCMQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.04, ALogP 5.07, HBA 5, HBD 0, PSA 54.78, QED 0.36
Compound (SMILES): COc1cccc(COc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: COJSZUJTKLRWGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 475.55, ALogP 3.56, HBA 5, HBD 5, PSA 138.56, QED 0.23
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Br)cc1
InChIKey: APNOLVYKRWUIRX-NSHDSACASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2ccccc2c1
InChIKey: BIVHPZLZDZBHDL-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 3.12, HBA 3, HBD 5, PSA 120.1, QED 0.33
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IJYZMCPKJNTQOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: QQCQTZMFSIPMBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.5, ALogP 3.76, HBA 4, HBD 5, PSA 129.33, QED 0.27
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: UWOLGNVHETVCHA-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 618.59, ALogP 3.93, HBA 6, HBD 3, PSA 134.49, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIKey: ZJONKXVVDYTTBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 429.48, ALogP 3.75, HBA 7, HBD 2, PSA 120.78, QED 0.43
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: LWRRCCZYPCEPTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIKey: UEJZUSCGOOMJMF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.65, ALogP 5.18, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)NCCO
InChIKey: GBQSRUAXKWJYGA-RKMLUMNZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.52, ALogP 3.88, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1
InChIKey: XPAAQZAJSPETQO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.58, ALogP 4.86, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: PVDTVYASYPQHGI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.54, ALogP 4.59, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIKey: YMDHLHZVVIBPIA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor F/Y7.35A mutant assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-UHGFVZJOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-XYOZOUKRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-RLZWZWKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): Clc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIKey: RZOMPVHKLSITDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.2, ALogP 6.81, HBA 5, HBD 0, PSA 23.88, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(c1ccccc1)c1ccccc1
InChIKey: ZYDZQUONGVZJLJ-LADGPHEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 549.7, ALogP 4.06, HBA 7, HBD 3, PSA 126.65, QED 0.39
Compound (SMILES): CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: TWXYXCQOGPSRAK-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X in a purified enzyme system
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.92, ALogP 3.63, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: SRDAATFQYBQFIF-AHMTVRDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-CGVLYMEPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccccc3)cc2o1
InChIKey: RNNKCHJUBXFBQB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Compound was tested for binding affinity using [3H]prazosin against Alpha-1 adrenergic receptor
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl
InChIKey: FTZLMZGSZMKQFI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 470.9, ALogP 1.86, HBA 9, HBD 3, PSA 171.77, QED 0.37
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4cc(Cl)ccc34)CC2)C1=O
InChIKey: NIMNILHFXBBMBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.03, ALogP 5.75, HBA 3, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIKey: ZBVOLZZIEIPJDF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 436.41, ALogP 2.01, HBA 9, HBD 2, PSA 145.06, QED 0.49
Compound (SMILES): NCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: MZXKQJSAWMHEEA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.5, ALogP 1.69, HBA 8, HBD 3, PSA 158.88, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cncc(-c2ccccc2)c1
InChIKey: JIGGOBDMVDMNHC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77