lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: MPXHCLGCMXMRSI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.43, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C
InChIKey: ABGNOCQONIAVFH-RXBHZZDJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.77, ALogP 3.44, HBA 5, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc(Cl)c3cccc1c23
InChIKey: UHARVYHWAUZCLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.81, ALogP 5.64, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-CBQOVEMMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Presto-Tango -Arrestin Recruitment Assay: Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FIG. 5B). These receptors are responsible for many downstream effects of marijuana derivatives as well as other endocannabinoids that have been previously reported in literature and this study explores if our compounds bind to these receptors. HTLA were received from the Roth Lab and CNR1 and CNR2 plasmids were purchased from Addgene. HTLA cells were maintained in DMEM with 10% FBS containing 2 μg/mL of puromycin and 100 μg/mL of hygromycin B at 37° C. in a 5% CO2 humidified air atmosphere and grown to 80-90% confluency. Cells were then seeded at 20,000 cells per 100 uL into poly-L-lysine coated 96-well plate. After 18-24 hrs, cells were transfected with CNR2 (0.1 ug/well) using Calfectin as the transfection reagent. Transfection media was replaced after 12-18 hours with serum-media and proceeded for 36 hours. On the day of the assay, serum-media was replaced with serum-free media for 4 hours, then the compounds were added in a log dose manner in DMSO to a final well volume of 200 uL and incubated overnight. The next day, media was removed and 20 μL of Bright-Glo solution was added to the cells and incubated for 20 min at room temperature in the dark and measured for luminescence. Relative luminescence units (RLU) values were normalized to % receptor response, plotted as a function of compound concentration and analyzed using DoseResp in OriginPro.
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1
InChIKey: UCHNOGJQWBWLHE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 343.43, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): O=C(Nc1cccc(OCc2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: KKKRHTIZSAOPTK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.5, ALogP 4.39, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21
InChIKey: MZAQKJGJNGPFRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CN1C[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C[C@H]1C(N)=O.O=C(O)C(F)(F)F
InChIKey: DSYVARWZTHWRMI-KEMIKLHMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 344.38, ALogP -3.14, HBA 7, HBD 5, PSA 195, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)NC(CO)Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: FCLBNUWJCDRNBW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.53, ALogP 0.78, HBA 6, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): O=C(Nc1cc(Br)cc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: QOGYBSDNSMHZBE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.27, ALogP 4.59, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: OWZPGYIQPQJPLP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 480.05, ALogP 4.75, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O=C1OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2cccc3cccc1c23
InChIKey: MWSBUJZTUYGHOM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 620.18, ALogP 5.92, HBA 4, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): NCc1c(O)ccc2ccccc12
InChIKey: KAGRCSIJBVBXLY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 463.28 nM (pChEMBL 6.329999923706055)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): CN(c1cc2cc(c1)C(=O)NC(CO)Cc1cccc(c1)OCCNC2=O)S(C)(=O)=O
InChIKey: LMMXTDKCHMQGJA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.51, ALogP 0.54, HBA 6, HBD 3, PSA 125.04, QED 0.63
Compound (SMILES): O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCc2ccccc21
InChIKey: YBEKUMOEUOGCNB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.41, ALogP 2.76, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: MTQYGULAIODFPT-DSMRVHDJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.47, ALogP -1.57, HBA 7, HBD 5, PSA 195, QED 0.1
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(OC(C)C)cc2)C1
InChIKey: MXUJMWDIMGSIKV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.88, ALogP 4.43, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccccc2)C1
InChIKey: XZNCKIBUPHQSLE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 359.22, ALogP 3.44, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CC3CCC2C3)C1
InChIKey: LDQTVSTXBDCFCN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.48, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CC3CCC2C3)C1
InChIKey: TWMYBOAPLPGDEW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.56, ALogP 4.99, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3F)c2n1
InChIKey: NWAOGKOQDOUHAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.49, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1ccc2c(n1)N(Cc1ccccc1F)CC(C(=O)NC1CCCCC1)C2O
InChIKey: FXSJUTZQWVZGTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 2, PSA 65.46, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIKey: CGSIJNKVBVZVLU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl2 by FP assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.52, ALogP 4.48, HBA 6, HBD 4, PSA 123.93, QED 0.3
Compound (SMILES): O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: ZKWIODAJHCSGBO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 29230 nM (pChEMBL 4.53000020980835)
Descriptors: MW 377.21, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCCC2)C1
InChIKey: HMMGUFJOQNBLCW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.62, ALogP 6.63, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): Cc1ccc2c(n1)N(CCN1CCOCC1)CC(C(=O)NC1CCC(C)CC1)C2O
InChIKey: AKIHZSZXRINSHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 1.89, HBA 6, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1
InChIKey: FMHZFBRIVJUGBN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.25, ALogP 3.75, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2nc(Cl)ccc2c1=O
InChIKey: GXUDVWWCSLVPHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 463.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.89, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: YYMZSGIXLQPFAC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.49, ALogP 4.7, HBA 2, HBD 1, PSA 39.34, QED 0.54
Compound (SMILES): CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
InChIKey: PQAPVTKIEGUPRN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labeled Bid BH3 peptide binding to human recombinant BCL2 by fluorescence polarization assay relative to control
Measurement: Ki < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 573.71, ALogP 6.9, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1C
InChIKey: LWMSPFVXMKVZKT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.28, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: LQDWIZNKPVLTTR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.57, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): Cc1ccc2c(n1)N(Cc1ccccc1)CC(C(=O)NC1CCCCC1)C2O
InChIKey: WVCDDLORMKFNDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2nc(Cl)ccc2c1=O
InChIKey: DQKYSIYORZUPAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.88, ALogP 4.3, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: PEBYNXCOJDHJFC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.58, ALogP 5.52, HBA 2, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2F)c2nc(Cl)ccc2c1=O
InChIKey: WMRZEKIDVZYCKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 171.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.88, ALogP 4.3, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)C3CC(=O)N(C4CCCCC4)C3)CC2)cc1
InChIKey: HHLSFUCGVNZAES-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.63, ALogP 4.41, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: CGYMBFMWBIJXCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CC1CCC(NC(=O)c2cn(CCN3CCOCC3)c3nc(Cl)ccc3c2=O)CC1
InChIKey: PAFOFDRTWYLLEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.95, ALogP 2.69, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): COc1c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(OC)c1OC
InChIKey: PYRLGOIPDCITMO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl2 by FP assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 615.79, ALogP 7.81, HBA 6, HBD 1, PSA 90.93, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: LBBXBBBHAYODPZ-GVIMSCNFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl2 by FP assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2437.73
Compound (SMILES): O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NBJDYXUVUUDMDA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.59, ALogP 4.38, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2)C1
InChIKey: CMNQHDYAXMXRDF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 314.77, ALogP 3.33, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCN(c4ccccc4)CC3)c2n1
InChIKey: QLAITGAXZUUTPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 3.59, HBA 6, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(C)=O)cc(I)c1O
InChIKey: XXOLGHXMDJLGDO-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 318.11, ALogP 2.61, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1
InChIKey: ZMRSCXZYEIGUOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.64, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: QFQRPKHHXYFRPW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 468.6, ALogP 6.24, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCc3ccccc3)c2n1
InChIKey: JTMKHGYYROKWLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(C)=O)ccc1OCCF
InChIKey: UNGUWRSINLFCBT-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 232.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 238.26, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1
InChIKey: ILSHXVJYCAQVIX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.12, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCCCC2)C1
InChIKey: XKVSJHXXIKYRJQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.6, ALogP 5.91, HBA 2, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: QKMDQJXWXBLVJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(C)=O)ccc1OCCCF
InChIKey: RSAYFTUGNKFWFE-SNAWJCMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 839.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 252.28, ALogP 3.04, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIKey: XWJJOVBWEZPCKJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 3.64, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3ccc(C)nc32)cc1
InChIKey: UDZLKPPNOMAPRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.82, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(C)=O)ccc1OCCF
InChIKey: HFSWCIXSMPVPEG-JCOVUYQDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 958.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.3, ALogP 3.09, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIKey: YXMOQWJIHWOMKL-PXNSSMCTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.83, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIKey: CTRMQOKVUTVQDN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.8, ALogP 3.55, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccccc3F)c2n1
InChIKey: CSWGVXSESQPWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.49, ALogP 4.2, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)c2ncccc2c1=O
InChIKey: DTANHKNKNMZFOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 384.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.44, ALogP 3.65, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2cc(Cl)ccc2c1=O
InChIKey: MFKWLGOHFQBVAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 3.05, HBA 5, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(C)=O)ccc1OCCCF
InChIKey: VXWPTBWBYMGHFN-SPGDJUBISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 294.32, ALogP 3.48, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIKey: JGVQFQVAOSUKHO-YJBOKZPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: FYDMSCKJDXXIOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 389.5, ALogP 4.21, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCC3)cn(CCN3CCOCC3)c2n1
InChIKey: BNHUMMLUSHLSRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 1.71, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(C)=O)cc(I)c1O
InChIKey: SXWYVEBLGNHGFC-STMOGGTPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid protein 40
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.15, ALogP 3.05, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)ccc21
InChIKey: CHRORNOPUHXOJZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 403.53, ALogP 4.93, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: BQCINLUMGMJMBK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.7, ALogP 4.4, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ncccc2c1=O
InChIKey: QILANEORVPUSBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 3.51, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccccc2)c(O)c(O)c1O
InChIKey: HMVKMSUSFWLQLX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl2 by FP assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 287.32, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cc(I)c(O)c(OC)c2)ccc1O
InChIKey: XZIYBTNLDSSPBD-SRQNXYAJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMSB from beta amyloid protein 40
Measurement: Ki = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 494.28, ALogP 4.46, HBA 6, HBD 3, PSA 96.22, QED 0.23
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccccc2)C2CCCCC2)nn1
InChIKey: NHQOHQQJEZGZHW-REWPJTCUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 4.76, HBA 5, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: NGRAPHDQXMLRBS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.6, ALogP 4.24, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3C)CC2=O)cc1
InChIKey: PMFHLBMNBWGGON-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.95, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: VQCHDSLTNRITFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 407.49, ALogP 4.34, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1cn(CCN2CCOCC2)c2ncccc2c1=O
InChIKey: MBWYPZWHIVSGJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 1.79, HBA 6, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2n1
InChIKey: YMSSGAXHTVJMPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in DBA/J2 mouse brain
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.47, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Cc2ccccc2)c(O)c(O)c1O
InChIKey: QFCGWKILQYTRID-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid from human Bcl2 by FP assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.36, ALogP 3.65, HBA 4, HBD 4, PSA 89.79, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCCCF)c(OC)c2)ccc1O
InChIKey: ZOMUQJCZZOWAHR-LZUKJIRESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMSB from beta amyloid protein 40
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 428.46, ALogP 4.89, HBA 6, HBD 2, PSA 85.22, QED 0.23
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: ORQKIPRFYXHIBY-RXVVDRJESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 4.82, HBA 6, HBD 1, PSA 83.6, QED 0.69
Compound (SMILES): O=C1CC[C@@]2(NCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AXLHFOFZVNWFHI-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.02, ALogP 4.02, HBA 5, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CN[C@H]1CC[C@H](Oc2ccc(C#N)cn2)CC1
InChIKey: CBFPTXDGNGGMLX-VJANTYMQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.45, ALogP 1.75, HBA 6, HBD 1, PSA 102.04, QED 0.78
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)N(C)C
InChIKey: LBNPRVGIPNMWRJ-USSJPZKSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 548.73, ALogP 2.89, HBA 6, HBD 2, PSA 125.12, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: GQDQSRGJEOLULH-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.68, ALogP 2.28, HBA 6, HBD 3, PSA 147.9, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCO1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: YUBSAVJQKHPCPP-SOSPXVHPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.68, ALogP 1.66, HBA 7, HBD 3, PSA 157.13, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1(C)CC1
InChIKey: BNRJZCBJOXINEM-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.63, ALogP 1.5, HBA 6, HBD 3, PSA 147.9, QED 0.41
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: QBEKDHJCXXJSMG-VHSXEESVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli gyrase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.42, ALogP 0.53, HBA 8, HBD 2, PSA 108.51, QED 0.75
Compound (SMILES): CN(C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C
InChIKey: PFUMEOBJFIZGIN-DOVBMPENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.69, ALogP 1.66, HBA 5, HBD 3, PSA 141.91, QED 0.42
Compound (SMILES): CCc1c(C)nc2ccccc2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YEGLCEJPSSYEQE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.51, ALogP 4.6, HBA 4, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LZSMGMMAKBCSRL-WDJVXPEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JBNVIAMDBGQFPU-CBZTZNMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 535.08, ALogP 4.63, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): O=C1CC[C@@]2(NC/C=C/c3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SUEUOYXWDYAPQY-STNYYUMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in C6 cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 491.03, ALogP 4.49, HBA 5, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)C
InChIKey: AYFKPVVQCFNFFY-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 233.31, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.72
Compound (SMILES): C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIKey: GSVYWUKPDSZURO-JQWIXIFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 235.33, ALogP 1.42, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1(C)CC1
InChIKey: OQVXUBNMMPRFKP-DOVBMPENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.66, ALogP 1.89, HBA 6, HBD 3, PSA 147.9, QED 0.4
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: ZZXAHCFXKSIAQP-DOVBMPENSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.64, ALogP 1.61, HBA 6, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): CN(C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C
InChIKey: MXQJWXDHKUABDI-QWYSVXDISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 533.71, ALogP 2.05, HBA 5, HBD 3, PSA 141.91, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C(C)C
InChIKey: JLIOUCZCOQHOPO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.53, ALogP 5.16, HBA 4, HBD 1, PSA 31.4, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WNTWXBMTVNDDJZ-HFLONSNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.09, ALogP 4.88, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): O=C1CC[C@@]2(NCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZHVLHUNBLJWDPM-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 493.05, ALogP 4.41, HBA 5, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DSMNGWOUQMYTJH-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1
InChIKey: HXRNWGQZAVPNHT-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 259.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(N)=O
InChIKey: DXKIEXPGQCEISZ-UYTDVWOMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 577.72, ALogP 1.4, HBA 7, HBD 4, PSA 177, QED 0.27
Compound (SMILES): CC(C)[C@H](C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: HLRUUAWUUFXKKL-ZTDHTDLVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.7, ALogP 2.38, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)CCc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UJSYTVDGBUQRBX-QVDUQQMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 521.06, ALogP 4.24, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: FLEJLFCEMOMGJU-JMHWRACVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.43, ALogP 1.18, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)O
InChIKey: HLTUASWYEKUYEG-CRJJDSQLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.66, ALogP 2.88, HBA 6, HBD 3, PSA 142.11, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: LFKITAOQQDIAJF-USSJPZKSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.71, ALogP 2.67, HBA 6, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: YWYOZQKXLGRBAH-NOVHTQIQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.61, ALogP 2.43, HBA 6, HBD 3, PSA 147.9, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)O
InChIKey: PJSAWWDUUOIIRD-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.64, ALogP 0.86, HBA 7, HBD 4, PSA 168.13, QED 0.33
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RTHVXJQJBKWTIT-YIEUXPRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 519.04, ALogP 4.41, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)CC(C)C
InChIKey: XXTBOOXAFXMJIZ-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 233.31, ALogP 0.88, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)C(N)=O)CC1)C2(C)C)C1CCCCC1
InChIKey: IQPGHNHTPUVDJH-XSLAGTTESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 504.63, ALogP 1.65, HBA 6, HBD 3, PSA 147.9, QED 0.45
Compound (SMILES): CC(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: DQUCOXYSYZOBIE-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 491.63, ALogP 0.93, HBA 5, HBD 4, PSA 150.7, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIKey: FDUWMNSSRXYVAE-LIELFMAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.7, ALogP 1.86, HBA 5, HBD 4, PSA 150.7, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IRQMOHIVUZCEOX-ANUZZMICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 519.09, ALogP 5.18, HBA 5, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1[C@H](C)CC[C@H]1C#N
InChIKey: XAPWGIWPMYCPRT-VWYCJHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 223.32, ALogP 1.26, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1
InChIKey: WLGYZHSSENEZRE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in Caco-2 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 245.33, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): CCCCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIKey: XGGBSZRZECTRLM-ONZABHSXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 576.78, ALogP 3.71, HBA 6, HBD 3, PSA 133.91, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIKey: KCCRNXUTMCTBJD-JBGVAKJSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.62, ALogP 1.36, HBA 6, HBD 3, PSA 147.9, QED 0.41
Compound (SMILES): CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: ZQTYYGCYOOLVDM-TZPCIBBBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity at HCV NS3 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.62, ALogP 1.36, HBA 6, HBD 3, PSA 147.9, QED 0.41