lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1
InChIKey: BTLPXFFYNJUWKE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 359.43, ALogP 3.22, HBA 8, HBD 1, PSA 100.32, QED 0.54
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: ZHYYQMNCEYNWNP-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 5962 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.4, ALogP 2.37, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: MKOHGPTZXZDSJS-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.27, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc12
InChIKey: CYJMDICCNHFYPK-CALCHBBNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.5, ALogP 3.76, HBA 7, HBD 2, PSA 113.29, QED 0.45
Compound (SMILES): Cc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: HOIUHHWBBNYOJG-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.49, ALogP 5.85, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Fc1ccc(N2CCc3ccccc3C2)cc1F
InChIKey: RTLGDLOKGBZEJQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.27, ALogP 3.53, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIKey: XJARKGGVDJGJMK-KDURUIRLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.53, ALogP 4.16, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): COc1cccc(CCCc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: VERBESGORYHQNN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.49, ALogP 5.55, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): COc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OC
InChIKey: BMQMRSICTKGCCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.5, ALogP 3.46, HBA 5, HBD 4, PSA 109.46, QED 0.31
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: YPLDWUAEABIXKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The value of binding constant measured against coagulation factor X (factor Xa)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.55, ALogP 3.54, HBA 6, HBD 4, PSA 126.53, QED 0.27
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3F)CC2)nc2ccccc12
InChIKey: JJZSKQSMTGTKID-OKILXGFUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as radioligand expressed in COS-1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.47, ALogP 4.27, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCc2ccccc2C1
InChIKey: XVQFBLXWWPWKBC-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cccc(CCCc2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: JRMRAELPCROHQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: PVRUWGCKIMLDRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 634.76, ALogP 5.86, HBA 7, HBD 4, PSA 143.6, QED 0.09
Compound (SMILES): N#C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: DRTNSDSFUOMPIH-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.51, HBA 3, HBD 2, PSA 85.91, QED 0.77
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: KPXROINTWUXXMI-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 400.47, ALogP 5.63, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1
InChIKey: WGEGXJPYFSZDMU-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.6, ALogP 4.65, HBA 6, HBD 5, PSA 146.76, QED 0.13
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(S(=O)(=O)c2ccccc2)cc1OCc1ccccc1
InChIKey: VMAJIKJVRRFMIB-SZAHLOSFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 678.77, ALogP 5.49, HBA 8, HBD 5, PSA 180.9, QED 0.07
Compound (SMILES): COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c(C(=O)Cc2ccccc2)cc1OCc1ccccc1
InChIKey: VTMDRMAPYBSBFM-MPQUPPDSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 656.74, ALogP 6.08, HBA 7, HBD 5, PSA 163.83, QED 0.05
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1O
InChIKey: ZYHACJLUMNSJHB-JEWGOZGESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 294.35, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cccc(C2CC2c2ccccc2CCC(=O)O)c1OCc1ccccc1
InChIKey: UQFMMXIEBQVORL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 386.49, ALogP 5.86, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC
InChIKey: UNPGSBXHFNJKSN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.55, ALogP 4.24, HBA 5, HBD 4, PSA 109.46, QED 0.26
Compound (SMILES): N[C@H](C(=O)N1CCCCC1)C1CCCCC1
InChIKey: VDESQGCBPRUBON-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase 2 
Measurement: IC50 = 27537 nM (pChEMBL 4.559999942779541)
Descriptors: MW 224.35, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/c1ccccc1OCc1ccccc1
InChIKey: ATFDWTPLOUXYOC-JLXBFWJWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 558.6 nM (pChEMBL 6.25)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: DRUZWKULMZFMLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The value of binding constant measured against human Thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.6, ALogP 5.03, HBA 5, HBD 4, PSA 109.46, QED 0.17
Compound (SMILES): Cc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: OJTSQWGMSXHCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1
InChIKey: SUSVSQMWKFICCC-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 258.36, ALogP 2.44, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): NC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1
InChIKey: ALYDHKYIEHDFLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.43, ALogP 1.83, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): Cc1cccc(/C=C/C(O)c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ABHDIPZJDPNXNR-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibitory concentration tested against Cyclin-dependent kinase 5
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccc(F)cc1
InChIKey: AVHQUWRUVYEDCE-BHJHLDTFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.46, ALogP 6.07, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CC(N)C(=O)N1Cc3ccccc3C1)CC2
InChIKey: GLQXDTXCZGUSDA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.49, ALogP 1.85, HBA 5, HBD 1, PSA 85.1, QED 0.81
Compound (SMILES): Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ZUTBBKRPWXCWAZ-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity for human prostanoid EP2 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: QYWRKBXZKYKQSY-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Evaluated for inhibition of human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.58, ALogP 3.65, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CSc1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: JASAPMIIPNNGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: YSSPGXCFFITNCE-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.89, ALogP 3.38, HBA 4, HBD 2, PSA 86.87, QED 0.65
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
InChIKey: SXVBTYGFHRAPKX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.35, ALogP 5, HBA 8, HBD 3, PSA 126.57, QED 0.28
Compound (SMILES): CSc1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: VIIKIFKPRYMNGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.34, ALogP 6.34, HBA 5, HBD 1, PSA 46.4, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1)c1ccccc1
InChIKey: CVEHNPVUSWBAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 565.44, ALogP 5.73, HBA 7, HBD 2, PSA 109.64, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: BGJBDXJLUSKBDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(N)=O)cc3)nc21
InChIKey: URFCMVULTIAJNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.32, ALogP 4.07, HBA 6, HBD 2, PSA 102.9, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: QCJVVHWZCBQTMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.26, ALogP 5.31, HBA 5, HBD 2, PSA 83.7, QED 0.42
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIKey: XCUPYUKEECXEPG-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.4, ALogP 0.8, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): NC(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: UGIRCNRPMVIYBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.27, ALogP 4.71, HBA 5, HBD 2, PSA 89.49, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: DBJRQXDVPCPXCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.35, ALogP 7.41, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): O=C(c1ccc2nc(Nc3ccncc3)cn2c1)c1c(Cl)cccc1Cl
InChIKey: RUQIPJSAZRZWNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.24, ALogP 5.01, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: URIVJQHUBZZRBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Inhibition of Spiroplasma sp. MQ-1 M.SssI
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1
InChIKey: BJIVPJOEDIEVGM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 471.61, ALogP 5.08, HBA 7, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: DZZBYASQGXWJGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.38, ALogP 4.87, HBA 6, HBD 1, PSA 83.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: XJMQITDMHCHBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: UQAWGIKJINAKIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.33, ALogP 4.26, HBA 6, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
InChIKey: NJEBMDHGQZGODS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.35, ALogP 5.29, HBA 7, HBD 2, PSA 106.34, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)c1
InChIKey: CIRBRXZGDPMOBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 460.34, ALogP 5.02, HBA 6, HBD 1, PSA 80.54, QED 0.42
Compound (SMILES): C[C@H](N)C(=O)Nc1nc(-c2ccc(Br)cc2)c(-c2ccccc2)s1
InChIKey: LETBSEIOGAQYDW-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant against BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.32, ALogP 4.53, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O
InChIKey: XIMNOSWWKHYSER-WDSKDSINSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition of interaction with SMAC by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 187.24, ALogP -1.04, HBA 3, HBD 3, PSA 98.21, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to PKCepsilon C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1
InChIKey: KBFNBMAXWKLLHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration against human Cyclin D1-cyclin-dependent kinase 4 was observed
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.37, ALogP 3.79, HBA 7, HBD 4, PSA 142.44, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WKJJKOCFFPMSNU-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 450.58, ALogP 2.37, HBA 4, HBD 3, PSA 104.53, QED 0.57
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: DIXGAFGOLYBWGT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vitro effective concentration against human growth hormone secretagogues
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.66, ALogP 5.55, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-IAVHXZOJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated stimulation of actin polymerization in eosinophils
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O
InChIKey: CTXLUMAOXBULOZ-YRAMDJPNSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Effective concentration for DP2 mediated stimulation of actin polymerization in eosinophils
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.5, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4Cl)c(F)c3)cc12
InChIKey: VHOPZWJNKYEBDX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.5, ALogP 9.43, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: YIDJUDDEOGSZCB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: RFCQRRDVLMEWMG-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity towards BIR3 domain of X-linked IAP in fluorescence polarization anisotropy competition assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.49, ALogP 0.78, HBA 4, HBD 3, PSA 104.53, QED 0.66
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(O)CN3CCC(n4c(O)nc5ccccc54)CC3)CCCCC2)c1
InChIKey: YHSQFQMXFCKVHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.04, ALogP 5.48, HBA 6, HBD 2, PSA 70.75, QED 0.49
Compound (SMILES): COC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: GMQWTMNVHFNNDE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vivo effective concentration against human growth hormone secretagogues
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 553.7, ALogP 4.49, HBA 7, HBD 1, PSA 97.41, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3C(=O)NCCN(C(C)C)C(C)C)cc1
InChIKey: FXARYXHRHHHECJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vivo effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 525.69, ALogP 5.56, HBA 6, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): CC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)ccc2C1C(=O)NCCN(C(C)C)C(C)C
InChIKey: KBSVDYYKOQPGNT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vivo effective concentration against human growth hormone secretagogues
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.7, ALogP 4.9, HBA 6, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): Cc1ccc(Cl)c(OCCCN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: RLXSIHFFYALFRG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.92, ALogP 4.81, HBA 5, HBD 1, PSA 50.52, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: MDCJHLUPHKBLLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CO[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DOVSMOALZRRPAR-VSGBNLITSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccc(Cl)c(OC(C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C2CCCCC2)c1
InChIKey: WUADNUGCSVGPSQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 498.07, ALogP 5.73, HBA 6, HBD 2, PSA 70.75, QED 0.44
Compound (SMILES): Cc1cc(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)ccc1F
InChIKey: CZHFNLNKFXGHMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: JRFQTIHUIBASJA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.56, ALogP 5.09, HBA 7, HBD 1, PSA 93.66, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CS[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DXQFKXOLUSNFPJ-VSGBNLITSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.63, ALogP 6.29, HBA 4, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): Cc1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: AGLOLGURRWOWKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.56, ALogP 5.18, HBA 5, HBD 1, PSA 50.52, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c(OC(CC(C)C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: VYTBQMRFXSJOGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.03, ALogP 5.2, HBA 6, HBD 2, PSA 70.75, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IXLBNNWOEPBRCN-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 516.64, ALogP 3.84, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): CCc1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: RFYTZXRMMNQKBP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.58, ALogP 5.43, HBA 5, HBD 1, PSA 50.52, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in human 293E cell microsomes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(Cl)c(OC(Cc2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: FBQUGLKXRXJVGZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.05, ALogP 5.39, HBA 6, HBD 2, PSA 70.75, QED 0.34
Compound (SMILES): Cc1ccc(N)cc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: FWUYYBWBYUCJNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 422.57, ALogP 4.76, HBA 6, HBD 2, PSA 76.54, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(OC(C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: TXNHLEQUNFKGIN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 429.95, ALogP 4.17, HBA 6, HBD 2, PSA 70.75, QED 0.61
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(CN3CCC(n4c(O)nc5ccccc54)CC3)n3ccnc3)CCCCC2)c1
InChIKey: AFEMFTNPESLYFE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 534.1, ALogP 6.56, HBA 7, HBD 1, PSA 68.34, QED 0.29
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1ccccc1C(F)(F)F
InChIKey: YZMDJCYFVDZWAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.53, ALogP 5.89, HBA 5, HBD 1, PSA 50.52, QED 0.48
Compound (SMILES): Cc1ccc(Cl)c(OC(c2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: DDUYHDSZXXYGIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.02, ALogP 5.52, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): Cc1ccc(C)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: JRSDTDHTWWDFQP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.59, ALogP 5.49, HBA 5, HBD 1, PSA 50.52, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: IXLBNNWOEPBRCN-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 516.64, ALogP 3.84, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): CCC(Oc1cc(C)ccc1Cl)C(O)CN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: QQKDFOMOMVSUHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.98, ALogP 4.56, HBA 6, HBD 2, PSA 70.75, QED 0.56
Compound (SMILES): CC(C)c1ccccc1OC(CCN1CCC(n2c(O)nc3ccccc32)CC1)C(C)C
InChIKey: DCYSPNIVUPHBEY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.61, ALogP 6, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 14044 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ROFZYAIHNKKOTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458, ALogP 5.53, HBA 6, HBD 1, PSA 59.75, QED 0.48
Compound (SMILES): CCCC(Oc1cc(C)ccc1Cl)C(O)CN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: AZPDSENEWXRPQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458, ALogP 4.95, HBA 6, HBD 2, PSA 70.75, QED 0.5
Compound (SMILES): Cc1ccc(F)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: IBLNFIMYVGZAFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.55, ALogP 5.32, HBA 5, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(OC2(C(CN3CCC(n4c(O)nc5ccccc54)CC3)N(C)C)CCCCC2)c1
InChIKey: LQXZWLDWDGUVKO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 511.11, ALogP 6.05, HBA 6, HBD 1, PSA 53.76, QED 0.42
Compound (SMILES): CC(C)C(CCN1CCC(n2c(O)nc3ccccc32)CC1)Oc1cc(F)ccc1Cl
InChIKey: IBFJWHIXOKNTCN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.97, ALogP 5.67, HBA 5, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2nsnc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: SYVWHVIFQNSLMI-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.94, ALogP 4.08, HBA 6, HBD 1, PSA 60.94, QED 0.71
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)c2ccccc2)c1
InChIKey: KIMJEJSRLGDDLS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 476.02, ALogP 6.55, HBA 5, HBD 1, PSA 50.52, QED 0.33
Compound (SMILES): Cc1ccc(Cl)c(OC(C(C)C)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: BOWNRQWYUOTCCD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458, ALogP 4.81, HBA 6, HBD 2, PSA 70.75, QED 0.53
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: ZUZLFJYQRAAUJT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.56, ALogP 5.09, HBA 7, HBD 1, PSA 93.66, QED 0.38
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCC2)cn2nc(-c3ccco3)nc12
InChIKey: PLQJXYXBJJQGNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 325.33, ALogP 0.59, HBA 8, HBD 3, PSA 122.7, QED 0.59