lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 214.07
Compound (SMILES): NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: BZTBBVKEKPNNBE-YFKPBYRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 171.99
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: NPKISZUVEBESJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)c2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: NKZRLSJYBCVOGN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.38, ALogP 0.08, HBA 7, HBD 2, PSA 155.85, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)N[C@H](C)c2cccc3ccccc23)C(=O)NO)cc1
InChIKey: XOSQEUWERVACEX-HXOBKFHXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.6, ALogP 2.84, HBA 6, HBD 5, PSA 145.86, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: SXZBHKWBYLGFFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]- serotonin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.26, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RAYNTFITBYGTEZ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: YHLQBUMFTKANHO-LRSLUSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DAGO as radioligand
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 583.6, ALogP -1.35, HBA 9, HBD 7, PSA 248.88, QED 0.14
Compound (SMILES): C/C(=C\CC/C=C(\C)CCCC(C)CCC1OC1C)CC/C=C(\C)C(=O)CCC(C)C
InChIKey: YFCULAISKYBFQP-KXRBJZGCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition constant against rat liver Oxidosqualene-lanosterol cyclase
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 430.72, ALogP 8.76, HBA 2, HBD 0, PSA 29.6, QED 0.1
Compound (SMILES): CCCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: DBVBWZUZYDUNJY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.68, ALogP 6.89, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CCCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)c(C)n1C(=O)OC(C)(C)C
InChIKey: YOWWMLXWAWBJLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibitory concentration required against rat mGluR1a in CHO cells using the CDP-DAG accumulation method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.47, ALogP 4.41, HBA 7, HBD 0, PSA 83.83, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C1C(CC2)C1(C)c1ccncc1
InChIKey: OWVMCDDVNUTGNI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 265.36, ALogP 3.71, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2ccc(s2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: RQNVVDHZBQHVQM-DOXZYTNZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 580.67, ALogP -1.91, HBA 8, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): NCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IMODMDGXTZAZLS-TYIYNAFKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 776.72, ALogP 6.36, HBA 6, HBD 5, PSA 133.52, QED 0.09
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3cc4ccccc4o3)[nH]2)c1F
InChIKey: XIFPQQYHCBDVIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.38, ALogP 4.39, HBA 6, HBD 3, PSA 119.64, QED 0.41
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3ccco3)[nH]2)c1F
InChIKey: YQJXZKKQJNGAQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.32, ALogP 3.24, HBA 6, HBD 3, PSA 119.64, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1
InChIKey: XQALMABJADZMJQ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 558.64, ALogP 4.13, HBA 8, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F
InChIKey: TYRWFUXOSSJFMQ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 588.66, ALogP 4.14, HBA 9, HBD 3, PSA 131.26, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: RKIAGHOGEJSAGM-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.65, ALogP 5.01, HBA 8, HBD 3, PSA 122.03, QED 0.18
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: IVZJQFCTICWGAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 541.6, ALogP 3.88, HBA 6, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VTVYNPKFLUBVIE-TUISBEJASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.63, ALogP 2.66, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): NC(=O)/C=C/c1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FJNZKBDZMQHQKT-MDZDMXLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.32, ALogP 1.63, HBA 4, HBD 3, PSA 138, QED 0.55
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(CCc2ccccc2)CC1
InChIKey: NYHNMZWAURXHEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.55, ALogP 3.49, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: XRBLIXGNWKRKTC-NZTROBLZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 782.9, ALogP 2.48, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(O)c2)cc1
InChIKey: OMADOVCARNSQAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 466.63, ALogP 5.81, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): C=CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DQQUXSVJOCRLLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells; range 1354-1372
Measurement: Ki = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.43, ALogP 3.57, HBA 9, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GFRWQYGSZWSLKL-MLCQCVOFSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.7, ALogP 1.79, HBA 6, HBD 5, PSA 168.72, QED 0.21
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)c2cccc(OS(N)(=O)=O)c2)cc1
InChIKey: NEMACRXQAFHGPF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.38, ALogP 0.08, HBA 7, HBD 2, PSA 155.85, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)/C=C/c1ccccc1
InChIKey: ZRSRLNHUIZDCGT-GEJCQTPLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.62, ALogP 3.05, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): NS(=O)(=O)Oc1cccc(C(=O)c2cccc(O)c2)c1
InChIKey: JDCIQZXDYFJKSG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.3, ALogP 1.21, HBA 5, HBD 2, PSA 106.69, QED 0.82
Compound (SMILES): NCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: SWPAWRHBFNDXEU-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 790.74, ALogP 6.75, HBA 6, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: OJRPKGHYHXYQNY-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 818.8, ALogP 7.53, HBA 6, HBD 5, PSA 133.52, QED 0.06
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cc2csc(n2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: ATUSLVQGSHPDDX-DEYYWGMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 581.66, ALogP -2.27, HBA 9, HBD 7, PSA 251.3, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QTWVLKLGJWFKML-NRFMPISESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.66, ALogP 1.78, HBA 7, HBD 4, PSA 121.96, QED 0.32
Compound (SMILES): CC(C)[C@H]1NC(=O)/C=C\CCNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: ZQSSYSKCICZOKO-YQAYOWFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.61, ALogP -2.84, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WFKAYQKNZKERIA-ZWOKBUDYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.63, ALogP -2.58, HBA 8, HBD 7, PSA 251.3, QED 0.1
Compound (SMILES): C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: CXYRUNPLKGGUJF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCCCCNC(=O)C(N)Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1
InChIKey: IVGIJUNTVQKKSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 2.31, HBA 5, HBD 4, PSA 150.03, QED 0.33
Compound (SMILES): CCOC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HZXJGCXXZDURSR-ZULIPRJHSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.62, ALogP 0.71, HBA 6, HBD 4, PSA 159.93, QED 0.31
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PXSSFQQBJFNGBN-CAMMJAKZSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.59, ALogP 0.37, HBA 6, HBD 5, PSA 168.72, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2cccc(OC)c2)cc1
InChIKey: WYTZVAKESSXSGN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.07, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): NCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: REFPDYOOBWOGKE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.36, ALogP 1.28, HBA 4, HBD 2, PSA 92.86, QED 0.71
Compound (SMILES): NCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: FUQLUFOSQPYBET-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 0.89, HBA 4, HBD 2, PSA 92.86, QED 0.73
Compound (SMILES): Oc1c(F)c(F)c(Cn2cc[nH]c2=S)c(F)c1F
InChIKey: KYIHFYLXPPNAKG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.23, ALogP 2.86, HBA 3, HBD 2, PSA 40.95, QED 0.5
Compound (SMILES): NS(=O)(=O)Oc1cccc(C(=O)c2cccc(OS(N)(=O)=O)c2)c1
InChIKey: YKEGOWCJKMPGLE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 0.08, HBA 7, HBD 2, PSA 155.85, QED 0.68
Compound (SMILES): NS(=O)(=O)Oc1cccc(C(=O)c2ccc(O)cc2)c1
InChIKey: VGINQGIMAOLOBO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.3, ALogP 1.21, HBA 5, HBD 2, PSA 106.69, QED 0.82
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YZYFOKXDBHHJLB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 228.1
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: XVRHTBUNXIDXDK-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 252.08
Compound (SMILES): Cc1cccc2nc(N[C@H](C)c3ccc(Br)cc3)oc(=O)c12
InChIKey: IBEVHLOERUNRSM-LLVKDONJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.22, ALogP 4.43, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: OZYJDHXKMVNNPB-CQSZACIVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.46, ALogP 5.02, HBA 6, HBD 2, PSA 93.46, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2ccccn2)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: OSZMMGFQRRIBAH-OAHLLOKOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.44, ALogP 4.32, HBA 6, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): Cc1c(NC(=O)CN2CCCC2)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: KVLYICFXIMSNCL-MRXNPFEDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.49, ALogP 3.7, HBA 6, HBD 2, PSA 87.47, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: AVKMHEGAXAZNPQ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 569.64, ALogP 3.09, HBA 8, HBD 3, PSA 143.5, QED 0.16
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cccc(c2F)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: UMBVVGYRMZYGDW-FIKGOQFSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.63, ALogP -1.83, HBA 7, HBD 7, PSA 238.41, QED 0.11
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCCC1
InChIKey: QSWCRQMLTDDNGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.39, ALogP 3.12, HBA 4, HBD 2, PSA 98.15, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(OC)c2)cc1
InChIKey: KBVWPYDGDISCMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 472.65, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Oc1cc(Cl)c(Cn2cc[nH]c2=S)c(Cl)c1
InChIKey: PDNOXCRMLLXBNL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1
InChIKey: VCGVPCBVKFXEQA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): CN(C)c1ncnc2c1ccn2C1OC(CO)C(O)C1O
InChIKey: CYLYFNNDWSNWPM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  529.91 nM (pChEMBL 6.276000022888184)
Descriptors: MW 294.31, ALogP -0.89, HBA 8, HBD 3, PSA 103.87, QED 0.67
Compound (SMILES): CC(=O)Oc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: WHZZRMUCUYFXLS-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 568.59, ALogP 2.57, HBA 11, HBD 4, PSA 160.72, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)C(=O)NO)cc1
InChIKey: IKGRNTUENROFIR-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 641.08, ALogP 1.83, HBA 10, HBD 4, PSA 189.67, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)NC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: UVQSMXDFHINCNW-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.62, ALogP 2.71, HBA 9, HBD 4, PSA 164.76, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
InChIKey: BKOIRYNJVRCWLG-LPBLVHEISA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM109
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.22, ALogP -0.46, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): O=C([C@@H]1CCN1)N1CCC[C@H]1B(O)O
InChIKey: STCIIFSJXHCDHP-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 198.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CCCC[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YWBMBNWMPHGPGP-FMGDTIEOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.67, ALogP 2.26, HBA 7, HBD 4, PSA 104.89, QED 0.24
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CC(OC(=O)/C=C\c2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O
InChIKey: YDDUMTOHNYZQPO-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): NCc1cccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)c1
InChIKey: AXQGFDVBQSTUJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.38, ALogP 1.81, HBA 4, HBD 2, PSA 92.86, QED 0.84
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: FSRCMOQVSVRBJH-ACCUITESSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.64, ALogP 1.4, HBA 7, HBD 5, PSA 213.27, QED 0.12
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O
InChIKey: ZJTFWBVAFXIMFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 329.31, ALogP 1.67, HBA 4, HBD 3, PSA 115.14, QED 0.72
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: AIRWUUDFTYLFDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 3.72, HBA 3, HBD 2, PSA 94.91, QED 0.66
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)C(=O)OCC)C1=O
InChIKey: OLNMJKKOIYGUDB-LRSLUSHPSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 516.64, ALogP 1.31, HBA 6, HBD 3, PSA 147.9, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: GZSMHJAFZVYLOV-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 624.64, ALogP 4.89, HBA 9, HBD 3, PSA 131.26, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)c(F)c3)n2)cc1
InChIKey: WHTFIFFVTHLNDG-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 576.63, ALogP 4.27, HBA 8, HBD 3, PSA 122.03, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)CNc2cnccn2)C(=O)NO)cc1
InChIKey: IKWLLNQMEPQLNN-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.57, ALogP 0.51, HBA 11, HBD 4, PSA 181.31, QED 0.18
Compound (SMILES): CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1CCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: IOKZNQCBUHZHIE-SQTGWKPBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.5, ALogP 3.72, HBA 6, HBD 3, PSA 108.47, QED 0.44
Compound (SMILES): CCOc1cc2nc(CS(C)(=O)=O)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: GBJOKPOQOZABAK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.38, ALogP 4.48, HBA 7, HBD 1, PSA 90.41, QED 0.51
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1
InChIKey: PQKNFAWAMLXULV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.52, ALogP 4.72, HBA 5, HBD 1, PSA 58.97, QED 0.42
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIKey: OZJBTWVMOLMZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.52, ALogP 4.61, HBA 5, HBD 1, PSA 58.97, QED 0.43
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: INBTVCOPSDFUHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.52, ALogP 4.88, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): Cc1c(NC(=O)CN(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: BZJQWZIPYSIFCK-CQSZACIVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.45, ALogP 3.17, HBA 6, HBD 2, PSA 87.47, QED 0.68
Compound (SMILES): CCCCCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: NXSAKCUWPFKBKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.44, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc(N[C@H](C)c4ccccc4)oc(=O)c3c2C)cc1
InChIKey: JIKNMJSADNYLOE-MRXNPFEDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.53, ALogP 4.48, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): Cc1c(N(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: MMIIFAUWTYKIQS-CYBMUJFWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.4, ALogP 3.74, HBA 5, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: FNRFRMQWGSYIMM-OYKWTTPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 803.32, ALogP 2.83, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC(CCO)C(=O)[O-])O1.[Na+]
InChIKey: YOTNNAYDAIWASY-WPKFVGICSA-M
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 570.65, ALogP 2.94, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): N=C(N)NCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: DFUWGSNPQCIULM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 320.35, ALogP 0.02, HBA 4, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): N=C(N)NCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: KFXGRPNAWHPXMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 0.41, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): N=C(N)NCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: VPOMUJIKJROXPC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.4, ALogP 0.8, HBA 4, HBD 4, PSA 128.74, QED 0.3
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(C(C)C)c1)NC(C)=O
InChIKey: ASONNPNGTUIILG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.6, ALogP 3.61, HBA 5, HBD 4, PSA 153.11, QED 0.24
Compound (SMILES): CC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: QMDVYSZKHYCAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.59, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): CCOc1cc2nc(CN3CCOCC3)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: RZZPEHGBVPTSCH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.4, ALogP 4.77, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): CCOc1cc2nc(CN(CC)CC)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: RSTWUIHALZZEJE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.42, ALogP 5.78, HBA 6, HBD 1, PSA 59.51, QED 0.4
Compound (SMILES): CCOc1cc2nc(CCl)nc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: JBGSSONQFRUHCJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.74, ALogP 5.67, HBA 5, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: MWFFIRCXGDGFQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 200.22, ALogP -0.57, HBA 3, HBD 2, PSA 103.25, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)C2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC12
InChIKey: WOSUREDDZAHDRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.22, ALogP -0.97, HBA 13, HBD 7, PSA 269.9, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CC/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CPUIPNCNLMSMQG-DELOSVPCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.66, ALogP 2.03, HBA 7, HBD 4, PSA 104.89, QED 0.26
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: ZLHYQWZCXWQCMC-OWOJBTEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.39, ALogP 2.22, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CCc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: KDAMWRLZXYGXSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.41, ALogP 1.84, HBA 3, HBD 3, PSA 107.48, QED 0.54
Compound (SMILES): N=C(N)c1ccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: VRDDPLTXVVJYHN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.37, ALogP 1.45, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CTDFBRMMEMHBEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 214.25, ALogP -0.31, HBA 3, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: QMUBQBSQTFTUFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 291.33, ALogP 0.66, HBA 4, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC2CCOC2=O)O1
InChIKey: XAXUUHRSYQHGOZ-FXCZEWEHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 552.64, ALogP 3.42, HBA 8, HBD 1, PSA 99.13, QED 0.53