lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C)cc12
InChIKey: DDHXSHRUWMYUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.49, ALogP 3.45, HBA 5, HBD 1, PSA 68.4, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)cc12
InChIKey: VYMLJPCBWASBSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.54, ALogP 3.69, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)n2nc(C)cc12
InChIKey: ZHHCPRULJVHILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.44, ALogP 2.92, HBA 5, HBD 1, PSA 68.4, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCC(C)CC2)c(=O)n2nc(C)cc12
InChIKey: RIKFEZIZTBXQAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.4, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(CC)cc12
InChIKey: RCICCLVZETTYAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.49, ALogP 3.31, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(CC)cc12
InChIKey: FDWXWGMBMDDQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.51, ALogP 3.7, HBA 5, HBD 1, PSA 68.4, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(CC)cc12
InChIKey: DVFWRDGEWDQGNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 410.56, ALogP 3.95, HBA 5, HBD 1, PSA 68.4, QED 0.7
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: DEHLXCFASOTFAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 386.54, ALogP 4.05, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: MWWIATPRPDJBIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.57, ALogP 4.44, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: YUHLXGUDTIIRKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.62, ALogP 4.68, HBA 5, HBD 1, PSA 68.4, QED 0.67
Compound (SMILES): CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor-10a (unknown origin)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: REUQDXNRIHMJKE-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.55, ALogP 5.25, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1
InChIKey: KOIGSPGBVAOKRC-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: GTRSBOPVOQICBF-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: LUYWAGVRXKSNLL-DEOSSOPVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 5.96, HBA 4, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: DDRVJAFCXMDEJM-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QVSGVZXBAFKBMA-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.64, ALogP 3.35, HBA 6, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAECRZKMCOYFJV-RQJUBWCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of 6xHis-tagged Src catalytic domain (unknown origin) expressed in Escherichia coli using AEEEIYGEFEAKKKK as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by fluorescence intensity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1712.02
Compound (SMILES): CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: CRSDIJKYSOUKQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AVLZXGPNSNUAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 594.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 441.49, ALogP 1.69, HBA 7, HBD 3, PSA 158.8, QED 0.39
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JDIGFAGHWNBGPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 489.97, ALogP 2.73, HBA 7, HBD 3, PSA 158.8, QED 0.35
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDJOCTZRWDYNJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 524.41, ALogP 3.38, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DGPLKIFFYFAJEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.96, ALogP 2.87, HBA 7, HBD 3, PSA 158.8, QED 0.34
Compound (SMILES): CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DLDDCGAZVYQHHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 499.57, ALogP 2.47, HBA 8, HBD 3, PSA 168.03, QED 0.31
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OC3CC(F)(F)C3(F)F)CC2)nc1
InChIKey: XIRILMVYBXFZOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.4, ALogP 2.62, HBA 8, HBD 0, PSA 104.47, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)OC2CC(F)(F)C2(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: DFBQZZNEWIABJW-FWJOYPJLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.42, ALogP 3.01, HBA 8, HBD 0, PSA 104.47, QED 0.6
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.37, ALogP 2.14, HBA 8, HBD 0, PSA 104.47, QED 0.72
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1
InChIKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)CC2)no1
InChIKey: TVBGGIHNBOONNF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.45, ALogP 2.16, HBA 10, HBD 0, PSA 117.09, QED 0.6
Compound (SMILES): CC(C)c1nc(N2C3CCC2CN(c2ncc(OCc4ccncc4C#N)cn2)C3)no1
InChIKey: XWHMJALQCFBYAY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.49, ALogP 2.69, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
InChIKey: VQQSHXDVKOUEBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.43, ALogP 3.93, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Cl)cc2c(=O)s1
InChIKey: RKCCGKZSUPERQC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccc(Br)cc2c(=O)s1
InChIKey: CHIDPRFFMYMGQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.3, ALogP 4.38, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1
InChIKey: FWNYCNZFSIUYOA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccsc2c(=O)s1
InChIKey: PTIAQKMBSAVDRM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1sc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1C
InChIKey: MTHSIXCBKRNQNR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.49, ALogP 4.3, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: MCRDXGMMTOOMMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.27, ALogP 4.53, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1
InChIKey: LFCHBFYVTBLJSK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.37, ALogP 3.37, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1Br)Nc1nc2ccccc2c(=O)s1
InChIKey: DYLRLQKNGUWTPT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.27, ALogP 3.99, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: CIQHHSCFGBYAIB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.8, ALogP 3.33, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: GKNGOLCROAILJV-MDZDMXLPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: JLBHAAHMHBHDFS-CMDGGOBGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.81, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LPEUVWWGKXQKNC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.37, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: SHLPQUHKONZOAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: HNPMZWFOPYYMAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: PASYOYBOSIYDEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.39, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(/C=C/CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LBUAUZQZSWNSDK-FNORWQNLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): O=C(C/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: VFVRYMSPQLJZMY-GQCTYLIASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.83, ALogP 4.35, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: ZKUGUZINKMZKQP-ONEGZZNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.28, ALogP 5.01, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO/dhfr- cells assessed as inhibition of orexin B-induced intracellular Ca2+ mobilization preincubated for 25 mins followed by orexin B addition by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FDCKDXZISZRERO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at human RAR-alpha transfected in human HeLa cells co-transfected with RARE-CAT reporter gene assessed as inhibition of ATRA-induced CAT expression measured after 24 hrs by transactivation competition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(F)cc12
InChIKey: CRWCYVOHVXAEMF-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.62, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1
InChIKey: YPWQFVMQCFSLCP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Cl)ccc12
InChIKey: NERXNBIHCGOYFQ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Br)ccc12
InChIKey: INQYLMGAPQGWDT-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Cl)cccc12
InChIKey: GVEVKFYZSMHFEB-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c(Br)cccc12
InChIKey: KEZAZIKPPLGXGR-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cncc2ccccc12
InChIKey: YNGPRBCXHBASGU-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ncccc12
InChIKey: XSKKWTLPSOKUFE-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cnccc12
InChIKey: DSIXHJMXKMIOFX-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccncc12
InChIKey: HADDFSYWKHROFL-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc12
InChIKey: DTZGFBWXCPGCKM-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12
InChIKey: JUEILIJRHXPVKI-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1
InChIKey: DLKKIDNRLYBRGP-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 296.33, ALogP 1.41, HBA 3, HBD 2, PSA 88.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1ccc2ccccc2c1
InChIKey: GLMWHSHSMVDUQV-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1cccc2ccccc12
InChIKey: VRVJKJRGXAIUNH-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.38, ALogP 1.85, HBA 4, HBD 1, PSA 82.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccc2ccccc12
InChIKey: WVPYKTIDGGNPHQ-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.38, ALogP 2.01, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1cccc2ccccc12
InChIKey: GXTNNLMFNYTVNV-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)COc1ccc2ccccc2c1
InChIKey: CODCBQWQVMLWTN-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 0, PSA 53.33, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: HRIKQHHODIYSSE-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 343.41, ALogP 1.63, HBA 4, HBD 1, PSA 90.27, QED 0.91
Compound (SMILES): N#Cc1ccc(NCC(=O)NCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: FFDPUUZDAMRRCD-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.33, ALogP 0, HBA 6, HBD 2, PSA 121.91, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: UWBZSVXHRVYSEZ-JPVBRBBMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.42, ALogP 0.95, HBA 4, HBD 2, PSA 93.43, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O
InChIKey: JNHNUZDMIYRMDE-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 269.3, ALogP 1.16, HBA 3, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C#N)c2ccccc2n1
InChIKey: XTSOTMGJBJQAAZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O
InChIKey: QPYHHKIZAVGBJJ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)nc2ccccc12
InChIKey: KOXPKYHLIKMCPU-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c3ccccc3n2)cc1
InChIKey: ZOZXAKSTNNIXSO-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 3.15, HBA 5, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2
InChIKey: NSDWPMUKFKHERI-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.43, ALogP 2.36, HBA 4, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIKey: SFRHBBXTBPBKRA-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.34, ALogP 1.18, HBA 5, HBD 2, PSA 106.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Cl)c12
InChIKey: ALYYADQHQGUFHD-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(Cl)cc12
InChIKey: KPLYEVMFCDTZKW-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.79, ALogP 2.13, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OC(F)(F)F)cc12
InChIKey: VSNIZLIYSJARCU-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.34, ALogP 2.38, HBA 5, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YYYUBLPWJUJOSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of heat 45 degC-induced activity after 5 mins by FLIPR assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.51, ALogP 4.07, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 230.25, ALogP -0.53, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccccc1)NO
InChIKey: CWDYQHCEZVYJNX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.3, ALogP -0.35, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: FTQOZDRDOVWSBK-GFCCVEGCSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.36, ALogP 0.53, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
InChIKey: AQWIHDVVCANJLS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.31, ALogP -0.62, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
InChIKey: XYXRFODFDUOQKS-NSHDSACASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.37, ALogP 0.26, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccncc2)c1
InChIKey: MQMPXSFPENXIAB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.48, ALogP 4.85, HBA 3, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(C3=CCOCC3)[nH]2)cc1
InChIKey: GKDZPOYCEMCTRX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 5891 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.46, ALogP 4.42, HBA 3, HBD 1, PSA 60.97, QED 0.68