lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: VLUXRHRHCFJTLC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 371.87, ALogP 3.68, HBA 3, HBD 2, PSA 66.89, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: IULOSGUWEJIXAA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 405.89, ALogP 4.08, HBA 3, HBD 2, PSA 66.89, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: XWCXPGGKTKSHBS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 451.88, ALogP 5.04, HBA 3, HBD 2, PSA 66.89, QED 0.58
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(Br)cc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: ZHFIILFNLGRLPW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 462.78, ALogP 4.78, HBA 3, HBD 2, PSA 66.89, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GZHDTPNNJPPQMX-HNQOAHQDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by fluorescence plate reader analysis in presence of FPP
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1030.41
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@H](CS)NC(=O)CCCCCNC(=O)c2cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c2)cc1)C(=O)O
InChIKey: YLVIBNVACAFFOX-XDSPJLLDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by fluorescence plate reader analysis in presence of FPP
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 923.26, ALogP 1.35, HBA 16, HBD 12, PSA 320.44, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: AOHAOGINVKWHLM-ACYVAXHUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 3648.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: NMIGLUFGYBLMJG-FFYSAJPISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 4254.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BREWBEQDDWKTFA-WSFOUUQFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2040.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HPABGTZYOVNGSA-BDFUFTDWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 3634.32
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: HFRQXCHDKWDRKU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human thrombin R97A mutant expressed in BHK cells using S2238 as substrate after overnight incubation at 25 degC
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 826.78, ALogP 7.13, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: RISAYAIULSTJJW-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 812.75, ALogP 6.74, HBA 17, HBD 1, PSA 228.07, QED 0.06
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: CWMXHCYBMZHUFV-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 840.81, ALogP 7.52, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC(C)C)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: COTUTRRVGCMINC-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 854.84, ALogP 7.91, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): C=CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: KJFNKLVLEPYVKB-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 838.79, ALogP 7.3, HBA 17, HBD 1, PSA 228.07, QED 0.04
Compound (SMILES): CCOC(=O)c1c(COc2cc3c(C(=O)O)c(C)oc3cc2OC)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: YLDKUANDEZWWKP-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 798.73, ALogP 6.65, HBA 16, HBD 2, PSA 239.07, QED 0.08
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OCc7oc8cc(OC)c(OS(=O)(=O)[O-])cc8c7C(=O)OCC)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: XKLQGZXYDYVQSK-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 1075.02
Compound (SMILES): CCN(c1ccc(OC)cc1)c1nc(N)nc2[nH]c3ccccc3c12
InChIKey: NOOJSKFTZMLHMC-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta-3 tubulin (unknown origin) transfected in human HeLa cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 333.4, ALogP 3.86, HBA 5, HBD 2, PSA 80.06, QED 0.59
Compound (SMILES): CCOc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIKey: QMKGFBTVQQZEJM-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta-3 tubulin (unknown origin) transfected in human HeLa cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 333.4, ALogP 3.86, HBA 5, HBD 2, PSA 80.06, QED 0.59
Compound (SMILES): COc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIKey: LXPCMMVNRMVBIT-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta-3 tubulin (unknown origin) transfected in human HeLa cells assessed as growth inhibition after 48 hrs by SRB assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 319.37, ALogP 3.47, HBA 5, HBD 2, PSA 80.06, QED 0.6
Compound (SMILES): O=C1OCc2ccccc21
InChIKey: WNZQDUSMALZDQF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 134.13, ALogP 1.36, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(Cl)cc3)cc21
InChIKey: ULOJVVIOJCXXON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 274.7, ALogP 3.59, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(Br)cc3)cc21
InChIKey: XXTYBTQIYMKJEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.15, ALogP 3.7, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(F)cc3)cc21
InChIKey: AUVIKVDVNRIODX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 258.25, ALogP 3.08, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: HSTJKFDGUZMVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine as substrate by Cheng and Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.25, ALogP 3.95, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: ZOUTXIIJDDJYDB-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.93, ALogP 2.61, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIKey: KZJPBYOFBQXPKM-SFHVURJKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.48, ALogP 2.1, HBA 6, HBD 3, PSA 91.26, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: QUWFBAJQLUHXBF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.97, ALogP 3.15, HBA 6, HBD 3, PSA 91.26, QED 0.57
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@@H](O)C1
InChIKey: JDTCZRQCZFSKET-RTWAWAEBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503, ALogP 2.46, HBA 7, HBD 3, PSA 102.7, QED 0.56
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: QRISUYWARARGGC-GGAORHGYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.07, ALogP 3.03, HBA 7, HBD 2, PSA 85.71, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: QUWJHBYTQZGSSF-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux electrophysiology method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.99, ALogP 2.9, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: XWVFBOZRYAJUFX-OALUTQOASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.44, ALogP 3.12, HBA 7, HBD 3, PSA 102.7, QED 0.52
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: JDTCZRQCZFSKET-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Antagonist activity at rat CCR1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503, ALogP 2.46, HBA 7, HBD 3, PSA 102.7, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1CCN(C(=O)c2ccc(O)cc2OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)C1
InChIKey: DXKZFWGECAGFGG-GMAHTHKFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.05, ALogP 2.61, HBA 7, HBD 3, PSA 111.57, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1
InChIKey: DIEQQIKEZQRHHN-QFIPXVFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.02, ALogP 3.88, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)CC1
InChIKey: XVTZPWHNTXWCMM-QFIPXVFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.02, ALogP 2.85, HBA 7, HBD 3, PSA 102.7, QED 0.54
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: KUTOCKQHRCPVRP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 6.2, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccn2)s1)c1ccco1
InChIKey: RHHZLCANIMVIGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1)c1ccco1
InChIKey: AEYQFNIOBKLRKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccco1
InChIKey: KSEMQTMYQFMLHK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1
InChIKey: JYWRUTSZHRUZDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: BDBLPSCDXAOZCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.55, ALogP 5.53, HBA 8, HBD 2, PSA 106.93, QED 0.38
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: SKIHJYAJHQMTPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.79, HBA 8, HBD 2, PSA 106.93, QED 0.34
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DDDMPSVRAPVZGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.46, ALogP 3.16, HBA 9, HBD 2, PSA 123.06, QED 0.52
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)[nH]c(=O)c2c1C
InChIKey: LSVXWXUOGPINSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 5.24, HBA 7, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)[nH]2)s1)c1ccco1
InChIKey: WFYZHPLUVYGAJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.45, ALogP 4.56, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccn3)s2)cc1
InChIKey: HWAUTVYDPTUGOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3cccnc3)s2)cc1
InChIKey: OGFOEXOGICQACP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: PMVWRANITNYUHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 475.53, ALogP 3.14, HBA 10, HBD 2, PSA 136.22, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: AOXGNJOJNWIKAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 431.53, ALogP 3.87, HBA 8, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: NMBGIAJFOLFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.5, ALogP 3.56, HBA 8, HBD 2, PSA 109.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: HMKDJAMSYYNNBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.61, ALogP 5.94, HBA 8, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: SZQJVPMLURSEFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.61, ALogP 6.24, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: IOFHBCAHHWKXDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.58, ALogP 5.93, HBA 7, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: RJQNKCLRGAZXPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.2, HBA 8, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: SEVDLEUJLNRULN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.65, ALogP 6.5, HBA 7, HBD 2, PSA 93.79, QED 0.3
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](OC)C[C@H]3COC)ccc21
InChIKey: KPMJWBPFRVMQAJ-UONOGXRCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 410.49, ALogP 1.44, HBA 6, HBD 0, PSA 93.22, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: VYMYMLZCAIOYEX-UONOGXRCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 428.48, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.44
Compound (SMILES): COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: VYMYMLZCAIOYEX-KBPBESRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 428.48, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.44
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](C(F)(F)F)C[C@H]3COC)ccc21
InChIKey: VOTKMSDBNDPLLK-OLZOCXBDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 448.46, ALogP 2.6, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@@H](C(F)(F)F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: NNAOWWXACDVSSQ-OLZOCXBDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 466.45, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.33
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](C(F)(F)F)C[C@H]3COC)ccc21
InChIKey: VOTKMSDBNDPLLK-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.46, ALogP 2.6, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: RNTJRFOJSZEGIR-BDAKNGLRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.35, ALogP 0.57, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](F)C[C@H]3COC)ccc21
InChIKey: LENVLTQYSOQOPN-OLZOCXBDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): COC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: RNTJRFOJSZEGIR-IUCAKERBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.35, ALogP 0.57, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](F)C[C@H]3COC)ccc21
InChIKey: LENVLTQYSOQOPN-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(I)cc3)cc21
InChIKey: KNNKTWLGFNXIJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.15, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: RDODSBGONPVBMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 254.28, ALogP 3.24, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1OCc2ccc(OCc3cccc(Br)c3)cc21
InChIKey: IVUPJRALAPQWIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.15, ALogP 3.7, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCCc3ccccc3)cc21
InChIKey: IRLJECRDQFRUJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 254.28, ALogP 2.98, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C1OCc2ccc(OCCc3ccc(Cl)cc3)cc21
InChIKey: QSMNFRCMRXZEHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.73, ALogP 3.63, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1OCc2ccc(OCCc3ccc(F)cc3)cc21
InChIKey: MMTSOZWLJGZKKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 272.27, ALogP 3.12, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1ccc(CCOc2ccc3c(c2)C(=O)OC3)cc1
InChIKey: UGHDPWVZSDECGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 268.31, ALogP 3.29, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1OCc2ccc(OCCCc3ccccc3)cc21
InChIKey: CTNLLIXBFZIPOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human recombinant monoamine oxidase-A using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.31, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccccc3)cc21
InChIKey: QQQQOPPXGVYRQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.28, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(Cl)cc3)cc21
InChIKey: QNBVPRCNWPHIKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.73, ALogP 3.47, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(Br)cc3)cc21
InChIKey: QAKFKHAESSXGMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.18, ALogP 3.58, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C1OCc2ccc(OCCOc3ccc(F)cc3)cc21
InChIKey: XDRQPYCLDMROHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.27, ALogP 2.95, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): O=C1OCc2ccc(OCC3CCCCC3)cc21
InChIKey: MPTPNCCNHBIBOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 246.31, ALogP 3.32, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: OXBHNTRYFLKEBQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.37, ALogP 2.86, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): C=CCn1sc2ccccc2c1=O
InChIKey: BUQJUCVPPUJQBJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 191.25, ALogP 2.25, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: FRCSGPIZMKPBKK-NRFANRHFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.01, ALogP 2.12, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIKey: MVACDKPCOURBQW-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487, ALogP 3.45, HBA 6, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: SXFCZOCWXLILSQ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.96, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2
InChIKey: AHAIJYTWSYJSSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 467.44, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): COC[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: FBPQWCPXJYSLDT-QMMMGPOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.34, ALogP 0.87, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC(F)(F)C[C@H]3COC)ccc21
InChIKey: YGAZOKVINIORNI-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.45, ALogP 2.06, HBA 5, HBD 0, PSA 83.99, QED 0.64