lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCCCCc3ccccc3)c2)n1
InChIKey: TWJNUWOTNRBUSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.45, ALogP 5.19, HBA 2, HBD 0, PSA 22.12, QED 0.45
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)c3cccc(I)c3)c2)n1
InChIKey: WHDVYPZXLIVZEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.25, ALogP 4.61, HBA 3, HBD 0, PSA 39.19, QED 0.25
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3ccccc3)c2)n1
InChIKey: VHWNDWXFKXVZJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1cccc(COc2cccc(C#Cc3cccc(C)n3)c2)c1
InChIKey: YGMOJLPJVYIQQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.4, ALogP 4.38, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCCc3ccccc3)c2)n1
InChIKey: MFEWPIJTPWUPGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.4, ALogP 4.41, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCCCNC(=O)OCCCCCCCCO
InChIKey: JUSFQEVYJNAGHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.36, ALogP 2.85, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Br)c2c1
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.23, ALogP 4.14, HBA 2, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: RTPDDFLFZXREMW-BQYQJAHWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 3, PSA 87.68, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Br)c2c1
InChIKey: QHYGSRQJBXWIGI-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.25, ALogP 5.06, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(c3ccccc3)=NCC4)ccc2c1
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.54, ALogP 5.79, HBA 2, HBD 2, PSA 62.23, QED 0.32
Compound (SMILES): COc1cccc(C(=O)Oc2cccc(C#Cc3cccc(C)n3)c2)c1
InChIKey: QSGJAAHHFMNOFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.38, ALogP 4.02, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): COc1cccc(-c2cccc(C#Cc3cccc(C)n3)c2)c1
InChIKey: BTANQBCKRWEXAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.37, ALogP 4.47, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3ccco3)c2)n1
InChIKey: KUHGYFHKEMPQFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 259.31, ALogP 4.05, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: DBALQCXJSKOKLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to human estrogen receptor alpha
Measurement: IC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.65, ALogP 5.48, HBA 5, HBD 1, PSA 39.18, QED 0.49
Compound (SMILES): COC(=O)COc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: GYSKMEGWMIGQCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.31, ALogP 2.34, HBA 4, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): C=CCOc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: YAKUQDRATLIPEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 249.31, ALogP 3.35, HBA 2, HBD 0, PSA 22.12, QED 0.61
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: CZRSUKWCMUIVJO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 379.47, ALogP 4.93, HBA 4, HBD 3, PSA 87.68, QED 0.34
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: WNKRABSIBSPIHJ-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 560.53, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CCCCNC(=O)OCCOC(=O)NCCCC
InChIKey: ZVJJOVFNHJWWHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 260.33, ALogP 2.04, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Br)c2c1
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.27, ALogP 5.16, HBA 1, HBD 2, PSA 49.87, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Br)c2c1
InChIKey: GTKRLIZEWRYTIQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 353.26, ALogP 4.67, HBA 1, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3cccs3)c2)n1
InChIKey: QRABPNWWGPGWOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3ccccc3)c2)n1
InChIKey: NYCKBHBDURYRAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.34, ALogP 3.85, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CC1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: BRZMIZNCFORRIR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.51, ALogP 4.94, HBA 2, HBD 2, PSA 53.11, QED 0.51
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCC3CC3)c2)n1
InChIKey: YGJBRYOJHQCCRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.34, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): Cc1cccc(C#Cc2cccc(N)c2)n1
InChIKey: FGJHYEVFDNXSSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 208.26, ALogP 2.37, HBA 2, HBD 1, PSA 38.91, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 3, PSA 87.68, QED 0.35
Compound (SMILES): CCCCNC(=O)OCCCCCOC(=O)NCCCC
InChIKey: KPRNYCNRYOORES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.42, ALogP 3.21, HBA 4, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): CCCCNC(=O)OCCCCCCCCOC(=O)NCCCC
InChIKey: OHCUGEXUDAEKQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.5, ALogP 4.38, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): CC(C)Oc1cccc(C2CC2c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.46, ALogP 5.18, HBA 2, HBD 2, PSA 59.1, QED 0.49
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)c3ccco3)c2)n1
InChIKey: GJUUHTXRWHKGEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 303.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.33, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 338.41, ALogP 5.55, HBA 2, HBD 2, PSA 63.01, QED 0.29
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C(C)(C)C
InChIKey: MYVWVEULEWPQGP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.59, ALogP 5.97, HBA 2, HBD 2, PSA 53.11, QED 0.41
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)Cc3ccccc3)c2)n1
InChIKey: RJINFAHMSRSECM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 327.38, ALogP 3.94, HBA 3, HBD 0, PSA 39.19, QED 0.42
Compound (SMILES): COc1cccc(-c2cncc(C#Cc3cccc(C)n3)c2)c1
InChIKey: UCJVHDBLAZGZRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.36, ALogP 3.86, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): CN(N)c1ccc(S(N)(=O)=O)cc1
InChIKey: XGAFGUJHKUYKIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.25, ALogP -0.36, HBA 4, HBD 2, PSA 89.42, QED 0.5
Compound (SMILES): COC(=O)c1cccc(C#Cc2cccc(C)n2)c1
InChIKey: UXRFBUXYBCRLTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 251.28, ALogP 2.58, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): CC(=O)c1cccc(C#Cc2cccc(C)n2)c1
InChIKey: OBDODVKFROBXDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 235.29, ALogP 2.99, HBA 2, HBD 0, PSA 29.96, QED 0.56
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCOC(=O)NCCCC
InChIKey: KASTZKCQMNBGMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.55, ALogP 5.16, HBA 4, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CC(C)C1=NCCc2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc21
InChIKey: YNSGCLWGJIGXJS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCOC(=O)NCCCC
InChIKey: PPAXTRUEIXSJIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.6, ALogP 5.94, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: CATLUVQPBGZMNF-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 558.54, ALogP 5.21, HBA 4, HBD 1, PSA 47.02, QED 0.5
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)CCc3ccccc3)c2)n1
InChIKey: AMDKVLILRAXWHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.41, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)CCCc3ccccc3)c2)n1
InChIKey: LNJBGOKLCBSIQI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 355.44, ALogP 4.72, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): O=C(O)CCCCC(=O)C(=O)O
InChIKey: HABHUTWTLGRDDU-UHFFFAOYSA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP25
Assay: Reversible inhibition of recombinant N-terminal His-6 tagged Mycobacterium tuberculosis dihydrodipicolinate synthase using (S)-ASA as substrate preincubated for 5 mins followed by substrate addition measured over 10 mins by spectrophotometric analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 174.15, ALogP 0.29, HBA 3, HBD 2, PSA 91.67, QED 0.45
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35240
Assay: Inhibition of ASIC3 in rat DRG neurons
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: PAKKKIKZKRULST-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.47, ALogP 4.77, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CCC1CC1
InChIKey: GYMSXLBOYPSJRT-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.5, ALogP 5.16, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): Cc1cccc(C#Cc2cccc([N+](=O)[O-])c2)n1
InChIKey: PGFOPILFCBXMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 238.25, ALogP 2.7, HBA 3, HBD 0, PSA 56.03, QED 0.44
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCCCOC(=O)NCCCC
InChIKey: ACSIUQUEBMBISB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.66, ALogP 6.72, HBA 4, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): Cc1cccc(C#Cc2cccc(OC(=O)CCCBr)c2)n1
InChIKey: QBVSVSIFNUPWGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.24, ALogP 3.87, HBA 3, HBD 0, PSA 39.19, QED 0.36
Compound (SMILES): Cc1cccc(C#Cc2cccc(OS(C)(=O)=O)c2)n1
InChIKey: ZGVHKTKATNCXFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.34, ALogP 2.13, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCCCCCOC(=O)NCCCC
InChIKey: YXJWZYKOAVFJGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.71, ALogP 7.5, HBA 4, HBD 2, PSA 76.66, QED 0.16
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: YWICPAXCVQQOLK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.44, ALogP 5.65, HBA 2, HBD 2, PSA 63.01, QED 0.37
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3ccco3)c2)n1
InChIKey: XVENSPSNGKQDSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 260.3, ALogP 3.44, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3cccs3)c2)n1
InChIKey: QWDIWISACFHQBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SNBRGUXPTBDQMP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.06, ALogP 8.5, HBA 3, HBD 1, PSA 38.33, QED 0.23
Compound (SMILES): C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: MAHXPPTYZZUPIK-SALYICCVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: CZCMZYYRRYEIHW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.9, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O
InChIKey: NITORXWTOQDAKV-XDWAVFMPSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.68, ALogP -2.02, HBA 9, HBD 7, PSA 203.03, QED 0.19
Compound (SMILES): OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)(C(F)(F)F)C(F)(F)F
InChIKey: AJGJMWUDDSWHOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.92, ALogP 8.02, HBA 4, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: DOFJFNAZXDVIHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 546.11, ALogP 8.26, HBA 4, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CC/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: JHCKCVANBRYNHF-AVIWDUSBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: SXTGIQPZHCJWLD-XMWHSCMZSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1020.24
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XGDDIYHUJYWFFZ-NBPZMBJASA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 889, ALogP -4.42, HBA 15, HBD 13, PSA 347.94, QED 0.08
Compound (SMILES): N#Cc1cccc(-c2cnn(-c3ccccn3)c2)c1
InChIKey: WCEMBGUJGXXYCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCO
InChIKey: GYZMRIFSMYWNKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.42, ALogP 3.63, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCO
InChIKey: YBPIEJSYOSIOIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.47, ALogP 4.41, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: MRBWBFJXHIUJNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.92, ALogP 7.31, HBA 4, HBD 1, PSA 42.35, QED 0.32
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TWQUOUJLNRGSRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.43, ALogP 6.06, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WYTFAQBIDABWBM-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: KWPCKPAAXWLVFU-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.56, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CC(C)C1=NCCc2ccc([C@@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-WCSIJFPASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CC1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: AVHXUWPFOZVLBX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 251.08, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1cc(O)c(Cc2ccc(O)cc2)c(CCc2cccc(O)c2)c1Cc1ccc(O)cc1
InChIKey: DSCBUYFNNVREGM-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.54, ALogP 5.48, HBA 5, HBD 4, PSA 90.15, QED 0.28
Compound (SMILES): C[C@@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: GDRGKWCVUFTHBE-KXRFAQBZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 392.21, ALogP 2.66, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1(C2CC2)CCCC1
InChIKey: KOFUHFHSEDMKPW-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Ki for human Neurokinin 2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 6.08, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCCCO
InChIKey: AMUFQQQYBWMZNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.53, ALogP 5.19, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: CYHPFZLFUXOCJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.41, ALogP 5.32, HBA 6, HBD 1, PSA 68, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIKey: YIAUQEMHLVUETN-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 542.68, ALogP 3.73, HBA 7, HBD 3, PSA 125.56, QED 0.25
Compound (SMILES): CCCCNC(=O)OCCCCCCCCCCCCCCCCO
InChIKey: NEYYKHKOTOKFFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant for acetylcholinesterase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.58, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
InChIKey: YRAFBVUQILDIDH-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.35, ALogP 4.29, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): OC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: JCCQFQOPADDTRS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.92, ALogP 6.41, HBA 5, HBD 2, PSA 62.58, QED 0.31
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1Cc1ccc(O)cc1
InChIKey: GSRRYHALFWAEMW-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 4.19, HBA 4, HBD 3, PSA 69.92, QED 0.62
Compound (SMILES): C[C@H](O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: GDRGKWCVUFTHBE-OSVHJGBVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 392.21, ALogP 2.66, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.59, ALogP 6.32, HBA 2, HBD 2, PSA 62.23, QED 0.38
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCCc3ccc(F)cc3)c2)n1
InChIKey: LGNDCWUDSBLBDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 331.39, ALogP 4.55, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: MYSOMHSTKVRJRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 454.47, ALogP 4.82, HBA 8, HBD 1, PSA 86.46, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(OCc2ccccc2)c1
InChIKey: NOUCOYNKCVTYDV-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.61, ALogP 4.34, HBA 6, HBD 3, PSA 100.65, QED 0.27
Compound (SMILES): Cc1cccc(C#Cc2cccc(OCc3cccc(I)c3)c2)n1
InChIKey: FZWYBEHKBQZHRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Concentration required for 50% growth inhibition of rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.27, ALogP 4.97, HBA 2, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): O=C(O)Cc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PNVFGVWWQZJNKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.94, ALogP 6.94, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): N#CC(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SXDFNJNZJPSKSR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.93, ALogP 6.27, HBA 5, HBD 1, PSA 66.14, QED 0.36
Compound (SMILES): COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2c1-c1ccc(O)cc1CC2
InChIKey: LCCDZCVHGDFKNQ-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.52, ALogP 6.27, HBA 6, HBD 4, PSA 99.38, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-FDYVXIQZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: VUGNSTAXWJUVEZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.87, ALogP 6.72, HBA 6, HBD 1, PSA 68, QED 0.28
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)ccc2c1
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 286.38, ALogP 4.39, HBA 1, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)ccc2c1
InChIKey: GIPNIHARXPQVHI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 3183 nM (pChEMBL 5.5)
Descriptors: MW 274.37, ALogP 3.91, HBA 1, HBD 2, PSA 49.87, QED 0.55
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccccc2)c1
InChIKey: LGHCNFZLEQZRMA-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.63, ALogP 4.37, HBA 6, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): COc1cc(O)c(-c2c(O)cc3c(c2OC)-c2ccc(O)cc2CC3)c2c1-c1ccc(O)cc1CC2
InChIKey: SRKMCQJMXFPIDU-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.53, ALogP 5.72, HBA 6, HBD 4, PSA 99.38, QED 0.3
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): c1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1
InChIKey: BWBMBCPGRIOUNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.38, ALogP 3.81, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CC(NC(=O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)c1cccnc1
InChIKey: RWAVNCKUPAIIMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.07, ALogP 8.2, HBA 4, HBD 1, PSA 51.22, QED 0.22
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F
InChIKey: JDLIQIUDELHLFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.36, ALogP 4.09, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: ONFDZOUFCUXZFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.91, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): C=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: KIBSDAKEXRNNSH-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.57, ALogP 3.36, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2ccc3cc(O)ccc3c12
InChIKey: CNLFNDMTGHNGIV-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 478.5, ALogP 6.81, HBA 6, HBD 4, PSA 99.38, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: VIPGFEANJITEBQ-PLYLYKGUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 576.15, ALogP 2.83, HBA 7, HBD 2, PSA 95.39, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-PNDWBDRGSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(C)=O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: FVSSPXRBGMBSJS-IEJQXLEPSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 651.81, ALogP 0.22, HBA 9, HBD 6, PSA 199.87, QED 0.2
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIKey: APMPCPAXNMGHPX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 466.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.16, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C(CN1CCCC1)c1cccc(O)c1
InChIKey: NJNMSBQJBJTUPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 406.45, ALogP 4.25, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1
InChIKey: YQMMWNSOEMZESN-PBBNMVCDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 543.69, ALogP 5.53, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CCc1nc2c(n1C(C1CC1)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: AUECLXXBKDPVTQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.36, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CCCC(CCC)n1cnc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: VLEFUXVLXOCQJD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.33, ALogP 5.51, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1c(C)cc(C)cc1C
InChIKey: PZNZMDLBNBWBQZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.56, ALogP 4.51, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): CCc1nc2c(n1C(CC)C1CC1)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIKey: KIWPVSULSDESLB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.93, ALogP 4.65, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): COc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: HNRKCZXMZVWGKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 420.48, ALogP 4.55, HBA 3, HBD 0, PSA 32.78, QED 0.66