lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: XJYPAZFFTBQGGV-GXTWGEPZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.21
Compound (SMILES): COC[C@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O
InChIKey: XJYPAZFFTBQGGV-TZMCWYRMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 316.21
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O
InChIKey: LHZVBKDEYOIYGK-MRXNPFEDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant full length arginase I overexpressed in Escherichia coli BL21(DE3) assessed as inhibition of urea formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.2
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1
InChIKey: QHNXJRSEHMJHRM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prazosine from rat alpha1D adrenoceptor expressed in CHO cells after 20 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.88, QED 0.52
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccn(C)n4)cc23)CC1
InChIKey: RWIIDELOEVNLPK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 388.49, ALogP 4.98, HBA 4, HBD 0, PSA 25.99, QED 0.49
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C
InChIKey: NRCUPZIYVFPUPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.47, ALogP 3.91, HBA 6, HBD 1, PSA 74.5, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4F)cs3)CC2)c1C
InChIKey: MOGCJIDLSGDETB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 419.46, ALogP 4.05, HBA 6, HBD 1, PSA 74.5, QED 0.69
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)no2)CC1
InChIKey: MXWFJJNAIUCOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.4, ALogP 3.23, HBA 7, HBD 1, PSA 100.53, QED 0.57
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: BGKTYQGEJCHARP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2cc(-c3ccccc3)cs2)CC1
InChIKey: XUJFRHWWFVTGAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.5, ALogP 4.91, HBA 5, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): O=C(Nc1noc2ccccc12)C1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UZITZPFAHWLNAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 4.2, HBA 7, HBD 1, PSA 84.15, QED 0.55
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCC(c2nc(-c3ccccc3)cs2)CC1
InChIKey: YRZYEJJXFLWBJT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 404.5, ALogP 5.36, HBA 5, HBD 1, PSA 71.26, QED 0.5
Compound (SMILES): O=C(NCCNc1nc(-c2ccccc2)ns1)Nc1noc2ccccc12
InChIKey: OIWOZMKVXYPDAR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.58, HBA 7, HBD 3, PSA 104.97, QED 0.44
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: MQDPEPZXWZYTOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 4.09, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): O=C(Nc1noc2ccccc12)NC1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: SOVDYDGUERHVFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 4.14, HBA 7, HBD 2, PSA 96.18, QED 0.52
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CC2CC1CN2c1nc(-c2ccccc2)ns1
InChIKey: DRKWHSZFWNHTMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.48, ALogP 3.84, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)c1C
InChIKey: IRSXCYFNVQVBMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.47, ALogP 3.16, HBA 7, HBD 1, PSA 87.39, QED 0.75
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: ZYZILSQXANZBSQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 367.44, ALogP 2.35, HBA 7, HBD 1, PSA 87.14, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: UYWCZYFLJYOJPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)c1C
InChIKey: QGGOQXPZBBGUDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 383.48, ALogP 3.77, HBA 6, HBD 1, PSA 74.5, QED 0.75
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4F)ns3)CC2)c1C
InChIKey: QDFSSZYUROWNRX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.46, ALogP 3.3, HBA 7, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4F)cs3)CC2)c1C
InChIKey: HAPFWDBYHLYTNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 401.47, ALogP 3.91, HBA 6, HBD 1, PSA 74.5, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4cccc(F)c4)ns3)CC2)c1C
InChIKey: QMLLUAZXSVSLAW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.46, ALogP 3.3, HBA 7, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4cccc(F)c4)cs3)CC2)c1C
InChIKey: RFPROTRWFXNCDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.47, ALogP 3.91, HBA 6, HBD 1, PSA 74.5, QED 0.72
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)c1C
InChIKey: XELIXRCLLHUWIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.46, ALogP 3.3, HBA 7, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
InChIKey: FPWCECQCQIIXNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 357.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1C#Cc1cccc(OC)c1
InChIKey: ABJOHSLYSRTJAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.45, ALogP 3.56, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1CCc1cccc(OC)c1
InChIKey: IOONFKRLIIMOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 355.48, ALogP 3.95, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
InChIKey: GJRIGACGWLYZAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.45, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1-c1cccc(OC)c1
InChIKey: ZNOFYIUJRHQQNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 327.42, ALogP 3.83, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): CCN(C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)=CC21
InChIKey: SXINIBSRVLYPQQ-WGCIGRGNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 606.79, ALogP 1.34, HBA 9, HBD 4, PSA 192.37, QED 0.15
Compound (SMILES): COC(=O)CCC/C=C\C[C@@H]1[C@@H](c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)C[C@@H]1O
InChIKey: PCJUHHKLQQXTMC-RZSHSNOLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.54, ALogP 1.03, HBA 9, HBD 3, PSA 157.63, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc([C@@H]3[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]3O)nn2)cc1
InChIKey: SSXZVAUTSNINDY-DKIGCFPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) competition assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.52, ALogP 0.94, HBA 8, HBD 4, PSA 168.63, QED 0.32
Compound (SMILES): CCCCCCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: PKXZBMJKMYELTI-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.36, ALogP 2.56, HBA 3, HBD 4, PSA 138.12, QED 0.22
Compound (SMILES): CCCCCS(=O)(=O)CC(P(=O)(O)O)P(=O)(O)O
InChIKey: IOMAKMYJEOTXKE-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.23, ALogP 0.27, HBA 4, HBD 4, PSA 149.2, QED 0.37
Compound (SMILES): CCCCCCCC[S+](C)CC(P(=O)(O)O)P(=O)(O)O.F[B-](F)(F)F
InChIKey: IRTQYBAMIQXTII-UHFFFAOYSA-O
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.35, ALogP 2.28, HBA 2, HBD 4, PSA 115.06, QED 0.26
Compound (SMILES): CCCCCC(C)NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: SYGGSEFCGGPAOU-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 303.23, ALogP 1.23, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LTKNPCBWFPJZHN-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.23, ALogP 0.55, HBA 4, HBD 6, PSA 147.32, QED 0.25
Compound (SMILES): CCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MGLNOCWTGSDLAE-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 250.15, ALogP 0.42, HBA 3, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): CCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DDCQRTOSCAYZJJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 278.2, ALogP 1.2, HBA 3, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: AZDFJNOPFXRRSS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.23, ALogP 1.59, HBA 3, HBD 4, PSA 115.06, QED 0.4
Compound (SMILES): CCCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MICBGHWLWMYXPJ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.26, ALogP 1.98, HBA 3, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CCCCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: CGPFTXXMYYSRBQ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.28, ALogP 2.37, HBA 3, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCCCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HLYHZDQQZONDKK-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.31, ALogP 2.76, HBA 3, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): CCCCCCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: AQJPNYGQYMXWQP-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.34, ALogP 3.15, HBA 3, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): CCCCCCCCCCSCC(P(=O)(O)O)P(=O)(O)O
InChIKey: CVEAKFSSPKASQL-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.37, ALogP 3.54, HBA 3, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): CCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: LYAYZHXHERXZBO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.2, ALogP 0.22, HBA 3, HBD 4, PSA 138.12, QED 0.39
Compound (SMILES): CCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: QLKKAHMPXXNXEX-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.23, ALogP 0.61, HBA 3, HBD 4, PSA 138.12, QED 0.29
Compound (SMILES): CCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: WCHKELVQXQOOHC-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.26, ALogP 1, HBA 3, HBD 4, PSA 138.12, QED 0.28
Compound (SMILES): CCCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: MDPWPJTXUKMLPS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.28, ALogP 1.39, HBA 3, HBD 4, PSA 138.12, QED 0.27
Compound (SMILES): CCCCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: LWTUTMBAYHSCIU-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.31, ALogP 1.78, HBA 3, HBD 4, PSA 138.12, QED 0.25
Compound (SMILES): CCCCCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
InChIKey: CBZOIOFOTFWVNT-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.34, ALogP 2.17, HBA 3, HBD 4, PSA 138.12, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: WFFGLCACXZWRGE-BQYZZHICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: VSAACOMACMBQKJ-YWIYQGBMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 716.91, ALogP 3.37, HBA 8, HBD 5, PSA 222.24, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1
InChIKey: KVWGALLOHHTTDN-BQYZZHICSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccncc1
InChIKey: WSEGMLXUXUYHSE-BZNPCLEFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIKey: BKZCQNIBRSLTPD-MOAULALOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIKey: ZNZRKILWXAGJNN-QXYKVNGXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 639.82, ALogP 3.84, HBA 7, HBD 4, PSA 196.22, QED 0.09
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIKey: OHSBYEYHCODIHN-QNXMMZNOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 625.8, ALogP 3.65, HBA 7, HBD 3, PSA 183.09, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccccc1
InChIKey: WVFPLJBPXUCVGI-QLEUBDALSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 658.83, ALogP 4.45, HBA 6, HBD 3, PSA 170.2, QED 0.11
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ALBAKAPRKLPXLJ-BCGYLUKHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.61, ALogP -0.96, HBA 8, HBD 8, PSA 219.26, QED 0.06
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RADSFIULKQVXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 5193 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.66, ALogP 5.7, HBA 4, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: AVPFRTGZQWTMQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.62, ALogP 5.83, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XBHXMSNIVALXSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 451.08, ALogP 6.35, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: IODASILGVAPALW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 430.66, ALogP 5.84, HBA 3, HBD 0, PSA 40.62, QED 0.35
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)CCCC
InChIKey: MKNFIHDGVAQBEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.64, ALogP 5.44, HBA 3, HBD 0, PSA 40.62, QED 0.37
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccccc1
InChIKey: UXASMXNEGJRDTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.6, ALogP 6.07, HBA 2, HBD 0, PSA 23.55, QED 0.38
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1
InChIKey: SUVVWCXWXQTODK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.05, ALogP 6.73, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: ZEVLRRWOMZYXIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.65, ALogP 6.21, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1
InChIKey: QZJQFFWTQISVCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.62, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: OKEBKDNDKRWCCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 6741 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.82, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LGCCDZDUQFDBDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1773 nM (pChEMBL 5.75)
Descriptors: MW 428.99, ALogP 5.58, HBA 3, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: GRJVQDCAARFQCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.98, ALogP 5.72, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UCDUZZSIFKDOFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 6617 nM (pChEMBL 5.179999828338623)
Descriptors: MW 463.43, ALogP 6.24, HBA 3, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DGMHOJDWFLMYCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP production after 45 mins in presence of phosphodiesterase inhibitor RO20-1724
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 459.01, ALogP 5.59, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IMQWZYVHJQJIKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: HPEHCTLESOYBRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: MUONCBYMTARCNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.07, ALogP 6.71, HBA 3, HBD 0, PSA 40.62, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: QRSVPKVXMPRRCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.4, ALogP 6.62, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(Cl)cc2)cc1
InChIKey: MRLOMFVLKPVMAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.98, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: QZZGNGJACXGZKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP production after 45 mins in presence of phosphodiesterase inhibitor RO20-1724
Measurement: EC50 = 608.6 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: SWLJKGMUZJJJMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.56, ALogP 5.38, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DEHAAMLMSFLDOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.01, ALogP 5.89, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FKEFNETYRMRPCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP production after 45 mins in presence of phosphodiesterase inhibitor RO20-1724
Measurement: EC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.59, ALogP 5.25, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FJCFYPJSQWGLSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.59, ALogP 5.55, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: HPLNPAFSORALKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.59, ALogP 5.55, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: PYKDQCQBGBQOPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 3365 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.65, ALogP 6.36, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccccc2)c2ccc(C)cc2)cc1
InChIKey: YJWAFGIHWKDOSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.54, ALogP 5.62, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: JHLCXAWIXFCLOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.98, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(C)cc2)cc1
InChIKey: VKXJDFPRMZJEGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.56, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(CN[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: WRQSBFFSUHQVFI-YUNDZKQISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.5, ALogP 4.59, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccccc2)cc1
InChIKey: FBEIDYFIKKHICI-ZBSQZWCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 452.66, ALogP 5.69, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DHTVNYAYGCAZCX-KRPBIIQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP production after 45 mins in presence of phosphodiesterase inhibitor RO20-1724
Measurement: EC50 = 268.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.65, ALogP 5.83, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QVGAPTFMIRGGIO-KRPBIIQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 487.11, ALogP 6.35, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZMBWVAUSVZVSNH-YJJGEVPSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 482.69, ALogP 5.7, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RWNXFLWSKUKEHF-FQHCLVNXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.69, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1
InChIKey: WWJXKEKZWRGHMF-FQHCLVNXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 8224 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.69, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: NYTCDAKIUGPNMI-HWODOLSXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.75, ALogP 6.82, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1
InChIKey: KWDXOIZSYUMTSI-YJJGEVPSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.66, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
InChIKey: QDWGQASDBUMQEB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a-DEGR by spectrofluorometry
Measurement: Kd = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 771.79, ALogP 3.92, HBA 15, HBD 2, PSA 227.69, QED 0.13
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1CCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
InChIKey: KNARLTAMRGJYME-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a-DEGR by spectrofluorometry
Measurement: Kd = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 771.79, ALogP 3.92, HBA 15, HBD 2, PSA 227.69, QED 0.13
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
InChIKey: SUJSKPRKWODNFZ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a-DEGR by spectrofluorometry
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 785.82, ALogP 4.31, HBA 15, HBD 2, PSA 227.69, QED 0.12
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)O)cc3)nc3ccccc3c2=O)nn1
InChIKey: SDJSEDMAHNBNLY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human factor 11a-DEGR by spectrofluorometry
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 799.84, ALogP 4.7, HBA 15, HBD 2, PSA 227.69, QED 0.11
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(N3CCNCC3)c2)c1
InChIKey: VRUCVWIGIZZYJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.6, ALogP 3.24, HBA 6, HBD 3, PSA 93.09, QED 0.53
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(N3CCN(C)CC3)c2)c1
InChIKey: PRWXJDNYQGFJKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.63, ALogP 3.58, HBA 6, HBD 2, PSA 84.3, QED 0.58
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: TUMIYXWSFLIVFR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.57, ALogP 3.72, HBA 5, HBD 3, PSA 103.84, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: KSYDDSWEHNSQGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 403.57, ALogP 3.72, HBA 5, HBD 3, PSA 103.84, QED 0.51
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: JCCJTHWRJDOXTL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 375.52, ALogP 3.29, HBA 5, HBD 3, PSA 103.84, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: IXUSJKAERUMZME-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.49, ALogP 3.7, HBA 5, HBD 2, PSA 101.61, QED 0.69
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
InChIKey: UIVFNXLDHQCJRY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6