lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(NC(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)c1C
InChIKey: QGGOQXPZBBGUDM-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 = 0.96 nM (pChEMBL 9.020000457763672)
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), 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 = 2.1 nM (pChEMBL 8.680000305175781)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
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), 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 = 3.2 nM (pChEMBL 8.489999771118164)
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), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH after 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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), 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells coexpressing Galpha protein 16z25 assessed as increase in calcium mobilization measured for 3 mins by FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
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: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
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: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
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: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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), 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 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), 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 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), 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 = 40 nM (pChEMBL 7.400000095367432)
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), 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 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), 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 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), 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 = 627 nM (pChEMBL 6.199999809265137)
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), 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 = 789 nM (pChEMBL 6.099999904632568)
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), 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 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), 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 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), 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 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), 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 = 6386 nM (pChEMBL 5.199999809265137)
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), 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 = 1700 nM (pChEMBL 5.769999980926514)
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), 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 = 97 nM (pChEMBL 7.010000228881836)
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), 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 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), 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 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), 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 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), 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 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), 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 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), 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 = 56 nM (pChEMBL 7.25)
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 component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of caspase-like activity of proteasome beta 1 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 component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Competitive inhibition of caspase-like activity of proteasome beta 1 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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293T cell lysates using BODIPY-BODIPY-TMR-epoxomicin as probe after 1 hr by SDS-PAGE analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-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 = 5188 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(OC(C)C)cc1
InChIKey: FIHGGDIQXZHBEV-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.71, ALogP 6.48, HBA 4, HBD 0, PSA 49.85, QED 0.28
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 = 1101.54 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 = 6745.28 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 = 272.9 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 = 696.63 nM (pChEMBL 6.159999847412109)
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 = 1312.2 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 = 696.63 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 = 1279.38 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 = 211.84 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.62, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCCCCCCC(=O)N(CCCCCCC)Cc1ccc(N(CC)CC)cc1
InChIKey: XPFGOEHFNCRPLI-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.67, ALogP 7.19, HBA 2, HBD 0, PSA 23.55, QED 0.26
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 = 6745.28 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 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 = 12.62 nM (pChEMBL 7.900000095367432)
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 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 = 72.95 nM (pChEMBL 7.139999866485596)
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 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 = 35.97 nM (pChEMBL 7.440000057220459)
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: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 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 = 36.98 nM (pChEMBL 7.429999828338623)
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 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 = 2.799 nM (pChEMBL 8.550000190734863)
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 = 221.82 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 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 = 136.14 nM (pChEMBL 6.869999885559082)
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 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 = 164.06 nM (pChEMBL 6.789999961853027)
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: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 3.396 nM (pChEMBL 8.470000267028809)
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 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 = 5.598 nM (pChEMBL 8.25)
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 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 = 2.999 nM (pChEMBL 8.520000457763672)
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: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 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 = 5.395 nM (pChEMBL 8.270000457763672)
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 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 = 5.794 nM (pChEMBL 8.239999771118164)
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 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 = 4.295 nM (pChEMBL 8.369999885559082)
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 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 = 71.94 nM (pChEMBL 7.139999866485596)
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 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 = 106.91 nM (pChEMBL 6.96999979019165)
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 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 = 221.82 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.56, ALogP 5.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YSLBZWJWFQQACW-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.01, ALogP 4.58, HBA 4, HBD 0, PSA 71.52, QED 0.51
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 = 19952.62 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 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 = 83.95 nM (pChEMBL 7.079999923706055)
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: Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 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 = 172.98 nM (pChEMBL 6.760000228881836)
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 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 = 137.09 nM (pChEMBL 6.860000133514404)
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 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 = 46.99 nM (pChEMBL 7.329999923706055)
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 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 = 19.01 nM (pChEMBL 7.71999979019165)
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 = 457.09 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 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 = 34.99 nM (pChEMBL 7.460000038146973)
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: Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
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: Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 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: Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
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: Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 799.84, ALogP 4.7, HBA 15, HBD 2, PSA 227.69, QED 0.11
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)O)cc2)n1CCCCCn1nncc1Cn1c(-c2ccc(OS(=O)(=O)O)cc2)nc2ccccc2c1=O
InChIKey: DUVZIIPUDYAHAB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 785.82, ALogP 4.31, HBA 15, HBD 2, PSA 227.69, QED 0.12
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(N3CCNCC3)c2)c1
InChIKey: VRUCVWIGIZZYJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
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 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 97400 nM (pChEMBL 4.010000228881836)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by 19F NMR titration assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1
InChIKey: UIVFNXLDHQCJRY-VNRZBHCFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP-2 (unknown origin)
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of fluorescein-labeled 25-hydroxycholesterol from human RORgammat LBD (262-518) Escherichia coli BL21(DE3) after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): COc1cccc(O)c1C(CC(=O)N1CCCC(C)C1)c1ccc2c(c1)OCO2
InChIKey: RRQIJLLWKUXUJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.47, ALogP 3.91, HBA 5, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(O)c1
InChIKey: IKFCSGUROSPLKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.47, ALogP 3.91, HBA 5, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CC1CCCN(C(=O)CC(c2ccc3c(c2)OCO3)c2cc(-c3ccccc3)ccc2O)C1
InChIKey: DRTVUSCCYGCTRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.54, ALogP 5.57, HBA 4, HBD 1, PSA 59, QED 0.56
Compound (SMILES): COc1cc(OC)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: MZOZONZZJSCTMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.52, ALogP 4.22, HBA 6, HBD 0, PSA 66.46, QED 0.64
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: BQIQXAYPMMJQSV-NYTJIUQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.51, ALogP 5.45, HBA 4, HBD 1, PSA 59, QED 0.62
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc(Cl)cc2)c(OC)c1
InChIKey: AZKNYICRIQZMSF-NYTJIUQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.96, ALogP 5.09, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc(C)cc2)c(OC)c1
InChIKey: ROYUVWSZRPLDIA-HTZLVSCSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.54, ALogP 4.74, HBA 4, HBD 1, PSA 59, QED 0.75
Compound (SMILES): COc1cccc(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)c1
InChIKey: AXRPHVYDKCROJC-QRTHJKPMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): COc1ccc(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: GOUYMHDDFNCEJM-QRTHJKPMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at transactivation domain of RORgammat (unknown origin) expressed in Drosophila Schneider cells co-expressing Gal4-DNA binding domain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.54, ALogP 4.44, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nc(C)ns3)cc2C#N)c1
InChIKey: JCDKIRPVCPOLSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.55, ALogP 5.21, HBA 9, HBD 1, PSA 122.79, QED 0.35