lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)n1
InChIKey: NLPCFFYBCGCRIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.26, ALogP 3.06, HBA 5, HBD 1, PSA 72.92, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)n1
InChIKey: LJBIQXKUSNRCSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.27, ALogP 3.66, HBA 4, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1nc(N)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: AUHZWZZQQBRYMA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.25, ALogP 2.63, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)c1
InChIKey: BHMRWHRWBMLFNH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.31, ALogP 3.62, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: MQBAPASGXUTVKD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.34, ALogP 2.98, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C(NCCO)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(F)c1
InChIKey: KVBBKLNPTAGDQO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.3, ALogP 3.11, HBA 3, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): Cc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZXWANJABEMQGRP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.34, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCCO)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZIWPWJYKIWRJHS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.33, ALogP 2.67, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PWRMQUDNGXLDFA-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.36, ALogP 3.52, HBA 4, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PWRMQUDNGXLDFA-LBPRGKRZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.36, ALogP 3.52, HBA 4, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured for 10 to 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): C[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: DVZKNXRZLVIBOY-BIVRFLNRSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 162.18, ALogP -1.12, HBA 4, HBD 3, PSA 69.92, QED 0.42
Compound (SMILES): C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VUWMDLRKEQUSPZ-CQOGJGKDSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 178.18, ALogP -2.15, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: MPCAJMNYNOGXPB-KVTDHHQDSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 164.16, ALogP -2.54, HBA 5, HBD 4, PSA 90.15, QED 0.34
Compound (SMILES): C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: XJNKZTHFPGIJNS-DFTQBPQZSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 220.22, ALogP -2.01, HBA 6, HBD 4, PSA 99.38, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
InChIKey: YUDPTGPSBJVHCN-NZBFACKJSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.31, ALogP -0.72, HBA 8, HBD 4, PSA 129.59, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H]([C@@H](O)CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FHBAGZNHVWWYFA-JHGCLFCLSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 353.37, ALogP -1.37, HBA 7, HBD 5, PSA 128.48, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZREQAFMULOCXOV-UQGHGMQMSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 377.42, ALogP -1.91, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PYUNBLYZSIWBJL-HPEALNBZSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 405.47, ALogP -1.29, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): CO[C@H]1OC(C(O)CO)C(O)C(O)C1O
InChIKey: GJUAFBSAJCBGRU-OZVWBSAESA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Binding affinity to Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 224.21, ALogP -3.21, HBA 7, HBD 5, PSA 119.61, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: RLRZFXWQPQJVDA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1cc2ccc(-c3ccccc3)cc2[nH]1)C(=O)OCC
InChIKey: COSLQJTWFNRSPT-PGRDOPGGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 receptor (unknown origin) expressed in HEK-Blue cells assessed as NF-kappaB transcriptional activity after 18 hrs by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 550.61, ALogP 2.46, HBA 7, HBD 4, PSA 155.69, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(C(F)(F)F)c2)cc1
InChIKey: RAFBFRPGEXEOCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 484.45, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SAKLXDBCTRRMSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 93290 nM (pChEMBL 4.03000020980835)
Descriptors: MW 373.35, ALogP 3.29, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nc(C)cs2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: CPRYUAAGUZKOHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.51, ALogP 4.61, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: HPUXMFXWXXZHQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 93850 nM (pChEMBL 4.03000020980835)
Descriptors: MW 554.59, ALogP 6.43, HBA 4, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: UKEUPKBMEBZYEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 480.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: HNLMVIHBMBRMDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 483.51, ALogP 2.9, HBA 4, HBD 0, PSA 78, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KXHBUXXIYYTBEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.51, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KXCCILLTDQWPGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 22050 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478.49, ALogP 4.23, HBA 4, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BELQBTOQMMQYFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WKKJYDWEWIFDDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 27220 nM (pChEMBL 4.570000171661377)
Descriptors: MW 476.52, ALogP 4.83, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IWWHQDQCPBHRJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 67050 nM (pChEMBL 4.170000076293945)
Descriptors: MW 520.53, ALogP 4.31, HBA 5, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: RYUPXEAGRZAHLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.46, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XBCZCPRHLGRFQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.5, ALogP 4.63, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: JLQRVAWYXPNJOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 506.5, ALogP 4.63, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): COC(=O)c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: LNYOHHQSSSQMEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 506.5, ALogP 4.63, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: OEMVAXVXRNAYLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.48, ALogP 4.72, HBA 4, HBD 1, PSA 90.27, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ARCPFNURFDYHCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.49, ALogP 3.95, HBA 4, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OBPKDMZQRLPAQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 490.5, ALogP 5.05, HBA 4, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LIENZUYNESUWTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 464.47, ALogP 4.55, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: WICHGKVYWQSUAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.52, ALogP 4.87, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VDWNOBNQWIDWLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.48, ALogP 4.72, HBA 4, HBD 1, PSA 90.27, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIKey: FZBXBBMERJSCLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.49, ALogP 3.57, HBA 5, HBD 1, PSA 114.06, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: WQVRXHFMUCQRSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 423.47, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: PVXDPYNHYCWQHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.37, ALogP 5.01, HBA 4, HBD 1, PSA 90.27, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WQPQCPZZUKGYKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.47, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.65
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZIOFMOWAXVRBME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 437.5, ALogP 3.98, HBA 4, HBD 1, PSA 90.27, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)Cc2ccccc2)cc1
InChIKey: FQAOQNFISOWZOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.51, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
InChIKey: FYVQZLVECMCTTK-UHFFFAOYSA-N
Target: Calmodulin (SINGLE PROTEIN), Bos taurus
UniProt: P62157
Assay: Binding affinity to bovine brain CaM by FTPFACE analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.62, ALogP 4.76, HBA 4, HBD 0, PSA 18.95, QED 0.39
Compound (SMILES): O=C(O)/C(Cc1ccccc1)=N\O
InChIKey: PNTMGOUAICFJQK-NTMALXAHSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 179.17, ALogP 1.14, HBA 3, HBD 2, PSA 69.89, QED 0.42
Compound (SMILES): Cc1ccc(C/C(=N/O)C(=O)O)cc1
InChIKey: NYMHAOMOFDKRFB-LUAWRHEFSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 193.2, ALogP 1.45, HBA 3, HBD 2, PSA 69.89, QED 0.43
Compound (SMILES): Cc1cccc(C/C(=N/O)C(=O)O)c1
InChIKey: GQPFSZFZJBSHEM-LUAWRHEFSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 193.2, ALogP 1.45, HBA 3, HBD 2, PSA 69.89, QED 0.43
Compound (SMILES): Cc1ccccc1C/C(=N/O)C(=O)O
InChIKey: NJQRHMMVYCAFQT-LUAWRHEFSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 193.2, ALogP 1.45, HBA 3, HBD 2, PSA 69.89, QED 0.43
Compound (SMILES): COc1ccc(C/C(=N/O)C(=O)O)cc1
InChIKey: IQZHUSREBYJGPY-LUAWRHEFSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 209.2, ALogP 1.15, HBA 4, HBD 2, PSA 79.12, QED 0.44
Compound (SMILES): COc1cccc(C/C(=N/O)C(=O)O)c1
InChIKey: NCIUVEYHQJSPFM-LUAWRHEFSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 209.2, ALogP 1.15, HBA 4, HBD 2, PSA 79.12, QED 0.44
Compound (SMILES): COc1ccccc1C/C(=N/O)C(=O)O
InChIKey: UBGIDUXQUMZXAU-FLIBITNWSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 1.15, HBA 4, HBD 2, PSA 79.12, QED 0.44
Compound (SMILES): O=C(O)/C(Cc1ccc(Cl)cc1)=N\O
InChIKey: YUOJENBXMNINIF-FLIBITNWSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 213.62, ALogP 1.8, HBA 3, HBD 2, PSA 69.89, QED 0.46
Compound (SMILES): O=C(O)/C(Cc1cccc(Cl)c1)=N\O
InChIKey: WEWDNUIRWDRNPO-FLIBITNWSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 213.62, ALogP 1.8, HBA 3, HBD 2, PSA 69.89, QED 0.46
Compound (SMILES): O=C(O)/C(Cc1ccccc1Cl)=N\O
InChIKey: KBVHACSKAHPTIM-FLIBITNWSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 213.62, ALogP 1.8, HBA 3, HBD 2, PSA 69.89, QED 0.46
Compound (SMILES): O=C(O)/C(Cc1ccc(O)cc1)=N\O
InChIKey: HOSMGQOSNROJPE-NTMALXAHSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 195.17, ALogP 0.85, HBA 4, HBD 3, PSA 90.12, QED 0.38
Compound (SMILES): O=C(O)/C(Cc1cccc(O)c1)=N\O
InChIKey: MUJYSSCHMVHLGC-NTMALXAHSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 195.17, ALogP 0.85, HBA 4, HBD 3, PSA 90.12, QED 0.38
Compound (SMILES): O=C(O)/C(Cc1ccc(F)cc1)=N\O
InChIKey: ODKBAVICQOSXKR-FLIBITNWSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 197.16, ALogP 1.28, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): N#Cc1ccc(C/C(=N/O)C(=O)O)cc1
InChIKey: KFLUGOTXZLOJRY-XFXZXTDPSA-N
Target: C-terminal-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P56545
Assay: Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus (DE3)-RIL cells using MTOB as substrate after 15 mins by NADH consumption assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 204.19, ALogP 1.02, HBA 4, HBD 2, PSA 93.68, QED 0.44
Compound (SMILES): COC(=O)[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: PWHRJNBVHWTIRA-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 221.21, ALogP 1.06, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Covalent inhibition of MIF (unknown origin) tautomerase activity using 4-hydroxyphenyl pyruvic acid as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.35, ALogP 3.56, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): Oc1ccc(-c2cnc3ccccn23)cc1O
InChIKey: DRJWHDMORRXCAH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF (unknown origin) tautomerase activity using dopachrome as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 2, PSA 57.76, QED 0.63
Compound (SMILES): O=C(O/N=C/c1ccc(O)c(F)c1)c1cccnc1
InChIKey: HYYVBDSJALUPMS-FRKPEAEDSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 260.22, ALogP 2.12, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1
InChIKey: RDMXBXKUWXFIGH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.39, ALogP 3.21, HBA 7, HBD 1, PSA 82.29, QED 0.53
Compound (SMILES): Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1
InChIKey: JMNUGDRNHVJVLV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.52, ALogP 2.92, HBA 9, HBD 1, PSA 94.76, QED 0.38
Compound (SMILES): COc1ccc(F)c(CN2CN(CC(=O)O)c3ccc(C)cc3S2(=O)=O)c1
InChIKey: DLSYAEMNDAGGJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.42, ALogP 2.2, HBA 5, HBD 1, PSA 87.15, QED 0.84
Compound (SMILES): COc1ccc(F)c(CN2CN(CC(=O)O)c3ccc(Br)cc3S2(=O)=O)c1
InChIKey: AUEUDTHMBVBGKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.29, ALogP 2.65, HBA 5, HBD 1, PSA 87.15, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)N(Cc1cc(O)ccc1F)CN2CC(=O)O
InChIKey: HCPJHUIRQAWFFF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.4, ALogP 1.89, HBA 5, HBD 2, PSA 98.15, QED 0.84
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ccc(C)cc3S2(=O)=O)cc1
InChIKey: ZMQRLVAMWRYRCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 376.43, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.86
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ccc(Br)cc3S2(=O)=O)cc1
InChIKey: FSCBNYRTDYHEKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 441.3, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.77
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: MRIYFMSBQCREAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.85, ALogP 2.4, HBA 5, HBD 1, PSA 87.15, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)N(Cc1ccc(O)cc1)CN2CC(=O)O
InChIKey: ZDBJMHFIPVOIED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 362.41, ALogP 1.75, HBA 5, HBD 2, PSA 98.15, QED 0.86
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ccc(OC)cc3S2(=O)=O)cc1
InChIKey: SVQGZOWKGKASQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.43, ALogP 1.76, HBA 6, HBD 1, PSA 96.38, QED 0.8
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(O)cc2)S(=O)(=O)c2cc(O)ccc21
InChIKey: YDQNBWSPNRUTKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.38, ALogP 1.15, HBA 6, HBD 3, PSA 118.38, QED 0.74
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N(Cc1ccccc1)CN2CC(=O)O
InChIKey: FXIVWKRIFQMVIM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 362.41, ALogP 1.75, HBA 5, HBD 1, PSA 87.15, QED 0.87
Compound (SMILES): O=C(O)CN1CN(Cc2ccccc2)S(=O)(=O)c2cc(O)ccc21
InChIKey: KAZQLEVUNOKCBK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from rat lens using D,L-glyceraldehyde as substrate measured as absorption of NADPH for 4 mins by UV/vis spectrophotmetry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.38, ALogP 1.45, HBA 5, HBD 2, PSA 98.15, QED 0.87
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFMMRUDEZILQOP-UUOKFMHZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: HGIKEZLEAWOCFB-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.27, ALogP -0.49, HBA 8, HBD 3, PSA 105.32, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
InChIKey: KMGCRCBRLVWLGZ-MFGTZAOOSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.71, ALogP 9.69, HBA 4, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(/C)CC/C=C(/C)CCC=C(C)C
InChIKey: XCLAFYYPRMIHQJ-BUOCXJQVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.61, ALogP 8.48, HBA 4, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)ccc2cc(-c3cc(O)c4ccoc4c3)oc12
InChIKey: HOFYPCXAPHQQOM-IDUWFGFVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.49, ALogP 7.49, HBA 4, HBD 2, PSA 66.74, QED 0.33
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O1
InChIKey: VUQVSEZNJKUWOL-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.45, ALogP 6.42, HBA 4, HBD 2, PSA 62.83, QED 0.52
Compound (SMILES): COc1cc(O)cc(-c2cc3ccc(O)c(C/C=C(/C)CCC=C(C)C)c3o2)c1CC=C(C)C
InChIKey: ALGFXATVXBZEBW-NHDPSOOVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.61, ALogP 8.26, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(CC=C(C)C)c1O)O2
InChIKey: UZBYEDUUGNMWRM-KMZTUGNJSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.61, ALogP 6.96, HBA 6, HBD 4, PSA 107.22, QED 0.3
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1C/C=C(/C)CCC=C(C)C
InChIKey: KHCNVXFENCHDSV-KDDCZFKFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.51, ALogP 6.51, HBA 3, HBD 2, PSA 49.69, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: RNBFGBOJPIEKSK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)Oc1cccc2ccccc12
InChIKey: CXQAVQPVKJMMCT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 471.52, ALogP 5.55, HBA 4, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2ccccc12
InChIKey: YIQZFTKFOLISHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-1 transfected in HEK293 cells using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.39, ALogP 5.45, HBA 4, HBD 1, PSA 44.81, QED 0.5