lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 316.42, ALogP 0.94, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCc1ccc(F)cc1
InChIKey: XBQOGUAYYLVMFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 290.32, ALogP 0.31, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCCc1ccccc1
InChIKey: QVILVXVEGYBKCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 286.35, ALogP 0.22, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC(C)c1ccccc1
InChIKey: GMCKOXKDXAZIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.35, ALogP 0.73, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: ZAEHCECCOJVEKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7681 nM (pChEMBL 5.119999885559082)
Descriptors: MW 266.36, ALogP 0.55, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COC(=O)CCNS(=O)(=O)NCC(C)C
InChIKey: NHXPQVVXNYHHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.31, ALogP -0.37, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCc1ccc(F)cc1)C(C)C
InChIKey: WMYTWGUAILWPRX-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.37, ALogP 0.95, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccc(F)cc1
InChIKey: MJNNPXXMHOVPIQ-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.41, ALogP 1.53, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)NCC(C)C)C(C)C
InChIKey: RAZLRPAFVUTHLL-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.36, ALogP 0.26, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIKey: LIGUCICXHDJAMS-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8528 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.41, ALogP 0.85, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)NCc1cccc2[nH]c3ccccc3c12
InChIKey: FQDRVQDEPDZKCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.33, ALogP 3.82, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CCNCc1cccc2[nH]c3cc(Cl)ccc3c12
InChIKey: PLIFLXOUJPNJNC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 258.75, ALogP 4.08, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C(C)C)ccc1O
InChIKey: CBEQHARBUNEXIY-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 5.49, HBA 3, HBD 2, PSA 65.56, QED 0.41
Compound (SMILES): CCN(Cc1cccc2[nH]c3cc(Cl)ccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: YVAXITGHSDJYIT-XYOKQWHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.92, ALogP 5.75, HBA 3, HBD 2, PSA 65.56, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: BVUGOXPVDVQVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.88, ALogP 3.45, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)SCc1cn(-c3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: KOOWMHLTANBRDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.46, ALogP 2.8, HBA 6, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc3c(n2)-c2ccccc2NC3)cc1
InChIKey: RZZWDEXUUCGWCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.38, ALogP 2.11, HBA 5, HBD 2, PSA 90.01, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)NCc1cn(-c3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: PVVGDCFBUHYVLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 340.41, ALogP 2.42, HBA 5, HBD 2, PSA 90.01, QED 0.75
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(N(C)CC(=O)O)cc1-2
InChIKey: JJCKKMWEONXEBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 315.39, ALogP 3.49, HBA 4, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(NCC(=O)O)cc1-2
InChIKey: YYNQKYZSQBSIPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.37, ALogP 3.46, HBA 4, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COc1ccc2c(c1)SCc1ccc(NCC[C@H](N)C(=O)O)cc1-2
InChIKey: QJJXRZOPIPNQBM-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.44, ALogP 3.18, HBA 5, HBD 3, PSA 84.58, QED 0.75
Compound (SMILES): CN(CC(=O)O)c1ccc2c(c1)-c1cccnc1SC2
InChIKey: KYXBVKANDRMCNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): Cc1ccc2c(n1)SCc1ccc(N(C)CC(=O)O)cc1-2
InChIKey: CSHRVEYSOKJYMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 300.38, ALogP 3.18, HBA 4, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIKey: NOACBRAIEONKTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.46, ALogP 3.14, HBA 6, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): COc1ccc2c(c1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: JTNVKAZVOKYQFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.49, ALogP 3.15, HBA 7, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1
InChIKey: VARBZMKGVIDKRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.9, ALogP 3.79, HBA 6, HBD 2, PSA 97.97, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1
InChIKey: PCEYMHUIWPGXAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 371.45, ALogP 2.54, HBA 7, HBD 2, PSA 110.86, QED 0.73
Compound (SMILES): Cc1ccc2c(n1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: ZOEYPWOMIXAXOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.47, ALogP 2.84, HBA 7, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIKey: ZUDLCPWNXNYUFW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.42, ALogP 3.14, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(F)nc2)cc1)P(=O)(O)O
InChIKey: XMXCQGFKYDSJLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.36, ALogP 2.33, HBA 4, HBD 3, PSA 116.59, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIKey: VKONUXHCJZOMEM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.44, ALogP 3.16, HBA 4, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIKey: UHXPHVQOXYZQPP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.55, ALogP 5.05, HBA 4, HBD 2, PSA 104.14, QED 0.34
Compound (SMILES): COCc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1
InChIKey: UTQYLTHEKZONGY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 3, HBA 5, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIKey: CZWJAEJHLBICAX-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 445.45, ALogP 3.67, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1
InChIKey: CZWJAEJHLBICAX-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.45, ALogP 3.67, HBA 4, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(O[C@H]4CCC(=O)NC4)c(C)n3)no2)cc(NC(C)C)n1
InChIKey: SFBFJQXHRYGKHV-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.49, ALogP 3.29, HBA 8, HBD 2, PSA 115.06, QED 0.62
Compound (SMILES): Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H]4CCC(=O)N4)c(C)n3)no2)cc(CC(C)C)n1
InChIKey: SDCQNJRPSLMFIT-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.53, ALogP 3.97, HBA 7, HBD 1, PSA 103.03, QED 0.6
Compound (SMILES): Cc1nc(CC(C)C)cc(-c2nc(-c3ccc(O[C@@H]4CCC(=O)NC4)c(F)c3)no2)n1
InChIKey: GMEODUAZQQLOFF-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.46, ALogP 3.5, HBA 7, HBD 1, PSA 103.03, QED 0.64
Compound (SMILES): Cc1nc(CC(C)C)cc(-c2nc(-c3cc(F)c(O[C@@H]4CCC(=O)N(C)C4)cc3Cl)no2)n1
InChIKey: MUINZQQLLPFAQS-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.94, ALogP 4.49, HBA 7, HBD 0, PSA 94.24, QED 0.52
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FMPAHDTULKAUPN-SYZXBLONSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 516.95, ALogP 3.39, HBA 7, HBD 3, PSA 139.1, QED 0.29
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: NWILZYMDURQVEC-PEOFMFGLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 658.12, ALogP 3.17, HBA 9, HBD 4, PSA 174.68, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: JAUUPTJHJIUVMZ-QHCPKHFHSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-VPENINKCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human lysosomal alpha-glucosidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCOCC3)c(Cl)c2)cc1
InChIKey: QEFRLEQZTKAQJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 509, ALogP 5.09, HBA 5, HBD 2, PSA 85.89, QED 0.44
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1
InChIKey: UKLWMTAVXDIMIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.52, ALogP 4.33, HBA 5, HBD 2, PSA 89.8, QED 0.56
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
InChIKey: PFKDFLVWKSDYJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1
InChIKey: WOVOBLGUSQNZJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 483.95, ALogP 4.38, HBA 6, HBD 2, PSA 102.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): I.ICC1CN=C(Nc2ccccn2)S1
InChIKey: BBEHLCAYPLLIOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.17, ALogP 2.4, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: FBLYKJMVKIBMLM-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.42, ALogP 5.68, HBA 3, HBD 0, PSA 15.6, QED 0.56
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: XUBSZFKBGGTKJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.42, ALogP 5.72, HBA 3, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NVNFMGZZNJBVDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.44, ALogP 5.85, HBA 3, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: NGXBGIBCRPYJFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.44, ALogP 5.89, HBA 3, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1
InChIKey: NQWUMWBROLIACL-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.36, ALogP 4.56, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: RXXQDXOURVMKKU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.36, ALogP 4.6, HBA 4, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIKey: HJSWMBMNDHEZQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.77, ALogP 4.6, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIKey: QKZJBPUGVMCHRK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC.I
InChIKey: IXAJVSWYENRSLI-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.39, ALogP 4.61, HBA 5, HBD 0, PSA 34.06, QED 0.43
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 by 7-diethylamine-3-(4'maleimidylphenyl)-4-methylcoumarin based fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(OC)cc3OC3CCNCC3)n2)c1
InChIKey: LRZGPPPYNDLGBI-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.46, ALogP 3.48, HBA 7, HBD 1, PSA 78.64, QED 0.66
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(F)cc3OC3CCNCC3)n2)c1
InChIKey: IRHBYJKNLSXCAX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.42, ALogP 3.61, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(Cl)cc3OC3CCNCC3)n2)c1
InChIKey: JHFGMFJQOCSEGM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.88, ALogP 4.12, HBA 6, HBD 1, PSA 69.41, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1)NO
InChIKey: GCSBQQHHRFHKNZ-BQYQJAHWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: VRUZHKLMXAKPBL-RPWHMATFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.58, ALogP 3.89, HBA 7, HBD 2, PSA 99.96, QED 0.41
Compound (SMILES): CC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: WYMHORLLZUTSGD-XPKDBEDXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.57, ALogP 3.84, HBA 7, HBD 2, PSA 99.96, QED 0.29
Compound (SMILES): CCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: RIWSCZBTNQWOHL-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.59, ALogP 4.03, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1
InChIKey: URMNVJYXANRVOF-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): COCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: FEYUNKQIAFSCKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): CCOCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: MBTIZDRIHGGGKX-WIJLQKJISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 8418 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.59, ALogP 3.27, HBA 8, HBD 2, PSA 109.19, QED 0.28
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCc3ccccc3)CCC2)n1
InChIKey: HGTLOKDXNMQMEE-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.63, ALogP 4.47, HBA 7, HBD 2, PSA 99.96, QED 0.36
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCC3CCCCC3)CCC2)n1
InChIKey: XOUGGWXXKDCLTN-QWCIBIBSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 1332 nM (pChEMBL 5.880000114440918)
Descriptors: MW 494.68, ALogP 5.2, HBA 7, HBD 2, PSA 99.96, QED 0.32
Compound (SMILES): CC#CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: NTMLORZSAFILHZ-HMRWBYCRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.56, ALogP 3.26, HBA 7, HBD 2, PSA 99.96, QED 0.35
Compound (SMILES): CC(C)(C)CCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1
InChIKey: JSUUDWPORGQXHO-QRBHQTINSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 468.64, ALogP 4.67, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NC3CCN(C(C)C)C3)cc2)CC1
InChIKey: MLNZYIQIFPHNKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 2 mins by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
InChIKey: CPIHZFXHCABWRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse butyrylcholine esterase preincubated for 10 mins followed by the addition of butyrylcholine iodide as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.58, ALogP 6.11, HBA 3, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 dopamine receptor (unknown origin) by competition binding assay
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin) by competition binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin) by competition binding assay
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa type opioid receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: OMSSRUBSGSKAFS-IPIAHOSKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of 125I-labeled [Nle4,DPhe7]-alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells incubated for 40 mins by gamma counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1131.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IKLKELALFPRDEI-NFVVVWSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin 1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 3 mins in presence of IBMX
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1081.29
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1
InChIKey: HHUFGVRUAGSDNE-XSWBTSGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1
InChIKey: SZYFSDZGAIXDCZ-UIDYPRJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: HMLKHYKRLWJQOG-JKTLKNKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 944.19, ALogP 5.32, HBA 9, HBD 7, PSA 209.51, QED 0.05
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: YCDYCYOYJRVOJF-XZIGOUGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1482.79
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: HZHZYPWUASGOMR-NYIWYSSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.82, ALogP 3.03, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: ZRGJOXHHIRWPHY-AXCNTNFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 713.88, ALogP 3.65, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: CPLFVGPHVVDKDM-YBKIDQFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 784.95, ALogP 3.16, HBA 8, HBD 6, PSA 197.48, QED 0.11
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: FKOWTFSDJJKWPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2ccccc21
InChIKey: CQLJUEWREOSTCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZUUYVKYIWHWGBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 323.78, ALogP 3.75, HBA 3, HBD 2, PSA 82, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human full length TNIK(1-1360)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK (unknown origin) in presence of ATP (Km)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: DHXALSJOFDCOHZ-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.75, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Lineweaver-Burk double reciprocal plot method
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T-based fluorometric assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki > 18900 nM (pChEMBL 4.723999977111816)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: CCIDLBHSCWPXJB-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin pretreated with compound for 1 hr followed by the addition of 1.73 uM bradykinin like substrate by spectrofluorometry
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO
InChIKey: ATZPVLVGDZFBHG-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin pretreated with compound for 1 hr followed by the addition of 1.73 uM bradykinin like substrate by spectrofluorometry
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 494.53, ALogP 2.63, HBA 7, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): O=C(N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HQCMGHWOKKWJEP-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by fluorometry
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 459.46, ALogP 2.77, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin pretreated with compound for 1 hr followed by the addition of 1.73 uM bradykinin like substrate by spectrofluorometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JEFYLCAEXSESND-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.49, ALogP 2.09, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-FUHWJXTLSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of full length N-terminal/C-terminal his-tagged human TDO expressed in Escherichia coli BL21 (DE3) assessed as N-formylkynurenine formation using L-tryptophan as substrate by UV2100 spectrophotometer analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93