lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C
InChIKey: LIGUCICXHDJAMS-ZDUSSCGKSA-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 = 0.37 nM (pChEMBL 9.430000305175781)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 258.75, ALogP 4.08, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C(C)C)c12
InChIKey: HNNVVYKBVGZLAU-UKTHLTGXSA-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 444.53, ALogP 5.49, HBA 4, HBD 2, PSA 74.79, QED 0.37
Compound (SMILES): CCN(Cc1cccc2[nH]c3cc(OC)ccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: UHESTEZGCGWYTJ-UKTHLTGXSA-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.5, ALogP 5.11, HBA 4, HBD 2, PSA 74.79, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C3CCCC3)c12
InChIKey: HGJWLSRIDADYDV-RVDMUPIBSA-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 470.57, ALogP 6.03, HBA 4, HBD 2, PSA 74.79, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)/C=C/c3ccc(O)c(OC)c3)C3CCCCC3)c12
InChIKey: FVAZNLYVBBCIRD-FOWTUZBSSA-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 484.6, ALogP 6.42, HBA 4, HBD 2, PSA 74.79, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C(C)C)ccc1O
InChIKey: CBEQHARBUNEXIY-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.51, ALogP 5.49, HBA 3, HBD 2, PSA 65.56, QED 0.41
Compound (SMILES): CCN(Cc1cccc2[nH]c3ccccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: HPBZEEKTQBBMJC-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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 400.48, ALogP 5.1, HBA 3, HBD 2, PSA 65.56, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C2CCCC2)ccc1O
InChIKey: QTJOYFVGNGDFFB-JQIJEIRASA-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 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 440.54, ALogP 6.02, HBA 3, HBD 2, PSA 65.56, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2cccc3[nH]c4ccccc4c23)C2CCCCC2)ccc1O
InChIKey: GOLZVUVDEQIUEA-BMRADRMJSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.57, ALogP 6.41, HBA 3, HBD 2, PSA 65.56, QED 0.33
Compound (SMILES): CCN(Cc1cccc2[nH]c3cc(Cl)ccc3c12)C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: YVAXITGHSDJYIT-XYOKQWHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 = 2.97 nM (pChEMBL 8.529999732971191)
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: 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 = 18.5 nM (pChEMBL 7.730000019073486)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 > 100000 nM (pChEMBL 4)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 > 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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 = 83.1 nM (pChEMBL 7.079999923706055)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 > 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: 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 = 19 nM (pChEMBL 7.71999979019165)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (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 = 42.2 nM (pChEMBL 7.380000114440918)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 4.49, HBA 7, HBD 0, PSA 94.24, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1O
InChIKey: ZENXIXUHFOLCLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 506.64, ALogP 6.62, HBA 6, HBD 2, PSA 93.06, QED 0.29
Compound (SMILES): COc1ccc(CC/C(O)=C2\C(=O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1O
InChIKey: BCOKIBKYEDKYNI-RWEWTDSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 506.64, ALogP 6.62, HBA 6, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=CC3(CC=C(C)C)C2=O)cc1
InChIKey: IKSIWVINNUSXPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.64, ALogP 6.91, HBA 5, HBD 1, PSA 72.83, QED 0.3