lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1
InChIKey: YRHUKOHIJREPRH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.44, ALogP 4.38, HBA 5, HBD 1, PSA 81.34, QED 0.74
Compound (SMILES): CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIKey: MBMNYBUCPCOZEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.46, ALogP 3.14, HBA 6, HBD 1, PSA 84.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIKey: VIBAFZDZRHJJRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.42, ALogP 3.22, HBA 6, HBD 1, PSA 90.57, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
Target: Kinesin-like protein KIF20A (SINGLE PROTEIN), Homo sapiens
UniProt: O95235
Assay: Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1
InChIKey: IPDGPAPXRDBDEG-NTUHNPAUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-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 = 4957 nM (pChEMBL 5.300000190734863)
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 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 = 8884 nM (pChEMBL 5.050000190734863)
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 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 0.22, 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
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), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
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: 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 = 2.17 nM (pChEMBL 8.65999984741211)
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(F)nc2)cc1)P(=O)(O)O
InChIKey: XMXCQGFKYDSJLX-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 = 1030 nM (pChEMBL 5.989999771118164)
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: 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 > 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: 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 = 73.1 nM (pChEMBL 7.139999866485596)
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: 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 > 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-IBGZPJMESA-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 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.45, ALogP 3.67, HBA 4, HBD 3, PSA 112.93, QED 0.36
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 IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a
Measurement: Ki > 73000 nM (pChEMBL 4.13700008392334)
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 IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a
Measurement: Ki > 24000 nM (pChEMBL 4.619999885559082)
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 IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a
Measurement: Ki > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 by fluorescence analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 by fluorescence analysis
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
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: 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 = 7560 nM (pChEMBL 5.119999885559082)
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: 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 = 440 nM (pChEMBL 6.360000133514404)
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: 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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.44, ALogP 5.89, HBA 3, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1
InChIKey: HJSWMBMNDHEZQX-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 = 19900 nM (pChEMBL 4.699999809265137)
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: 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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
Compound (SMILES): COc1cccc(Cc2noc(-c3ccccc3OC3CCNCC3)n2)c1
InChIKey: WWULKTBBRORRJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(CNc2nccc(-c3cccnc3)n2)cc1)NO
InChIKey: GCSBQQHHRFHKNZ-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 3, PSA 100.03, QED 0.36
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 EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.58, ALogP 3.98, HBA 7, HBD 2, PSA 99.96, QED 0.28
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NC3CCN(C(C)C)C3)cc2)CC1
InChIKey: MLNZYIQIFPHNKO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 12 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): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha-2C adrenergic receptor (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
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: 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 = 120.23 nM (pChEMBL 6.920000076293945)
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 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 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 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 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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 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: 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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1131.35
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1
InChIKey: HHUFGVRUAGSDNE-XSWBTSGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig isolated ileum assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 1005 nM (pChEMBL 6)
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]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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of contraction in electrically stimulated muscle
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
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: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound for 15 mins followed by the addition of 75 uM Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin pretreated with compound for 15 mins followed by the addition of 75 uM Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
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 recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1
InChIKey: CQUMKBITGRWZRV-NTUHNPAUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12
InChIKey: YEKNWHPJYYLTRW-MDWZMJQESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12
InChIKey: BYUPNMOFJSAIHN-KPKJPENVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTCMCJLANOHVLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 314.41, ALogP 0.85, HBA 4, HBD 2, PSA 84.5, QED 0.7
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 558, ALogP 2.56, HBA 8, HBD 4, PSA 154.89, QED 0.22
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1
InChIKey: ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.49, ALogP 4.02, HBA 5, HBD 2, PSA 89.8, QED 0.59
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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.94, ALogP 4.67, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N(c3ccncn3)c3ccccc3Cl)cc2)cc1
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human ARTD1 by fluorescence analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 458.91, ALogP 5.37, HBA 5, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: XUBSZFKBGGTKJG-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 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.42, ALogP 5.72, HBA 3, HBD 0, PSA 15.6, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1.I
InChIKey: NGXBGIBCRPYJFJ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.44, ALogP 5.89, HBA 3, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1.I
InChIKey: QKZJBPUGVMCHRK-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.77, ALogP 4.64, HBA 4, HBD 0, PSA 28.49, QED 0.48
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 N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.43, ALogP 3.47, HBA 6, HBD 1, PSA 69.41, QED 0.72