lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: VIIHAWVNRZJWJG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.5, ALogP 6.09, HBA 5, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QCNXGTHMVPSAAC-MRXNPFEDSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.45, ALogP 5.45, HBA 5, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QCNXGTHMVPSAAC-INIZCTEOSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.45, ALogP 5.45, HBA 5, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccco2)SC1=S
InChIKey: DFCZJGAFQKNSEX-DAXSKMNVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor using MAPKKide as substrate incubated for 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 1.57, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(Br)c1
InChIKey: OTYMLMRHOPDJMX-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: JDGZTYYDQGRYGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: LTPKYPDZFVTFOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.46, ALogP 3.14, HBA 8, HBD 3, PSA 122.89, QED 0.53
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: BXMBIVXDTXURDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: FPHITTVVVWKENE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: CDKRFBBXZQUTDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PHDVEAVKGNZPQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)cc(OC)c1OC
InChIKey: WWUBOSRORWJGRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.41, ALogP 2.79, HBA 6, HBD 2, PSA 98.36, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C(=O)NC(C)CO)c3n2)cc1OC
InChIKey: IVTZBZBZVFLWIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.38, ALogP 1.75, HBA 6, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12
InChIKey: QROQIIGDSDRLDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 368.83, ALogP 3.3, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(Cl)cc21
InChIKey: GYZYQCKKUYZJRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.86, ALogP 3.69, HBA 5, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(F)cc21
InChIKey: HKBLCHGSYCZHEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.4, ALogP 3.18, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): C[C@@H](CO)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12
InChIKey: INNBDJOVFDAQNL-VIFPVBQESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.83, ALogP 2.28, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccc(Cl)cc21
InChIKey: ZTKGGBYPPJDSRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 108.72, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4C[C@H](O)C4)c3n2)c2ccc(F)cc21
InChIKey: USLKIBNDGILVSI-XYPYZODXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.38, ALogP 1.9, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21
InChIKey: MUUWFGCCXBFENT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 2, PSA 97.72, QED 0.53
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(CO)ccc21
InChIKey: XZSAELDLIRYMCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.44, ALogP 2.53, HBA 6, HBD 3, PSA 108.72, QED 0.51
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc2C1=O
InChIKey: GVDPRYVLNDBZSG-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 392.36, ALogP 1.55, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)ccc21
InChIKey: AJJFEZDYZOETDJ-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.46, ALogP 2.75, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): O=C1C(=O)N(CCCCF)c2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc21
InChIKey: HOUWXSCEZSJNPK-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 466.45, ALogP 2.7, HBA 5, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
InChIKey: UWUPKVZQISLSSA-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1
InChIKey: WVFYKPHMSAZPQO-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) by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 1.84, HBA 7, HBD 2, PSA 105.92, QED 0.73
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)cc3)cnc2N1
InChIKey: MLNSAGOBCFMEKI-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) by mobility shift assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.46, ALogP 2.5, HBA 7, HBD 2, PSA 108.92, QED 0.67
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1
InChIKey: FFGUSRSMWFYKGK-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) by mobility shift assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.44, ALogP 2.39, HBA 7, HBD 2, PSA 114.37, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: SIAUYACHYFBZDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 435.5, ALogP 1.81, HBA 6, HBD 2, PSA 135.48, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: MITILXZACLZTNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.31, HBA 6, HBD 1, PSA 126.69, QED 0.58
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FNJXBCFONRBCTC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.41, ALogP 1.39, HBA 6, HBD 1, PSA 126.69, QED 0.59
Compound (SMILES): CCCN(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: RMPVLRJGGKATLL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.46, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YPBIOHPEFGEQBR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 467.5, ALogP 2.96, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: KQSWLHJRKFBMCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 405.43, ALogP 1.39, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: XKQZXTSKXWWMHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.42, ALogP 1.53, HBA 6, HBD 1, PSA 126.69, QED 0.53
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: LYXZQXBYTWTCAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.42, ALogP 1.53, HBA 6, HBD 1, PSA 126.69, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: KULMLMNWACXWQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.53, ALogP 2.96, HBA 6, HBD 1, PSA 126.69, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: KLVSEGKGOPHXBX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 445.5, ALogP 2.13, HBA 6, HBD 1, PSA 126.69, QED 0.54
Compound (SMILES): CC(C)N(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(C)C
InChIKey: HWHATPSTSQCYEF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 385.44, ALogP 1.37, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: WGKGLFWJXVHARJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 446.49, ALogP 1.08, HBA 7, HBD 1, PSA 129.93, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: HFJFCGZRYWLRRQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 464.48, ALogP 1.22, HBA 7, HBD 1, PSA 129.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: JNVGTGVGKGEISU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 464.48, ALogP 1.22, HBA 7, HBD 1, PSA 129.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: CGYAWIPYIIQQBH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 514.48, ALogP 2.1, HBA 7, HBD 1, PSA 129.93, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: BLGJZQHRTADWGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 369.4, ALogP 0.74, HBA 6, HBD 1, PSA 126.69, QED 0.6
Compound (SMILES): CC1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: ZRZJXQBUNCPJIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 383.43, ALogP 0.99, HBA 6, HBD 1, PSA 126.69, QED 0.6
Compound (SMILES): CN1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: UKJSTHOHCVSEOR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 384.41, ALogP -0.5, HBA 7, HBD 1, PSA 129.93, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: UMPFZEIIFBTWPW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.53, ALogP 2.2, HBA 6, HBD 2, PSA 135.48, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: RFJVRIQPCXJGMB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 1.7, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CN(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GLOCRLJOEKEMTJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 405.43, ALogP 1.78, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CCCN(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FVERNMVWCQPUBH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 433.49, ALogP 2.56, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: JGDSAQCMPWKIQK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 1.78, HBA 6, HBD 1, PSA 126.69, QED 0.51
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: GIMGMABGNMEWQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.45, ALogP 1.92, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: APYYXLYDABDOCF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 437.45, ALogP 1.92, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: KCNOCZKBJCEGIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 495.56, ALogP 3.35, HBA 6, HBD 1, PSA 126.69, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: JANGEBGJRVNCNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 459.52, ALogP 2.52, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CC(C)N(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(C)C
InChIKey: FBMHXYQYTGEMHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 399.47, ALogP 1.76, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: RYLWHSFQGZWDLL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 460.51, ALogP 1.47, HBA 7, HBD 1, PSA 129.93, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: LFDIAWFQGDLDGG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 474.54, ALogP 1.78, HBA 7, HBD 1, PSA 129.93, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: DUDDEPCJJBUVQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 478.5, ALogP 1.61, HBA 7, HBD 1, PSA 129.93, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: IHPPJKOOQZXXOZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 478.5, ALogP 1.61, HBA 7, HBD 1, PSA 129.93, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: TYFCGDLZTMYTEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 528.51, ALogP 2.49, HBA 7, HBD 1, PSA 129.93, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: QJAWIEJUDCAVKA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 383.43, ALogP 1.13, HBA 6, HBD 1, PSA 126.69, QED 0.58
Compound (SMILES): CC1CCN(C(=O)CCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: QCQMDIMTRIQLID-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.45, ALogP 1.38, HBA 6, HBD 1, PSA 126.69, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: SQIVVUWEGKZOCT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.71, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: GOXJNHZLWQKOJP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 417.44, ALogP 1.66, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: NBQGWRXADUZSSE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: XMJOPOZJESZHAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: LJSVXNSEPMAXDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 463.56, ALogP 2.59, HBA 6, HBD 2, PSA 135.48, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: UESVPGZSDOBVGM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.5, ALogP 2.09, HBA 6, HBD 1, PSA 126.69, QED 0.39
Compound (SMILES): CN(C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KNMFJOVUYIDIOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CCCN(C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FPEPJLVQURYETR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 447.51, ALogP 2.95, HBA 6, HBD 1, PSA 126.69, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: FPHOQYXEXAKCGG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 433.49, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.37
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: VNHOFPFOWRPCMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.48, ALogP 2.31, HBA 6, HBD 1, PSA 126.69, QED 0.35
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: YEEOTJSGDVLPME-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.48, ALogP 2.31, HBA 6, HBD 1, PSA 126.69, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: CXWVIVHQMQUTPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 509.58, ALogP 3.74, HBA 6, HBD 1, PSA 126.69, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: FWRYOCGLPQNGGO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 473.55, ALogP 2.91, HBA 6, HBD 1, PSA 126.69, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: IMVZEVWFOGONSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 474.54, ALogP 1.86, HBA 7, HBD 1, PSA 129.93, QED 0.35
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCCNC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: XMABVZILFHIOGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 488.57, ALogP 2.17, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: NEDOAHGXUNPGSH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 492.53, ALogP 2, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: QSXMYKDHINJQTG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 492.53, ALogP 2, HBA 7, HBD 1, PSA 129.93, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: DBROFABHJDYRER-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 542.54, ALogP 2.88, HBA 7, HBD 1, PSA 129.93, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: INCRHHCQVBHDDR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 397.45, ALogP 1.52, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): CC1CCN(C(=O)CCCNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: JNQZBYPOJQLIEU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 411.48, ALogP 1.77, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: ZIJDCZUEDKMDSU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.1, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: OSBGWEUGEPMBFO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 2.05, HBA 6, HBD 1, PSA 126.69, QED 0.41
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: APLQVCRIHFLBPX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.5, ALogP 2.49, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CJDHADWSDOFIRJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 449.53, ALogP 2.16, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CN(CC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: ODWVTFODQGMPAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 1.66, HBA 6, HBD 0, PSA 117.9, QED 0.52
Compound (SMILES): CCCN(C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: JTYDGZSJXQUHMI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 433.49, ALogP 2.51, HBA 6, HBD 0, PSA 117.9, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: NPCCBYVLUVKMML-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of TRalpha-LBD (unknown origin) interaction to texas red-labeled SRC2-2 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 1.73, HBA 6, HBD 0, PSA 117.9, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: LLCGJLKPEHQSDW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.38, ALogP 4.96, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3cccs3)n2n1
InChIKey: RCGGIPXUVITGDY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cccs4)n3n2)c1
InChIKey: LTQSXCVWJSGOEL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.4, ALogP 5.02, HBA 6, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3ncc(-c4cccs4)n3n2)c1
InChIKey: UFDDCZGSWBHPKB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3cnc(-c4cccs4)n3n2)c1
InChIKey: YIESIEFBLJLBBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3ncc(-c4cccs4)n3c2)c1
InChIKey: UHCNWUZLSUYIHK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4215 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.43, ALogP 6.23, HBA 4, HBD 0, PSA 17.3, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(Sc2cn3c(-c4cccs4)cnc3cn2)c1
InChIKey: ALDZLUIMSAHBFU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.42, ALogP 5.63, HBA 5, HBD 0, PSA 30.19, QED 0.46
Compound (SMILES): COC(=O)C(C)Sc1ccc2ncc(-c3cccs3)n2n1
InChIKey: YLJAVFRABAJJBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.41, ALogP 3.11, HBA 7, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccn[nH]4)n3n2)c1
InChIKey: BRDOAWGYRPJGAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.34, ALogP 3.68, HBA 6, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: FNLMPHGDHHKTMV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4nccs4)n3n2)c1
InChIKey: ZWQGJRJPALBDEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4cscn4)n3n2)c1
InChIKey: GBGIXYSLUFXYBV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.39, ALogP 4.42, HBA 7, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4sccc4Br)n3n2)c1
InChIKey: BDPNYZMXGYYYMP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.3, ALogP 5.79, HBA 6, HBD 0, PSA 43.08, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc(Sc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: OJDUYQRMAQCOHH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.36, ALogP 4.36, HBA 6, HBD 0, PSA 55.97, QED 0.53