lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4ncccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: GXBOVOREBATSLD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 965.1, ALogP 4.14, HBA 14, HBD 2, PSA 201.71, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)NO
InChIKey: UUKZNFKOTQMWDJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc as substrate
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.58, ALogP 4.21, HBA 7, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cccnc4-c4ccc(F)nc4)CC3)C2)C1
InChIKey: JMDAOFRTLSUSCK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Modulatory activity at M3 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.42, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: VOYTYYKXZFWRTH-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by SyncroPatch 384i/384 automated patch clamp method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 483.96, ALogP 3.82, HBA 7, HBD 3, PSA 110.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Br)cc43)C(=O)N2C2CC2)cc1
InChIKey: MIMGIDPGUZKVJN-WPVBHTSVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 240.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3O)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: PZHIPMHVJJVELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.56, ALogP 1.77, HBA 7, HBD 4, PSA 172.89, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C)COC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: HOQJLCVQELPFGT-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UFZILFVJTHXTGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: HAPFHALSLAJARQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.47, ALogP 1.79, HBA 7, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(C3CC3)cc2[nH]c1=O
InChIKey: DNSFMHRAKCZUGN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of recombinant human full-length PKMYT1 expressed in insect cells measured after 15 mins by ADP-glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.34, ALogP 3.07, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VTMYTKVXWPETQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.31, ALogP 1.11, HBA 5, HBD 1, PSA 78.01, QED 0.91
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)c2)[nH]1
InChIKey: DBLFPZMZQSDENE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 722.87, ALogP 7.13, HBA 9, HBD 5, PSA 138.51, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: PPPFTXGZZMYUJQ-LSDHHAIUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 304.39, ALogP 2.5, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1C
InChIKey: BLPAANDOYZDCMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COCCOc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: UKNJHRXYBPKQDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.51, ALogP 5.6, HBA 6, HBD 2, PSA 107.23, QED 0.28
Compound (SMILES): CC(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(F)cc2C(=O)O)o1
InChIKey: NHSIOYLSAIRKOM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.38, ALogP 5.16, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: AXMLAOCXALIIRY-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 525.61, ALogP 2.86, HBA 9, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccccc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: KXZSRACEQIYWQK-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 599.65, ALogP 2.43, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: POODMQRETKLDHW-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK2 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(N(C)C(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: NRBUPMVPVXUHGG-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 532.65, ALogP 1.82, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: BKYDUWBNJIRNBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 739.86, ALogP 8.08, HBA 9, HBD 5, PSA 161.57, QED 0.08
Compound (SMILES): Cc1ccnc2c(-c3ccc(Cl)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: LIQFPBBBSNQGAP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)CCCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cn2)c2c(N)ncnc21
InChIKey: JDDRKTVCZSEINE-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 872.05, ALogP 5.08, HBA 15, HBD 2, PSA 206.74, QED 0.11
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)C(O)CO
InChIKey: NIROIJCUUGXFRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MZSKVJFAJBELCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 444.5, ALogP 2.41, HBA 9, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CC#CCn1cc(N(CCC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: BDLLCSYPMZVEEB-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: Inhibition of TGFbeta-stimulated SMAD3 phosphorylation in human A549 cells preincubated for 1 hrs followed by human TGF-beta1 addition and measured after 30 mins by Western blot analysis
Measurement: IC50 = 286.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccsc2)cs1)NO
InChIKey: FCQATAMWPKTAHB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BTVXCSGUPUHFFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 568.72, ALogP 4.02, HBA 9, HBD 3, PSA 152.79, QED 0.31
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM2
Assay: Inhibition of rat SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Agonist activity at recombinant human GluN1/2C expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cncc21
InChIKey: WPTZSFKIESNKBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.47, ALogP 2.1, HBA 9, HBD 2, PSA 124.08, QED 0.49
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): CC(F)(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GLDUDEBNWQVOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 3.32, HBA 6, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(C(C)(C)C)ccc2OC1
InChIKey: ZGKHLOUEBQRUQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.12, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-ZBJDZAJPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: RUMQYEUDCFUZCJ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1979.24
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in wild type human HCT-116 cells assessed as inhibition of S-adenosylmethionine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(OC)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNNWBWXPBPIINH-XRUXVDJSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.54, ALogP 1.98, HBA 8, HBD 3, PSA 143.19, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-Y/Cyclin-dependent kinase 16 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK16/CyclinY (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal human Gal-8 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)CCl)cc1
InChIKey: BJTGEFXCGDAAQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.71, ALogP 1.45, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPZJHUWUXKEHNU-KXFZGPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity at rat MOR expressed in HEK293 cells coexpressing Glo-Sensor22F assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by Microplate reader assay
Measurement: IC50 = 379.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using quinidine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged recombinant full-length human HDAC2 (1 to 488 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCCC(=O)NO
InChIKey: UUKZNFKOTQMWDJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 458.58, ALogP 4.21, HBA 7, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 171.33 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cccnc4-c4ccc(F)nc4)CC3)C2)C1
InChIKey: JMDAOFRTLSUSCK-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.54, ALogP 3.42, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: PPPFTXGZZMYUJQ-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 304.39, ALogP 2.5, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged recombinant full-length human HDAC2 (1 to 488 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccccc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: KXZSRACEQIYWQK-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 599.65, ALogP 2.43, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: VMDXASVWCIIOGJ-UANKQKGFSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 3546.19
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNalpha-induced STAT1 phosphorylation in human PBMC cells incubated for 4 days
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)CCCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cn2)c2c(N)ncnc21
InChIKey: JDDRKTVCZSEINE-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 872.05, ALogP 5.08, HBA 15, HBD 2, PSA 206.74, QED 0.11
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MZSKVJFAJBELCF-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.5, ALogP 2.41, HBA 9, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BTVXCSGUPUHFFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.72, ALogP 4.02, HBA 9, HBD 3, PSA 152.79, QED 0.31
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Binding affinity to human SARM1 assessed as dissociation constant by SPR analysis
Measurement: Kd < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Agonist activity at recombinant human GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Displacement of tracer K-5 from TYRO3 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: EC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): CC(F)(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GLDUDEBNWQVOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.48, ALogP 3.32, HBA 6, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-ZBJDZAJPSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in wild type human HCT-116 cells assessed as inhibition of PRMT5-mediated symmetric demethyl-arginine (SDMA) level
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of Erk8 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Gal-9 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using ketoconazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)c(F)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FAEDJDPMQDTKKD-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 635.63, ALogP 2.7, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 140.75 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: KXDWQWPLUBDDIU-MYLNTLEBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 808.07, ALogP 1.39, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccc(C(F)F)c4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: UZUWMPNBECRTLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.87, ALogP 5.29, HBA 6, HBD 0, PSA 76.8, QED 0.27
Compound (SMILES): CC(C)(C)CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: KXFPKSRJLCRJRO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.57, ALogP 1.76, HBA 10, HBD 3, PSA 133.98, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of GM-CSF induced STAT1 phosphorylation in human PBMC cells incubated for 4 days
Measurement: IC50 > 3848 nM (pChEMBL 5.414999961853027)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92