lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: HHGUNGVEJLDYGP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): O=c1c(NCCc2ccccn2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: WBYHMSKHYQGYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 327.77, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: JICRZZDQGWWCNT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.65, ALogP 5.15, HBA 7, HBD 3, PSA 122.28, QED 0.14
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccc3)cs2)cc(NS(C)(=O)=O)c1
InChIKey: HQXQOBUBAIMTKN-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Binding affinity to human DHX9 assessed as dissociation constant measured for 360 sec by SPR analysis
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CC4CCOCC4)nc3)n2)cn1
InChIKey: OQGQACWBEXXOIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.61, ALogP 3.7, HBA 8, HBD 0, PSA 89.27, QED 0.41
Compound (SMILES): Clc1cccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCc2c[nH]cn2)c1
InChIKey: TUAWBSOVVWXXMB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.96, ALogP 5.12, HBA 5, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccccc3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NYTAEGSTZWATJJ-VNEALKQTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.49, ALogP 2.53, HBA 7, HBD 3, PSA 110.08, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc6sccc6c5)ncc34)cc2)CC1
InChIKey: LWAKKPBTFDMTBN-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.75, ALogP 6.28, HBA 8, HBD 2, PSA 69.45, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: IELWYXKPCIYZGS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.63, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOC[C@H]2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-QFIPXVFZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsome using hydroxybupropion as substrate preincubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: UBTQOOLXSYFXMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 606.68, ALogP 6.37, HBA 6, HBD 3, PSA 120.08, QED 0.18
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2C)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MWRXBFIQBUCCDW-MFKUBSTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 383.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.53, ALogP 2.05, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OCC3)cc1
InChIKey: YGIVKFGVFMMLGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.17
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)cc2c1
InChIKey: TURDJRKWZMHVRY-BFVSIRNMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Binding affinity to Hepatitis C virus genotype 1b NS3 protease assessed as inhibition constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 773.95, ALogP 6.66, HBA 10, HBD 4, PSA 168.42, QED 0.17
Compound (SMILES): Cc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: ZVDDRJPLZLMVNA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 458.99, ALogP 5.61, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C1CC(Cc2ccc(C(=O)NO)cc2)C1
InChIKey: JCCMVBSQBIPXKL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.53, ALogP 3.73, HBA 6, HBD 3, PSA 112.9, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: YICLHOQBVMCSTP-ZFWWWQNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.42, ALogP 1.82, HBA 6, HBD 2, PSA 74.56, QED 0.73
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUINKYZAUBLPR-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.88, ALogP 4.31, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CCN2CCS(=O)(=O)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UHXOXVLJQGRMPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta 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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 659.74, ALogP 3.46, HBA 12, HBD 2, PSA 160.68, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1
InChIKey: ZYPZTXUDFKPFDZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): S=C(SSc1ccccc1)N1CCCC1
InChIKey: DSEBBDGBFYEDFV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.43, ALogP 3.81, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: BCVAPGYUPRHFAH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: XXZFDQPPLKUBBR-NNUKFRKNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.38, ALogP 4.94, HBA 4, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: RTSTYWHXRGWCRL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.42, ALogP 2.66, HBA 5, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Cl)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AKPNUIHRMDQENS-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 306.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.95, ALogP 2.4, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(F)c(F)c2)CC1
InChIKey: WZBCMNLNJDYGQO-DHZHZOJOSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.46, ALogP 4.56, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1)NO
InChIKey: QUKRZEBFEQTYJK-VESHTZQJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: QSHWBKICAMZWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.48, ALogP 4.81, HBA 4, HBD 3, PSA 88.05, QED 0.44
Compound (SMILES): O=C(Cc1nnn[nH]1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: IYGAUNRLORARTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.35, ALogP 0.22, HBA 6, HBD 1, PSA 104.31, QED 0.86
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)cc1
InChIKey: DVXUOFNBDSWKOH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 767.82, ALogP 3.25, HBA 12, HBD 5, PSA 205.75, QED 0.06
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C5CC5)cc5ncccc45)cn2)C3)cn1
InChIKey: FRZUSHXMWJHJNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.57, ALogP 4.44, HBA 7, HBD 0, PSA 67.27, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CC[C@@H](N(C)C)C4)cc3OC)n2)c2ccccc21
InChIKey: XBVQISMCXPSCBG-UAJIRTNRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 511.63, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc3c(-c4ccc(F)c5[nH]ncc45)c(N)c(=O)[nH]c3c2)cc1
InChIKey: GQHFJDVSIFLECJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.45, ALogP 3.56, HBA 5, HBD 3, PSA 120.76, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(CC)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: OGAKMYCVEVZKPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.42, ALogP 3.51, HBA 5, HBD 1, PSA 89.21, QED 0.78
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1ncc2c(N)ncnc21
InChIKey: KLJKMWQIRJGZBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta 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 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.41, ALogP 3.79, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl
InChIKey: XIAXMDTUNCXJRG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 501.93, ALogP 3.65, HBA 7, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(C(C)(C)O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: XOBSYLUTTSAWQU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 6132 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.68, ALogP 3.36, HBA 9, HBD 2, PSA 99.51, QED 0.41
Compound (SMILES): CCCN1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1.Cl
InChIKey: KNYRIDBISBQVJG-QFOGJQNBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 593.17, ALogP 4.91, HBA 8, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2Cl)NC(=O)CCC3)n1
InChIKey: HVYZCWPELPPEDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.91, ALogP 3.63, HBA 5, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2cccc(Cl)c2)cn1
InChIKey: QMNWVTZDJYYZOV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-1 from full length rat hippocampal membrane GluN1/GluN2A assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.83, ALogP 3.51, HBA 6, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): S=C1Cc2cc(Br)ccc2N1
InChIKey: LYQRCKUBUCCOIE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtide as substrate incubated for 10 mins by 66-mer LC-MS analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1O
InChIKey: FZXKJDFRJTXBAI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.25, ALogP 2.71, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cn3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: CCUNBXJBACPZMH-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.51, ALogP 4.16, HBA 7, HBD 3, PSA 86.2, QED 0.63
Compound (SMILES): COc1cccc2c(N3CCC(C#N)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: GQVDKPVYFCQJQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch automated patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.46, ALogP 1.02, HBA 7, HBD 2, PSA 145.13, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: KDARTBDTUFPSJY-HQQJGFCBSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 720.73, ALogP 3.98, HBA 7, HBD 4, PSA 165.58, QED 0.25
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UOVVJNLEJYZVJE-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YJKNEIBQEDRQST-UEXGIBASSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 551.67, ALogP 3.26, HBA 10, HBD 2, PSA 134.4, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: PNOJELYFZBJMEM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.68, QED 0.33
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: WOGAVKOQNHDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor W742C mutant in human HEK293T cells cotransfected with MMTV-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.46, ALogP 4.21, HBA 7, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Cl)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: PIRNNDWBWNIVRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 616.1, ALogP 5.37, HBA 10, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccccc3)c2-c2ccccc2)cc1
InChIKey: JOXKVYXJXOROKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 433.49, ALogP 3.83, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CNHYGFDIGRVRTH-KVSWJAHQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.98, ALogP 5.06, HBA 5, HBD 2, PSA 101.62, QED 0.25
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SYKRKPBLEITCOH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Binding affinity to full length GFP tagged CDK4/cyclin D3 (unknown origin) overexpressed in HEK293T cells assessed as dissociation constant by MST analysis
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 599.67, ALogP 3.83, HBA 9, HBD 1, PSA 120.86, QED 0.47
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CCC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)C2)c1C
InChIKey: UVNAQQPABKPMPH-IBGZPJMESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): C#CCOc1cccccc1=O
InChIKey: VIMQVALCJUNZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 1.06, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(C(=O)/C=C/c3cc(Br)ccc3F)cc2)CC1
InChIKey: SSPUPPCXLFOKRQ-RUDMXATFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.3, ALogP 4.24, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4cc(F)ccc4o3)CC2)cc1
InChIKey: SCTQJXIPZXVPMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA2 (unknown origin) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometry
Measurement: IC50 = 4098 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.53, ALogP 3.77, HBA 5, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: XBFRMFRIQGETMR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 3.84, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): O=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Nc1ccc(F)cc1
InChIKey: IUQKDKFEPOCKFE-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.37, ALogP 3.63, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CN(C)CC[C@@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: MGZWPQMXDHDNNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.44, ALogP 1.8, HBA 8, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): Cc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: GSCMXDMDAVSJGU-GNXQHMNLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.51, ALogP 2.91, HBA 7, HBD 4, PSA 104.1, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)NC(SCCCSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)n2-c2ccc(Cl)c(Cl)c2)=NC1c1ccc(Cl)cc1
InChIKey: IFFNXAGFWIBYAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate by fluorometric method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 817.1, ALogP 11.65, HBA 9, HBD 2, PSA 84.2, QED 0.1
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CUSADZJTBLAVNG-DCHHJFKFSA-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): CCc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: DNRQEQIMNNTGGF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 302.35 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.61, ALogP 4.99, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3F)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CVDAXHGZPXXJKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 560.41, ALogP 4.74, HBA 6, HBD 3, PSA 128.34, QED 0.31
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: SMSJZMLYKAVJSR-FZMZJTMJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 377.37, ALogP 2.8, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): CCc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: DRNMVUQKFQVVHB-UAPYVXQJSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.54, ALogP 3.36, HBA 7, HBD 4, PSA 94.99, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1OC
InChIKey: BWUVRFIQLNQAMO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human His-tagged ACE2 (18 to 740 residues) using ACE2 fluorogenic substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 3.49, HBA 6, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: QOKKDKNMZGDVHI-DHZHZOJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.92, ALogP 5.07, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)s1)CO2
InChIKey: YUIFYZGDBVNZFC-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 387.46, ALogP 3.59, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HMGFMXSGOIKVJA-LJDVJVEBSA-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 790.1, ALogP 3.33, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): COc1ncc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)cc1C
InChIKey: VXADWZCMMBPIGM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of alphaVbeta8 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.55, ALogP 3.91, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccccc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWADANURJJDILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C#N)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: OXZBUTGXMQPWII-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 360.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.51, ALogP 1.62, HBA 11, HBD 1, PSA 166.96, QED 0.31
Compound (SMILES): Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C#N)CC1
InChIKey: OYUCEQFRNJABJW-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.93, ALogP 3.32, HBA 10, HBD 1, PSA 117.39, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: VHVORGQOUOILSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor F877L/T878A mutant expressed in human PC-3 cells co-expressing ARR2PB-luc by Dual-Luciferase reporter assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): COc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: UYAVSNOGYWABKL-JSGCOSHPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCC2CCN(CCCCCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCCCCN3CCC(CNC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: VVAWLNVSIDNTLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1BR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.41
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: KNWNPZDEIIKBQN-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 571.61, ALogP 4.5, HBA 9, HBD 1, PSA 115.77, QED 0.25
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(F)F)c4)CC3)C2)C1
InChIKey: PZONTIOFLBZAIH-GOSISDBHSA-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 478.52, ALogP 3.61, HBA 7, HBD 0, PSA 66.73, QED 0.65
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): CN1CCC(c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: NANNOOWDAMXBAV-UAPYVXQJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.41, ALogP 5.05, HBA 6, HBD 3, PSA 73.31, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XWWJBYTUKGIAIL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in human HEK293T cells assessed as inhibition of antigen cross presentation by measuring IL-6 production incubated for 17 to 19 hrs in presence of SIINFEKL peptide by ELISA analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): CN1CCC(c2cnc(Nc3cccc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XRBVTYPGAOYVLW-UAPYVXQJSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.97, ALogP 4.4, HBA 6, HBD 3, PSA 73.31, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 T315I mutant (unknown origin)
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: FVICRBSEYSHKFY-JYQNNKODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 811.07, ALogP 5.61, HBA 12, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: ACBLXJAGDZGQPR-HNNXBMFYSA-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 448.53, ALogP 1.8, HBA 8, HBD 2, PSA 119.39, QED 0.54
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-UHFFFAOYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)[C@@H](CC(=O)COC2CC(C)CCC2C(C)C)Cc2ccccc2)C(N)=O)cc1
InChIKey: MJYPQMFZALMZMK-VEULNRFTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using pNPP as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 897.01, ALogP 6.37, HBA 7, HBD 6, PSA 214.22, QED 0.04
Compound (SMILES): CCCc1cc(=O)n(C)c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: VFHBSRMHKFRAHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 385.49, ALogP 2.98, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Plasmin (unknown origin)
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1
InChIKey: YZRHQNXMUZBFOG-KYDWWNIQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using diclofenac as substrate incubated for 6 mins by LC-MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 537.57, ALogP 3.26, HBA 8, HBD 1, PSA 119.04, QED 0.47
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(F)ccc2OC1
InChIKey: WLDWMZLKNRAUBQ-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 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc([S@](C)(=N)=O)c1
InChIKey: IIJWTXGHWFZLBF-JGCGQSQUSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.44, ALogP 5.63, HBA 5, HBD 2, PSA 92.14, QED 0.48
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2F)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: IENLYKHXDNQGPU-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 483.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: VPCWMOIIHNWVCH-AYWVHJORSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome incubated for 5 min in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.66, ALogP 2.25, HBA 6, HBD 2, PSA 117.33, QED 0.49
Compound (SMILES): CCC(c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-UHFFFAOYSA-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 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: NUKZOOHWBUYIJB-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in human HEK293T cells assessed as inhibition of antigen cross presentation by measuring IL-6 production incubated for 17 to 19 hrs in presence of SIINFEKL peptide by ELISA analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.83, ALogP 2.65, HBA 3, HBD 4, PSA 94.22, QED 0.35