lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)cc1
InChIKey: NAWFSYJHWXDCRX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CC(C)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)o1
InChIKey: BQLRBKOSMPMTHN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.83, ALogP 5.67, HBA 3, HBD 2, PSA 79.54, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: SDJNUZPGKIRCNC-CALCHBBNSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 450.5, ALogP 2.89, HBA 7, HBD 2, PSA 131.78, QED 0.59
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: LACOOZTUQWYEIZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 146.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 480.95, ALogP 5.41, HBA 6, HBD 2, PSA 98.38, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCCC3)n2n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZRYVEHSWKWGJPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 338.39, ALogP 3.01, HBA 4, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-OYPUMOIUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC1(C)COC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)Cc1ccccc1)C4(C)C)C(=O)N2
InChIKey: HEKXXBJWLHMBLC-BZBFZXGJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.66, ALogP 1.32, HBA 7, HBD 3, PSA 157.7, QED 0.43
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOC3(C)CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: HOUFSBOLUUKSEG-UQAPSZLLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 879.97, ALogP 4.38, HBA 15, HBD 2, PSA 175.15, QED 0.15
Compound (SMILES): CCc1cc(-c2cccs2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: ZERHWZVMDKVJFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 348.48, ALogP 5.03, HBA 5, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): c1ccc(CCN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIKey: CXRWTCBTVWMLGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.49, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOc1cc(N)ccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: OKEWJRSOKIRQDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.55, ALogP 4.92, HBA 4, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BWQZWYIPWGGCGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 564.8 nM (pChEMBL 6.25)
Descriptors: MW 552.56, ALogP 3.08, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3CC3)cc21
InChIKey: GCBXFOPMXHONKA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.53, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C)cn4n3)n2)CC1
InChIKey: BTXOSXTXPAKSMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.57, ALogP 3.45, HBA 10, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): NC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: BXOCMSGWLJIEFQ-UHNVWZDZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 218.02
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2Cl)c1Cl
InChIKey: NELHRMMAHCZZFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 533.49, ALogP 5.9, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): COc1ccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)c(C)n1
InChIKey: UHQNMMUXBWBOIQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.38, ALogP 3.75, HBA 11, HBD 0, PSA 114.77, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)Nc2nc(-c3c(F)cccc3F)cs2)[C@H]2C=C[C@@H]1C2
InChIKey: MXZNYVGFDHBLPN-DZLLMUEISA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2NCCO)c1
InChIKey: UKEQHZVLUKPYOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 519.51, ALogP 2.42, HBA 7, HBD 5, PSA 150.95, QED 0.18
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NCc1ccccc1
InChIKey: REZSJMFWRQTHOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.42, ALogP 3.97, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CCc1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: LOUJGDKFWBMASD-VQTJNVASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 499.59, ALogP 3.65, HBA 10, HBD 1, PSA 90.97, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCCC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: QBWVYUPDJXFTKP-NVHISFTKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 868, ALogP 5.58, HBA 14, HBD 2, PSA 165.92, QED 0.11
Compound (SMILES): COc1ccccc1-c1csc(C(=O)NOCCCCCC(=O)NO)n1
InChIKey: GPWBFLZBEHDSEJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CN(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C[C@H]1CC[C@H](n2cc(NC(=O)c3cnn4ccc(N5CCNCC5)nc34)c(C(F)F)n2)CC1
InChIKey: JRIMCBDHDPCIQH-SNOFGSQBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 844.97, ALogP 3.86, HBA 15, HBD 3, PSA 177.95, QED 0.1
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: NINZBHSURBKSNK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 723.76, ALogP 3.63, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5C)c4cn3)n2)CC1F
InChIKey: LIMFPAAAIVQRRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 556.71, ALogP 4.32, HBA 9, HBD 1, PSA 100.55, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: SHITURDYJMCSJS-YUOMSFILSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to Fc-tagged human TrkA extracellular domain by SPR method
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1658.95
Compound (SMILES): COc1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)cc1O
InChIKey: ASEZKDWVJBNPNQ-MUVIMXQCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 584.62, ALogP 3.68, HBA 11, HBD 4, PSA 145.53, QED 0.26
Compound (SMILES): Cc1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIKey: XIBYMKUWLQLNLC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.43, ALogP 4.37, HBA 5, HBD 2, PSA 70.9, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: GVINSAUKAXLOGA-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.98, ALogP 5.13, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): Cn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC(F)(F)F)cc3)ncc21
InChIKey: OCBHGTRWHQJUIG-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1311.5 nM (pChEMBL 5.880000114440918)
Descriptors: MW 509.51, ALogP 5.35, HBA 6, HBD 1, PSA 80.1, QED 0.37
Compound (SMILES): CN1CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C1=O)C3(C)C
InChIKey: KDAZOFZEOLDSOK-NJWJYKKWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.57, ALogP -0.08, HBA 6, HBD 3, PSA 151.71, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3C(=O)c4ccccc4C3=O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FIJKJEZVXVXGDD-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 805.97, ALogP 8.38, HBA 10, HBD 0, PSA 150.42, QED 0.14
Compound (SMILES): CC(C)CNC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VUSCVWLUKLWUAW-RUCRIFKGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 540.88, ALogP 8.1, HBA 2, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): CN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIKey: GYBOWEMHOJATJP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.01, ALogP 4.11, HBA 7, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(N(C)C)nc34)sc2c1
InChIKey: QBYFRGIGGUTARY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.89, ALogP 4.94, HBA 6, HBD 0, PSA 51.14, QED 0.5
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CCCN)cc1
InChIKey: WQPRKRKPLXCXKO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: BTLSAEZNSUDGFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 519.42, ALogP 4.83, HBA 5, HBD 3, PSA 95.86, QED 0.13
Compound (SMILES): O=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCOCC1
InChIKey: YKWHALHXTMWCPC-PHIMTYICSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant C-terminal flag-tagged full length human HDAC6 (1 to 1215 end residues) by fluorescence based analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 283.4, ALogP 0.85, HBA 5, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)c1cc(Cl)c(OCCN(C)C)c(Cl)c1
InChIKey: SHNRGNNBAZYXEK-XTQVFSAZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6xHis-tagged SARS-CoV-2 3CLpro using DKE as substrate preincubated for 60 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 28190 nM (pChEMBL 4.550000190734863)
Descriptors: MW 621.57, ALogP 2.13, HBA 7, HBD 3, PSA 143.87, QED 0.34
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc(C3(NC(=O)c4ccccc4CNC(=O)CNC(=O)/C=C/C(=O)N4CC(F)(F)C4)CC3)c2)n1
InChIKey: OYMZTVHFLULJDJ-CMDGGOBGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 670.72, ALogP 3.16, HBA 8, HBD 3, PSA 143.25, QED 0.2
Compound (SMILES): Cc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIKey: HOHYEMLUXLUALK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 233.29, ALogP 2.75, HBA 3, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTFQISCKDQKNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 280.25, ALogP 1.53, HBA 4, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1O
InChIKey: XWOXMEBHFCLRDN-PFHKOEEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.37, ALogP -0.62, HBA 11, HBD 5, PSA 177.87, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: AXMMOBNDPFRHNF-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 383.41, ALogP 4.24, HBA 6, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NCCCCCCCC(=O)NO)nn4)cc3)n2)cc1
InChIKey: VXWJMOXSXYTIEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 621.72, ALogP 3.48, HBA 11, HBD 5, PSA 193.12, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1Cl)c1ccc(F)cc1
InChIKey: XAEXHZPHGIGRMB-ZZXKWVIFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 429.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 308.69, ALogP 3.49, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(-n2cc(CC3(Cc4c[nH]c5ccccc45)C(=O)OC(C)(C)OC3=O)nn2)cc1
InChIKey: TXLOSRUNHDMUGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 460.49, ALogP 3.36, HBA 8, HBD 1, PSA 108.33, QED 0.35
Compound (SMILES): Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YRKQXIQAZKLKLD-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.28, ALogP 3.8, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): CN(C)CCOc1c(Cl)cc([C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C)cc1Cl
InChIKey: PPYXPCFEKICTHQ-VZKZJYJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 630.8 nM (pChEMBL 6.199999809265137)
Descriptors: MW 675.54, ALogP 2.67, HBA 7, HBD 3, PSA 143.87, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2cn(-c3ccc(F)cc3)nn2)ccc1Cl
InChIKey: FKAYDQLWWORSDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 409.83, ALogP 1.64, HBA 6, HBD 2, PSA 119.97, QED 0.66
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2(F)F)n1
InChIKey: UBVJLPOPRDQBPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.42, ALogP 3.9, HBA 6, HBD 1, PSA 86.84, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)noc2n1
InChIKey: WDEIESSJLFBQAN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: OQMKEJGCDGJAKK-WVGQAWGZSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): N[C@@H](CNC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccccc1
InChIKey: ZGIAIFNUCVDKMZ-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.81, ALogP 3.16, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: MZQCLGFIRPFSPG-UIDYPRJRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 515.6, ALogP 4.37, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VCECVKDSBZGOQR-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOCCOCCOCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: JPMKHGWASFHLQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.336 nM (pChEMBL 8.869999885559082)
Descriptors: MW 921.02, ALogP 3.33, HBA 17, HBD 4, PSA 229.7, QED 0.05
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCCC3=O)ccc2c1=O
InChIKey: HDAPOCNSNYRDDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.56, ALogP 4.49, HBA 5, HBD 1, PSA 84.3, QED 0.55
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: BEBMLMFMLFLSCQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1099.69 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.5, ALogP 5.47, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CC(C)c1onc(-c2ccc(Cl)cc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: SVMHNAUKICUHNT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CNC43CCOCC3)c21
InChIKey: GZBFHZXQRAIYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 11.73 nM (pChEMBL 7.929999828338623)
Descriptors: MW 470.51, ALogP 3.63, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): CNC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: BUZGBQVQHQDFHY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 366.38, ALogP 0.53, HBA 6, HBD 4, PSA 132.63, QED 0.5
Compound (SMILES): CN(C)C(=O)NCc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)nnc1OCCN1CCS(=O)(=O)CC1
InChIKey: CZQBBEGXFJHIEJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to PKMYT1 (unknown origin) assessed as dissociation constant
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 676.59, ALogP 2.72, HBA 12, HBD 2, PSA 164.54, QED 0.27
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1cccc(-c2cccc3ccccc23)n1
InChIKey: FVCCIRUWINFDDY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.37, ALogP 5.13, HBA 3, HBD 2, PSA 79.29, QED 0.49
Compound (SMILES): CN(C)C(=O)c1sc(-c2cccc(F)c2)cc1NC(N)=O
InChIKey: ZXBMKOZVYVFSRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.35, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.91
Compound (SMILES): Nc1ncc(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: CRSNMHAXKLAPIZ-JTQLQIEISA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.37, ALogP 0.04, HBA 7, HBD 7, PSA 216.6, QED 0.31
Compound (SMILES): Cc1ccc([C@@H]2CN(C(C)(C)C)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: UCVCNZHSJLJZPZ-UVMMSNCQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 617.73, ALogP 6.63, HBA 4, HBD 1, PSA 64.09, QED 0.38
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCCC3)C43CCOCC3)c21
InChIKey: DHVIPLWEHQQKPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 567.67, ALogP 4.44, HBA 8, HBD 2, PSA 87.03, QED 0.36
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: VPFVSVYEZRQCSG-VIFPVBQESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 343.31, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.9
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(N)C2)c(Cl)c1Cl.Cl
InChIKey: IYDUZCIALHYZIU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2NC(=O)C1
InChIKey: RAXBTIVXNAENEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 666.07, ALogP 3.41, HBA 10, HBD 5, PSA 186.32, QED 0.18
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: FXEQHLBDTXHELP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.52, ALogP 1.62, HBA 9, HBD 4, PSA 158.74, QED 0.44
Compound (SMILES): O=C(NC1CC1)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: VBAQPWJMGFCIKG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.42, ALogP 1.07, HBA 6, HBD 4, PSA 132.63, QED 0.48
Compound (SMILES): CO[C@H](C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)c2ccc(C3CCN(C)CC3)cn12
InChIKey: QBAWFDHSRODAQV-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.48, ALogP 4.51, HBA 6, HBD 1, PSA 68.68, QED 0.66
Compound (SMILES): CCC(O)(C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1)CC
InChIKey: ZUXFXFVSQZIRJS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): Oc1ccccc1NC1CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: HVHLHNPODWOKAW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCN(C)CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: MCCJVYDGXOPZOY-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 773.02, ALogP 7.72, HBA 10, HBD 0, PSA 119.52, QED 0.14
Compound (SMILES): Cn1cnc2cc(-c3ncc4c(cc(CN5CC[C@H](N)C5)n4C)c3-c3ccc(C#N)c(F)c3)ccc21
InChIKey: CJUIQWHGBHYRSA-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 301.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.56, ALogP 4.34, HBA 7, HBD 1, PSA 88.69, QED 0.41
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)c2C)n1
InChIKey: SQVJNCMFFABTGZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 498.58, ALogP 4.72, HBA 8, HBD 3, PSA 97.76, QED 0.29
Compound (SMILES): C[C@@H]1CCc2c1cc(C(=O)Nc1ccc(F)cc1)c1nncn21
InChIKey: DWDZCCPBMWDDFU-SNVBAGLBSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 310.33, ALogP 3.17, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C(C)(C)C)cc1
InChIKey: YBQLYJLJXQQQAV-RSDZPJTLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 872.02, ALogP 6.28, HBA 9, HBD 5, PSA 182.3, QED 0.1
Compound (SMILES): CC(C)c1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: XVFPNIFIISJQBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 509.56, ALogP 5.68, HBA 5, HBD 3, PSA 109, QED 0.28
Compound (SMILES): COc1ccnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)n1
InChIKey: YNBQIECFMRWYTH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.23, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCc1ccccc1
InChIKey: BQUMZUPRTNFEBW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 160.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 325.33, ALogP 1.14, HBA 6, HBD 3, PSA 112.76, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: QKGZBDSHGPNLMO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.92, ALogP 7.06, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): C[C@@H](/C=C/[N+](=O)[O-])NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
InChIKey: HNFNCMUJCWBQPN-BSODZPPDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 442.43, ALogP 2.73, HBA 7, HBD 2, PSA 153.71, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NCCOCCO)n2ncc(-c3ccccc3)c2n1
InChIKey: MGORAXNQDKDMPO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.45, ALogP 3.11, HBA 6, HBD 2, PSA 71.68, QED 0.64
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: GWJVNXZJSVXKGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(Cl)cc1Cl
InChIKey: KQMPYPUEXZIKFX-ONEGZZNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 306.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 394.04, ALogP 5.31, HBA 4, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cn1
InChIKey: XCVCXXGRAFSECX-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 705.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.53, ALogP 4.15, HBA 6, HBD 1, PSA 83.76, QED 0.52
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCN
InChIKey: ZBBSESORANXTLH-RYSHCBBCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 715.86, ALogP 0.13, HBA 8, HBD 9, PSA 244.86, QED 0.07
Compound (SMILES): NC(=O)CN(c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(N)cc2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: XISCKSSBENNAQD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Keap1 (unknown origin) by fluorescence anisotropy assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.65, ALogP 1.78, HBA 7, HBD 3, PSA 186.96, QED 0.24
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CNC5)C4)ccc23)c1
InChIKey: ZNVLZNINGWWEMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523.1, ALogP 4.56, HBA 5, HBD 3, PSA 81.31, QED 0.41
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: YFFNZKMKCKDCJL-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 481.44, ALogP -1.29, HBA 12, HBD 8, PSA 276.94, QED 0.15
Compound (SMILES): C=C(C(=O)Nc1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIKey: OPTHMWBILGYNBV-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 291.27, ALogP 4.41, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(CCCCCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccccc1)C2)NO
InChIKey: QFQWEVFFMQSVCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.55, ALogP 4.69, HBA 4, HBD 2, PSA 74.57, QED 0.29
Compound (SMILES): C=CCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: IHSJPSDYGOLBRI-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.33, ALogP 3.38, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: VSRZZRLJTGAQIB-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.45, ALogP 3.54, HBA 3, HBD 3, PSA 84.22, QED 0.65