lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1-c1nc(C(=O)NC/C=C/S(C)(=O)=O)c(C)[nH]1
InChIKey: BMASLCKBGQOLSH-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.44, ALogP 2.07, HBA 5, HBD 2, PSA 101.15, QED 0.78
Compound (SMILES): Cc1nc(Cc2ccc(C(C)(C)C)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: KTPMKLWIDFIMEX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.41, ALogP 2.19, HBA 5, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(=O)[C@H](O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIKey: NJJRZEJSNBQEKZ-HXKVFGNASA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 609.67, ALogP 4.1, HBA 9, HBD 3, PSA 128.12, QED 0.33
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cccc(S(C)(=O)=O)c3)nc3ccccc23)cc1
InChIKey: GYBMBRHVWDUUNO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.51, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(=O)O
InChIKey: IIBRCAOXJSUWDN-OKEDDIKYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 819.26, ALogP 2.11, HBA 9, HBD 6, PSA 241.27, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: XTJMYSNGUDZWQE-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 17.94 nM (pChEMBL 7.75)
Descriptors: MW 423.97, ALogP 3.74, HBA 7, HBD 3, PSA 110, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cc2ccc(-c3ccccc3)cc2)ncc1O
InChIKey: GRRPXBXETJDNDE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 2.25, HBA 5, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IQLGLZLIYUKSLY-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.27, ALogP 0.78, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): COc1cccc(/C=C/C=C2C(=O)NC(=O)NC2=O)c1
InChIKey: PRUVWDDWLWZGRX-HWKANZROSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)NO)c2c1
InChIKey: YSPJSCNUYWIYCW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.32, ALogP 2.44, HBA 5, HBD 4, PSA 99.27, QED 0.43
Compound (SMILES): c1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)n1
InChIKey: GMPHVOTWONBRGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.48, ALogP 5.17, HBA 8, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): CO[C@]1(C)[C@@H]2Oc3c(C)c(O)cc(C)c3C(=O)OC2=C(C)C(=O)[C@@H]1O
InChIKey: KMXWTZIYEQGIFH-JZXOWHBKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Reversible inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl
InChIKey: UJLLFFUDFMVGBN-SWMUMAEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467, ALogP 4.13, HBA 6, HBD 1, PSA 89.9, QED 0.34
Compound (SMILES): COc1cc2c(cc1OCCCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: JSAPHMOBNWDXNI-CFRMEGHHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to His-tagged PCSK9 (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 861.45, ALogP 8.28, HBA 8, HBD 3, PSA 113.02, QED 0.1
Compound (SMILES): CCOc1nc(Cl)cc2nn(CCC(=O)O)cc12
InChIKey: OGRAUAMWPNHZPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 269.69, ALogP 1.96, HBA 5, HBD 1, PSA 77.24, QED 0.84
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NC(CCCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: GWKXLRQUXFNFAS-YIUSCPJYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 772.95, ALogP 1.17, HBA 8, HBD 9, PSA 253.15, QED 0.03
Compound (SMILES): CCn1c(CO)nn(-c2nc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: OTVJNMGRFHZVRL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH followed by DHO substrate by DCIP dye absorbance based spectrophotometric analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 521.83, ALogP 3.45, HBA 8, HBD 2, PSA 111.27, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(C2CCNCC2)ncc1Cl
InChIKey: OEVYIGIAPVJKTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 72.31 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.93, ALogP 3.52, HBA 6, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCCC(CNC(=O)OC(C)(C)C)C3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1C
InChIKey: JLWVWDSJGMTSRT-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Binding affinity to eEF2K (unknown origin) assessed as dissociation constant measured by SPR analysis
Measurement: Kd = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 565.65, ALogP 3.58, HBA 8, HBD 1, PSA 115.53, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: DNGBDXKMMWDOSZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.52, ALogP 4.65, HBA 5, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)c(C(F)(F)F)n1
InChIKey: DFOVFSDLJULDBL-PPUGGXLSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 533.5, ALogP 5.6, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): O=C(O)CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: PUQZLEIDOIOWRT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 464.49, ALogP 3.29, HBA 7, HBD 1, PSA 113.58, QED 0.42
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC([C@H](O)[C@H](O)c4ccc(C)cc4)CC3)c2n1
InChIKey: NNEBZSDVZCUBGK-RPBOFIJWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.53, ALogP 3.43, HBA 6, HBD 2, PSA 78.71, QED 0.59
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SVJUWSFXQQQNRE-LGHDPPOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 164.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 488.45, ALogP 2.64, HBA 7, HBD 2, PSA 116.28, QED 0.62
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCCO)cc12
InChIKey: OTIPFAKBJNJTSR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.37, ALogP 2.04, HBA 5, HBD 4, PSA 99.27, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)c1cncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: RENRQDFGJVXHFX-YCSQPRECSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 578.47, ALogP 3.76, HBA 9, HBD 4, PSA 143.48, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc(-c3csc4ccccc4c3=O)on2)cc1
InChIKey: CTFFLTGYNNAYQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.39, ALogP 4.89, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: CPJBNLAYIANDAO-UNOMPAQXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.44, ALogP 0.67, HBA 5, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4cn[nH]c4)c3c2)c1
InChIKey: CZARTTYSTYGKTQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.31, ALogP 3.82, HBA 2, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C)nc3)CC2)s1
InChIKey: IBQCYHLSHJYSLG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 42.29 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1Cc1ccccc1
InChIKey: GSZGTNIQEFODJL-HZPCBCDKSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.34, ALogP 0.56, HBA 6, HBD 3, PSA 117.34, QED 0.71
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: JZLLFHHGSORGMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.49, ALogP 2.12, HBA 7, HBD 0, PSA 73.87, QED 0.65
Compound (SMILES): COc1ncc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KBCHOTAMCPATCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 696.74, ALogP 6.54, HBA 9, HBD 3, PSA 158.42, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: BJDFQXCGURAAEO-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 529.42
Compound (SMILES): Cc1ccc2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC[C@H](C)CC1)CC2=O
InChIKey: AMPRNTJGZKSNTF-ISOPCDAXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 358.48, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](OCC(F)(F)C(F)F)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
InChIKey: XOMDJRLPPWAUCS-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 765.82, ALogP 5.56, HBA 10, HBD 2, PSA 120.34, QED 0.17
Compound (SMILES): Cc1cccc(N2C(=O)C[n+]3ccccc3C2C(=O)Nc2ccccc2)c1
InChIKey: UTAKYQWRXRQYJA-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.42, ALogP 3.01, HBA 2, HBD 1, PSA 53.29, QED 0.73
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(CC)C(=O)c1ccc(F)cc1
InChIKey: KCZVEGTZBGPWTE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.57, ALogP 4.12, HBA 5, HBD 1, PSA 78.43, QED 0.47
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc3sccc3s2)c1
InChIKey: KJQTWBKTWMILFW-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.63, ALogP 5.81, HBA 5, HBD 3, PSA 53.16, QED 0.35
Compound (SMILES): N#Cc1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cc1F
InChIKey: IRQYQJGKMKTPCZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 473.34, ALogP 4.25, HBA 4, HBD 2, PSA 93.01, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIKey: REIQMCUFXUGRAE-JFLMPSFJSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 412.49, ALogP 4.72, HBA 6, HBD 1, PSA 65.1, QED 0.3
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: MAKVGZQJQPXOIX-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.39, ALogP 2.36, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: HNAJRGGYBUJETB-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.45, ALogP 4.99, HBA 5, HBD 3, PSA 80.47, QED 0.37
Compound (SMILES): Cc1nc2oc3c(N(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: UPKGELBHCFTNQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.73, ALogP 3.11, HBA 5, HBD 0, PSA 55.05, QED 0.68
Compound (SMILES): O=C(O)CCCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: LODAGNWFSQXRCS-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 435.38, ALogP 6.3, HBA 4, HBD 2, PSA 62.22, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Oc2cncc(Br)c2)cc1
InChIKey: BXBLULQCYFLIBI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 308.13, ALogP 3.07, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): OCc1nnn(Cc2cccc(Br)c2)c1CO
InChIKey: WOHREPIPUDABBB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.14, ALogP 1.07, HBA 5, HBD 2, PSA 71.17, QED 0.89
Compound (SMILES): O=C1NNC(/N=C\Cc2ccc([N+](=O)[O-])cc2)/C1=N\Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JGFRNXBXEIEBFN-UNSJSYENSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 469.46, ALogP 3.44, HBA 9, HBD 3, PSA 147.05, QED 0.21
Compound (SMILES): COCc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: RGFLJGVXNJNPOO-HSZRJFAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.154 nM (pChEMBL 9.8100004196167)
Descriptors: MW 786.76, ALogP 9.16, HBA 9, HBD 1, PSA 112.98, QED 0.13
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCSC1=S
InChIKey: FTQODFJTDYUYJV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.39, ALogP 1.56, HBA 5, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cccn4nccc34)C2)n1
InChIKey: XRGRGMAUGQQBKO-KESTWPANSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.59, ALogP 4.76, HBA 10, HBD 1, PSA 115.24, QED 0.28
Compound (SMILES): COc1cccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: UBPMBNBRKJYNBP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1)C1CCCCC1
InChIKey: UAPIAVGSKUUHSV-UZNNEEJFSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 589.74, ALogP 6.31, HBA 6, HBD 3, PSA 105.24, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OC[C@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: SOQGWDHDBMVDSR-RUZDIDTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 461.56, ALogP 6.66, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): CCCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: PWMYDXRUILXXIT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 2.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
InChIKey: VBWLCOGQAODFLX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.24, ALogP 3.51, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCB(O)O)C[C@@](N)(C(=O)O)C1
InChIKey: PQGFLCPJFFDDGN-RNSXUZJQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.13
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: SBVFAAXBEUSFMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 6.91, HBA 6, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): CCCCCn1c(SCCc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c21
InChIKey: WIBVAKGONKYJGM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 358.47, ALogP 2.94, HBA 5, HBD 2, PSA 83.54, QED 0.48
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BQPNCWXURUAKCD-NAWJJJINSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): N#CCC1(n2c(CC3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1
InChIKey: XSYGJLQTIBCSBH-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 594.69, ALogP 6.88, HBA 7, HBD 1, PSA 110.26, QED 0.21
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc(C5(C)CC(=O)NC(=O)C5)c4)c(=O)n3c2)C1
InChIKey: PJMGLEDIZLGUTG-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 515.54, ALogP 3.43, HBA 7, HBD 1, PSA 88.71, QED 0.54
Compound (SMILES): COc1ccccc1CCNC(=O)/C(=C/c1ccc(Br)cc1)CS(=O)(=O)CCC#N
InChIKey: NMQTZDZRFKTMCH-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 491.41, ALogP 3.53, HBA 5, HBD 1, PSA 96.26, QED 0.51
Compound (SMILES): COc1ccc(CNc2ncnc3c2oc2nc(C)c(Cl)c(C)c23)cc1F.Cl
InChIKey: ULEZUUBAYMSRHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 4.8, HBA 6, HBD 1, PSA 73.07, QED 0.54
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-KKUKJKQGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1ccc(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)c(OC)c1
InChIKey: LZUZGXBTIUIHQK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): CNC(=O)COc1cc(C(C)C)ccc1C
InChIKey: NZSFDBPTJUKRKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 221.3, ALogP 2.24, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): NCCN1CCC(CCN2c3ccncc3Oc3ccc(Br)cc32)CC1
InChIKey: LBXUNPBPMPKVIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.35, ALogP 4.15, HBA 5, HBD 1, PSA 54.62, QED 0.79
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCC(NC(=O)CCN)CC3)[nH]c12
InChIKey: AEUGFQSECICIPH-DYKSRFSFSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.44, ALogP 1.98, HBA 3, HBD 4, PSA 100.01, QED 0.67
Compound (SMILES): Cc1cc2n(n1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)CC(=O)N2CC1CC1
InChIKey: DXCQBGCQAXNYPH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human Kappa-opioid receptor expressed in CHO cell membrane assessed as inhibition of [3H]-U69593 binding to KOR by measuring inhibition constant after 60 mins by radioligand binding assay
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.92, ALogP 3.62, HBA 4, HBD 0, PSA 58.44, QED 0.77
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(N)cc1
InChIKey: WKBILLMRRZGNTP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCCO)C2)c(OC(F)F)n1
InChIKey: UEVAXSIFXPNUBY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.5, ALogP 3.69, HBA 5, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCSc1nnc(CC(C)C)n1Cc1ccccc1
InChIKey: IMYFCCRZDWNSCA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 523.75, ALogP 5.45, HBA 8, HBD 1, PSA 88.83, QED 0.2
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N4CCCC4)nc3)CC2)s1
InChIKey: MDFATNIUMQLSSF-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 410.55, ALogP 2.76, HBA 7, HBD 1, PSA 74.25, QED 0.78
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccccc3F)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: GFTFECHWHCOQPM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.46, ALogP 3.86, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: WQKFZUPGMFKEJP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 267.34, ALogP 2.46, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: HOKAIQCPCABVOW-HLVHOYBOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1257.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: NPKFUHRIWSYFTO-MMYQHUOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 5082.86
Compound (SMILES): Cc1nc2sc(C(=O)Nc3ccc(F)c(Cl)c3)c(N)c2c(C)c1Br
InChIKey: UZQOUTXQKHWXKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.71, ALogP 5.3, HBA 4, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCC(=O)N4)CC2)s1
InChIKey: CXHLDIMOVQEPNM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.53, ALogP 3.25, HBA 5, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): CCn1cc(-c2cc(OC)c(C(=O)N3CCC4(CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)CC3)c(OC)c2)c2ccncc2c1=O
InChIKey: ZXEZSPAYGZVVCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 800.91, ALogP 4.93, HBA 11, HBD 1, PSA 160.45, QED 0.24
Compound (SMILES): COc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccccc5)cc4s3)cc(C)cc2n1
InChIKey: PLTVZNPMDYXTGF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 520.64, ALogP 4.89, HBA 8, HBD 1, PSA 103.3, QED 0.29
Compound (SMILES): CCOc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OCC
InChIKey: XUMFCSAUWDRNBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 3.79, HBA 8, HBD 2, PSA 111.9, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C\Cn1cc(CC(N)(P(=O)(O)O)P(=O)(O)O)nn1
InChIKey: FVFSRIFTUAMOIR-GHXNOFRVSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using uRAP1a as substrate in RPMI-8226 cells assessed as disruption of geranylgeranylation by measuring unmodified Rap1a incubated for 48 hrs by immunoblot analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.33, ALogP 1.48, HBA 6, HBD 5, PSA 171.79, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(O)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: RXQYQAUMPONRBU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.6, ALogP 5.39, HBA 6, HBD 2, PSA 88.46, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCCC)cc2)cc1
InChIKey: WAJVVLFHGVHUPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.46, ALogP 5.21, HBA 5, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): CC(C)NC(=O)CN1CCN(c2cncc(-c3ccc4c(c3)CCO4)n2)C1
InChIKey: JWJMDGKKYFDBDZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.45, ALogP 1.68, HBA 6, HBD 1, PSA 70.59, QED 0.87
Compound (SMILES): O=C1/C(=N\O)CN(c2cccc(Cl)c2)N1c1cccc(Cl)c1
InChIKey: JHSPQXITERZTDW-JXAWBTAJSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia colo K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader analysis
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.18, ALogP 3.59, HBA 4, HBD 1, PSA 56.14, QED 0.67
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: KKYLIWPJHZSPSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.9, ALogP 3.1, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O)NO)cc4)CC1)(C3)C2
InChIKey: QSTDEPYMRYICCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.6, ALogP 3.46, HBA 4, HBD 4, PSA 110.77, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2Br)CC1
InChIKey: ZRTULLUVVJRZKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 549.84, ALogP 5.38, HBA 7, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: IRYYDLMGBXGRFY-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.41, ALogP 0.97, HBA 5, HBD 2, PSA 112.23, QED 0.8
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(C(=O)NC)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: YFBVNODCPHGQLZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 460.51, ALogP 4.4, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: KKXRBRPMTQSNTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.6, ALogP 3.66, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): O=C(NCCCN(Cc1ccccc1)C1CC1)c1ccc(-c2ccccc2)s1
InChIKey: ZMZWPKWVVKWVDT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.55, ALogP 5.2, HBA 3, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: ZMXSDNQGCHLINK-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 125.74 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.41, ALogP 1.56, HBA 6, HBD 3, PSA 119.41, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5Cl)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: POQCKGOGRYTXQH-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 603.12, ALogP 5.64, HBA 8, HBD 1, PSA 98.94, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NC3Cc4ccc(Br)cc4C3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KCNVTVPCQYALKK-MAMWXMBASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 15.39 nM (pChEMBL 7.809999942779541)
Descriptors: MW 719.81, ALogP 7.11, HBA 6, HBD 3, PSA 98.58, QED 0.29
Compound (SMILES): Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)nc2n1
InChIKey: QSZAODGHOZXOMT-VWLOTQADSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.47, ALogP 3.1, HBA 5, HBD 2, PSA 108.21, QED 0.47