lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C[C@H](C)N(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C[C@H]2C)cc1
InChIKey: BZMVDCSTGBTKTQ-DLBZAZTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 489.58, ALogP 2.94, HBA 10, HBD 1, PSA 115.54, QED 0.44
Compound (SMILES): CN(C)C(=O)C1CN(C[C@]2(O)CCN(C(=O)[C@H](CO)CC3CCCCC3)CC2(C)C)C(=O)CC1c1ccccc1
InChIKey: RWSBAEGPHNKMFD-MRONQVKCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 555.76, ALogP 3.28, HBA 5, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): CCCC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: ABQLRKIYVVKDRJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.82, ALogP 3.64, HBA 3, HBD 2, PSA 78.09, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(n1)oc1c(NC3CC3)ncnc12
InChIKey: BVYRRMVNROXPGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.29, ALogP 2.96, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): C[C@H](CO)NC(=O)C1CCC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: KBIYYNKUVYPJFN-LRVUVFPRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): CC[C@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1
InChIKey: HHOJOWSNAJQLGJ-HOTGVXAUSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.51, ALogP 1.57, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(F)cc2)oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12
InChIKey: AAKMXHZQSSFMHJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.48, ALogP 5.82, HBA 7, HBD 3, PSA 131.83, QED 0.23
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BXZJZUINRYOKOL-DTXPUJKBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 747.21, ALogP 5.84, HBA 7, HBD 4, PSA 151.93, QED 0.16
Compound (SMILES): C=C1/C=C/COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C1
InChIKey: KEETUXJGCJUHRG-ZBTLJGQLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 590.72, ALogP -0.34, HBA 7, HBD 5, PSA 189.03, QED 0.27
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1C(F)(F)F
InChIKey: YULRMJMDONYLRC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.55, ALogP 4.05, HBA 5, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
InChIKey: XACBDMWNRDDESN-PDTFPAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
InChIKey: NDFYIHLOAVOCDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.08, ALogP 5.73, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: GIUXWAMRUTVKNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 576.83, ALogP 7.5, HBA 4, HBD 1, PSA 42.58, QED 0.14
Compound (SMILES): CC1C=NN=C1C[C@@H](C)c1cccc(N2Cc3c(cc(CN4CC[C@@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: OKZDBORSFSTWKP-RZSJKOKISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.55, ALogP 5, HBA 5, HBD 1, PSA 68.5, QED 0.61
Compound (SMILES): N#CC[C@]1(N)CC[C@@H](n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CC1
InChIKey: VRCBLUYLPMZFLK-OOTKOPMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.99, ALogP 6.35, HBA 8, HBD 1, PSA 115.53, QED 0.28
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(C3CC3)cc(C3CC3)c2)n1
InChIKey: FZKOZVBKFJIALQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.54, ALogP 5.12, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CC(C)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: ZMXUIWWEUXUPDY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.49, ALogP 2.28, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: FKVGABLCWNRNCT-SECBINFHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator Assay: Fischer Rat Thyroid (FRT) epithelial cells, stably expressing human ΔF508-CFTR were used as monolayer cultures on permeable supports. Cl− current was measured using the short circuit current technique, under an imposed basolateral to apical Cl− gradient in Ussing chambers. To measure stable Cl− currents, FRT cells were cultured for 48 h at 27° C. to facilitate the insertion of ΔF508 CFTR into the plasma membrane. Ussing chamber studies were likewise conducted at 27° C. Under these conditions, the effects of cumulative additions of test compounds on ΔF508 CFTR currents could be quantitated with both potency and efficacy endpoints. Compounds were added to both the apical and basloalteral sides subsequent to addition of 10 μM forskolin. Efficacy of compounds was compared to a known potentiator such as gensitein.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.11, ALogP 2.49, HBA 4, HBD 3, PSA 88.24, QED 0.53
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC(CO)CO)c12
InChIKey: WYACDGIMOLWRBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.96, ALogP 2.9, HBA 8, HBD 4, PSA 150.32, QED 0.26
Compound (SMILES): CCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: VJKSHVBEJFBNJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.09, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: DTNKBXIAFNAVHQ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 4.35, HBA 8, HBD 2, PSA 112.16, QED 0.43
Compound (SMILES): O=C(NC1(CO)CC(F)(F)C1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AUQKVGHFPMDHOP-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 464.43, ALogP 5.02, HBA 2, HBD 3, PSA 65.12, QED 0.46
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OCCN1CCCCC1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: GTNNCQYBQQUTKI-FKEBYFGASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.53, ALogP 2.91, HBA 6, HBD 0, PSA 43.4, QED 0.69
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIKey: XWDOCOUUZRJINM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 433.51, ALogP 4.37, HBA 5, HBD 2, PSA 93.5, QED 0.28
Compound (SMILES): COc1ccc2c(NCCNc3nc(-c4ccncc4F)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIKey: VOMWTQRDDZXWAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 3.94, HBA 8, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(C2)C[C@H]3OC(=O)c1cccc2ccccc12
InChIKey: UJJQSJGABQDJMQ-UGQOYBTKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 4.21, HBA 7, HBD 0, PSA 66.46, QED 0.41
Compound (SMILES): CCCCC#Cc1ccc(NCC2CCNCC2)c(C(N)=O)c1
InChIKey: BEQVMFMUEJDWAK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 16599 nM (pChEMBL 4.78000020980835)
Descriptors: MW 313.45, ALogP 2.74, HBA 3, HBD 3, PSA 67.15, QED 0.56
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N4CCCC4)cc3)nc12
InChIKey: DKOULUBCLGBNCT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.52, ALogP 3.65, HBA 6, HBD 2, PSA 97.03, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: WHYPTCGOHMETLL-FMIVXFBMSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.39, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CC(C#N)(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HHBCDZYCOMHXNS-WJKUNYMBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 427.43, ALogP 4.14, HBA 3, HBD 3, PSA 88.91, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: XIAUQPGYRZSPPY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 545.66, ALogP 4.77, HBA 6, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(F)c1
InChIKey: OXTPAAODKNTIDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccn[nH]3)cc2=O)C(C)(C)C1
InChIKey: BTXXCWMYMCIZSO-YDONVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.6, ALogP 3.23, HBA 6, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: RMFIQVCDYMZGGJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.87, ALogP 3.52, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIKey: USANDOAEVNQHRL-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 14.21 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.53, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.62
Compound (SMILES): CN(C)Cc1cccc(OC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@@H](F)[C@@H]2O)c1
InChIKey: VTWXAJYTMNGYFG-XNWPKKHHSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 480.34, ALogP 2.51, HBA 8, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): Cn1cc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: XFDPVXAEZLNHRO-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 1.56, HBA 6, HBD 1, PSA 87.54, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncc(Br)cn3)CC2)cc1
InChIKey: ZOSQLLQRPNBFQS-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.31, ALogP 3.72, HBA 4, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VXVNSDXGZQXERO-GPPXURECSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1020.2
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3[nH]cnc3c2)ccc1OCCCCc1ccnc(N)c1
InChIKey: ZEYSIGCUZWNKQR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 568.65, ALogP 6.01, HBA 6, HBD 3, PSA 118.39, QED 0.16
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MBYCMBYXQYXPNN-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.5, ALogP 3.14, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): COc1ccccc1Nc1nccc(-c2cc3c([nH]2)C2(CCN(C(=O)C#CN(C)C)CC2)CNC3=O)n1
InChIKey: HXUNBLWPPKQBAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.58, ALogP 2.35, HBA 7, HBD 3, PSA 115.48, QED 0.37
Compound (SMILES): Cn1c(NCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: MRTJLCAXJOFAEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.63, ALogP 5.35, HBA 7, HBD 2, PSA 84.73, QED 0.3
Compound (SMILES): C[C@H](CO)NC(=O)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: ZXDMXALGXFJZDU-DNOWBOINSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccccn2)on1
InChIKey: AGDPLLBDGSNYIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.36, ALogP 5.27, HBA 6, HBD 1, PSA 85.84, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cc(F)c(F)c(F)c1F)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KSZQYFREVILXOX-DUJSLOSMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of PAR-1 in human platelet-rich plasma assessed as induction of platelet aggregation by turbidimetric method
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 916.98, ALogP -2.76, HBA 11, HBD 12, PSA 360.14, QED 0.01
Compound (SMILES): O=C(NCC1CCCCN1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: GYLGXMOAPVHDTC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.46, ALogP 2.87, HBA 5, HBD 2, PSA 75.5, QED 0.53
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RFAXZDXPCPGOHF-ASVWTAOFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 748.2, ALogP 5.54, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): CC(C)OCC(O)COc1cccc2ccccc12
InChIKey: SVZHTZABANZKSK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP 16 assessed as increase in reporter activity measured after 14 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 260.33, ALogP 3, HBA 3, HBD 1, PSA 38.69, QED 0.87
Compound (SMILES): CN(OC1COC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: NBAVDZXCZVFGQN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.84, ALogP 2.06, HBA 5, HBD 2, PSA 99.79, QED 0.76
Compound (SMILES): CCc1sc2cc(C)ccc2c1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HHBVSVDPYAHDGS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 380.39, ALogP 4.73, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: PVHQWIDWRQKTQA-NPAXQWNBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from wildtype BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 811.25, ALogP 2.5, HBA 13, HBD 3, PSA 212.51, QED 0.12
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc[nH]c2)[nH]c2ccccc12
InChIKey: FIMSOHICNAFOJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.57, HBA 2, HBD 2, PSA 74.72, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CC1
InChIKey: QOZLCUDXPUWTQQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 569.78, ALogP 4.36, HBA 9, HBD 3, PSA 132.16, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C
InChIKey: VHFWKAPCXXLFJO-VEJDFCRYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells using FMZ as substrate by NanoLuc luciferase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1752.94
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)[C@@H](c2ccc(Cl)cc2)C2CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QDWSSGCLGMUOHT-VUHWMDJISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.07, ALogP 4.87, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C3CC3)n2)c1
InChIKey: GWFHZSSTUDDEIF-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 379.49, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): CCN1CCN(c2nc(NCc3ccc(OC)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: QELPYYWZCHIDGP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.65, ALogP 3.07, HBA 9, HBD 1, PSA 74.58, QED 0.48
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1C(F)(F)F
InChIKey: PDHNXCVIZTXYAO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.91, ALogP 4.9, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2ccc(F)c3ccccc23)sc2c1CCCC2
InChIKey: XCEZUBHQPIPQJF-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.58, ALogP 6.29, HBA 4, HBD 2, PSA 50.36, QED 0.37
Compound (SMILES): CCOc1cncc(-c2cc(F)c(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: DECKZBNYFHUOQW-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 518.55, ALogP 3.43, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): CNCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: MTSXSUVIZMYWTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 448.48, ALogP 1, HBA 10, HBD 2, PSA 104.46, QED 0.5
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WYUDPYIJWJUCGA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 577.55, ALogP 3.97, HBA 7, HBD 0, PSA 72.72, QED 0.4
Compound (SMILES): O=C(NCC(F)F)N1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: TZTONQJWVYJZFD-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 409.36, ALogP 4.63, HBA 1, HBD 2, PSA 48.13, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: FJSLNYNYGJRYEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 593.84, ALogP 7.12, HBA 6, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: JSLXWLVSQZENNK-MYKRZTLLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 692.09, ALogP 4.28, HBA 7, HBD 4, PSA 160.13, QED 0.18
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(O)c2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: PGQFBKBYHVHKJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 417.32, ALogP 4.22, HBA 5, HBD 3, PSA 86.86, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FAKWSGBNLYVYPO-NOJKTGNWSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1722.02
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)NCCc1cc2ccccc2[nH]1
InChIKey: VQEYOZLBJIZNCZ-UHFFFAOYSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 297.36, ALogP 1.12, HBA 3, HBD 4, PSA 99.59, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(Cc4ccccc4)S3(=O)=O)n2)c1
InChIKey: IVIOUFGAVRASMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 17.32 nM (pChEMBL 7.760000228881836)
Descriptors: MW 561.69, ALogP 4, HBA 9, HBD 1, PSA 104.96, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1
InChIKey: MTNBWBAYMSGAQG-KWMCUTETSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 5.36, HBA 3, HBD 1, PSA 42.58, QED 0.47
Compound (SMILES): Cc1cc(C)c2c(n1)oc1c(NC3CN(c4cc(Cl)ncc4Cl)C3)ncnc12
InChIKey: GFLVZKRXMPGMCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.28, ALogP 4.39, HBA 7, HBD 1, PSA 79.97, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2F)cc(OC)c1O
InChIKey: SPCSLRRIIDVQIF-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.35, ALogP 3.35, HBA 5, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2cc(CO)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: BGMIOOYFYJMSSR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.94, ALogP 4.39, HBA 8, HBD 4, PSA 124.67, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2cnn(-c3ccncc3)c2)C1=O
InChIKey: VLUKACIQVQJCSR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 441.29, ALogP 2.96, HBA 5, HBD 2, PSA 92.15, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: FVVQPHOBLCATRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 302.81, ALogP 4.32, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccc(Cl)cc4)c3n2)cn1)NO
InChIKey: SZIYOJGRUNYCPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 467.96, ALogP 4.53, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HZMLCNFPXSSGGD-BWWOMUTMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 assessed as dissociation constant
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1674.83
Compound (SMILES): O=C(O)c1cccc2c(Cl)c(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: HHTSIWUTEYRKSI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 370.75, ALogP 2.76, HBA 6, HBD 2, PSA 109.73, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](O)CC3)n2)cc1
InChIKey: LKMNVWCDUCOIDP-BJHJDKERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.39, ALogP 3.05, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: MCWYYVUQCXJHEO-HNNXBMFYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.91, ALogP 0.68, HBA 5, HBD 7, PSA 186.5, QED 0.21
Compound (SMILES): CC(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2cccc3ccccc23)o1
InChIKey: JUDAOCNYKPNKMU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.53, ALogP 4.51, HBA 4, HBD 0, PSA 53.76, QED 0.63
Compound (SMILES): O=C(NCc1cc2[nH]c(CNCC3CCC3)cc2cn1)c1cc(=O)n2ccccc2n1
InChIKey: YBBDPHWVVKRJSO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 416.49, ALogP 2.39, HBA 6, HBD 3, PSA 104.18, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCOC1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QSJJAXCMGNSKOM-JQFCIGGWSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.43, ALogP 5.01, HBA 3, HBD 2, PSA 63.35, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: RGHAEIOBJSSDAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 4.42, HBA 9, HBD 1, PSA 109.26, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Cc2nn(CC(=O)O)c(=O)c3ccccc23)c(OC)c1
InChIKey: KTDBAZQYKVPWAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 > 19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 397.39, ALogP 1.68, HBA 7, HBD 2, PSA 119.75, QED 0.62
Compound (SMILES): CC(=O)NC1CCCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: YDBDPXNEAWHYHM-IWZNKUOBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.51, ALogP 4.87, HBA 2, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): COc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIKey: LKESXSDMTWNWSO-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.79, ALogP 4.17, HBA 5, HBD 3, PSA 111.45, QED 0.38
Compound (SMILES): Cc1cccc(F)c1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: HNRGMZMQKVEGGV-QVWWMRLHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 559.69, ALogP 4.12, HBA 6, HBD 2, PSA 90.7, QED 0.5