lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(C#N)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: HLYLYAZVUCRBPE-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 462.54, ALogP 3.45, HBA 7, HBD 2, PSA 137.73, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(O)(C(F)(F)F)C2)n1
InChIKey: VIUMZBMRYFUZIZ-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.62, ALogP 2.27, HBA 9, HBD 4, PSA 147.99, QED 0.37
Compound (SMILES): CC(Nc1cc(=O)n(CC2CCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: YDNPPPHHDQJDAV-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.98, ALogP 5.43, HBA 8, HBD 2, PSA 108.52, QED 0.34
Compound (SMILES): CC(C)Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: LDHQIHXCZWZCNR-ZECSIRQKSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 446.56, ALogP 3.3, HBA 8, HBD 4, PSA 122.11, QED 0.36
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: HVUHSZQZLOLGJS-XLIONFOSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.86, ALogP 2.4, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HWSNLXBQSRPLMC-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 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.47, ALogP 4.71, HBA 5, HBD 2, PSA 101.7, QED 0.28
Compound (SMILES): Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: NPLJWYBSJBJZDL-OFNKIYASSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 476.45, ALogP 5.77, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): CC(C)(O)CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIKey: IDHYTLGIXNHXNJ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 532.66, ALogP 2.99, HBA 8, HBD 4, PSA 141.09, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCC2
InChIKey: PPFLUKYHYXIBFN-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.48, ALogP 4.22, HBA 4, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(N4CCCC4)nc3c2)c1
InChIKey: DIAWUXVIFHOACF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.95, ALogP 4.78, HBA 8, HBD 1, PSA 94.98, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)[nH]n1
InChIKey: XTOAKVOIEPECCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 539.69, ALogP 5.05, HBA 8, HBD 4, PSA 114.1, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: LBYCIOWTJQGFPM-UHFFFAOYSA-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 = 124.25 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.49, ALogP 4.3, HBA 7, HBD 4, PSA 103.86, QED 0.41
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3n2)[C@@H](O)[C@H]1O
InChIKey: HUVRZJIDZCMPAW-LIRZEXBASA-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 390.45, ALogP 1.87, HBA 8, HBD 3, PSA 122.97, QED 0.49
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cnccn2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: AXARJXXUJNIBHN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 2.75, HBA 7, HBD 2, PSA 126.83, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nn3cccc23)n[nH]1
InChIKey: CXMDCMWIXPCVSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.56, ALogP 4.63, HBA 8, HBD 4, PSA 126.02, QED 0.2
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccn[nH]3)ncc2=O)C(C)(C)C1
InChIKey: VAUGMTYDXFKMSX-YDONVPIESA-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 455.6, ALogP 3.23, HBA 6, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(O)(c2cccc(Cl)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DAZNBKWWZJKDCL-HIFIKRPYSA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 639.98, ALogP 3.73, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: GVISRHKXWJRZIX-IIRCXYRXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC5=O)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MBJVSFHLVAUVJB-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 525.53, ALogP 3.63, HBA 6, HBD 0, PSA 80.56, QED 0.49
Compound (SMILES): O=c1c(Nc2ccc3c(c2O)S(=O)(=O)CCC3)c(Nc2cccc(F)c2Cl)c1=O
InChIKey: CZTYIAYMFJURSF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.85, ALogP 2.99, HBA 7, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: CDWUOIQIYZWIIH-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1ccc(F)cc1
InChIKey: VVDRAMHWROBCPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cnc(-c3ccccn3)s2)cn1
InChIKey: DDKRNFYQQFFOTN-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 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 511.45, ALogP 6.3, HBA 6, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): CCc1cc(N2CCCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: SHIWBAQCEKDZDE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 4.69, HBA 8, HBD 1, PSA 94.98, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: AIYGWYWGJZYRIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 484.61, ALogP 3.51, HBA 7, HBD 2, PSA 150.54, QED 0.22
Compound (SMILES): Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: XTTURQXQNKQGEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.43, ALogP 5.95, HBA 6, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): O=C1CC(C(=O)O)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: BYAZCEPYBWRWEF-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.86, ALogP 3.91, HBA 7, HBD 3, PSA 116.82, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: BHVWLJDLSWPURZ-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 476.9, ALogP 5.04, HBA 7, HBD 3, PSA 104.44, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIKey: JJSAYYGWZQRZJC-QIMADWELSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.59, ALogP 4.35, HBA 6, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3Cc2ccccc2)c(C(F)(F)F)c1
InChIKey: WZXYPFYAYZHGEC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.44, ALogP 4.34, HBA 4, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(F)cc1)CC2=O
InChIKey: BGLITWBMRNHLTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: JYBLFGNXDBGXEE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.44, ALogP 5.08, HBA 6, HBD 1, PSA 82.44, QED 0.5
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: XYPBPHZMEOCLHP-ISJGIBHGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.65, ALogP 2.59, HBA 8, HBD 2, PSA 107.76, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](NC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: MRGGMRYROUWOBN-SZYRMMSWSA-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 444.45, ALogP 5.4, HBA 3, HBD 2, PSA 63.35, QED 0.55
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: UTWQQVAXYHDONA-DMKCZBPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C
InChIKey: KVEOZGZPAVUHBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 308.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)c1
InChIKey: MJMWTZAVYRNICT-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 403.49, ALogP 3.16, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC(F)(F)F)n3C(C)C)cc1
InChIKey: TWSYMDUREDPDQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.62, ALogP 6.44, HBA 5, HBD 1, PSA 77.4, QED 0.26
Compound (SMILES): C[C@@H]1CCCCN1CCOc1ccc(Cl)cc1.Cl
InChIKey: SWLJRBBGRFBCSP-UTONKHPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: AHBKCTUGAXEDAY-VQTJNVASSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.69, ALogP 3.06, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)c(Cl)cn2)c1
InChIKey: MFVLEMGWKPHABU-JTQLQIEISA-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 30 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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.87, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=CCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: AEHWQVMZPOTMRM-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 30 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: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 5.03, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): Cn1nccc1NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ODZRQYOFBRAJLB-OKILXGFUSA-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 424.43, ALogP 5.12, HBA 3, HBD 2, PSA 62.71, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YPYHWOCRLXKMBO-VNWDJCRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1464.74
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(CC(=O)N(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: YFJNYHCPSNEVHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 675.84, ALogP 5.17, HBA 9, HBD 2, PSA 114.86, QED 0.21
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)c3)c2cc1OC
InChIKey: MNDALSIIIRYSTC-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.41, ALogP 3.71, HBA 6, HBD 2, PSA 82.29, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)N[C@H](CCCC)C(=O)O)C(=O)O
InChIKey: SGFBRPBVCGVEFS-WUGFCBAUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 576.78, ALogP 3.28, HBA 8, HBD 6, PSA 173.26, QED 0.06
Compound (SMILES): CC(O)C1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: IKRWRMOIWBHOPF-JREVSVDSSA-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 456.51, ALogP 5.37, HBA 2, HBD 2, PSA 56.33, QED 0.56
Compound (SMILES): CCCCC#Cc1ccc(NC2CCCNC2)c(C(N)=O)c1
InChIKey: LZYIUJNFZJITOG-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 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.42, ALogP 2.49, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKRIAGBFXPHNKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: HJQMPJGBCUTSBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 351.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 473.35, ALogP 3.5, HBA 7, HBD 1, PSA 95.58, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccc4c(c3)COC4)ncnc12
InChIKey: SRSSCMHFOPRPHG-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 362.46, ALogP 4.5, HBA 6, HBD 1, PSA 59.93, QED 0.58
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: FMNUYVYYTCAHCP-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 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 620.84, ALogP 6.97, HBA 6, HBD 1, PSA 68.88, QED 0.1
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
InChIKey: DQOFLANCDMYLKF-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 480.27, ALogP 6.27, HBA 4, HBD 2, PSA 70.39, QED 0.36
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CN5CCC6(CCC6)C5)[nH]c4c3)nn2)c1
InChIKey: HGJWWKQXSAHGKQ-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 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.55, ALogP 4.13, HBA 7, HBD 1, PSA 95.65, QED 0.47
Compound (SMILES): O=C1CNC(=O)/C(=C/c2ccc(OCCCN3CCCCC3)cc2)N1
InChIKey: GHNDCSISQGBEMS-LGMDPLHJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 343.43, ALogP 1.53, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(CN4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: OYOOKQHAKAOWPK-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.64, ALogP 5.27, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
InChIKey: POUJFNAGPSJFIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.77, ALogP 5.59, HBA 7, HBD 3, PSA 103.37, QED 0.3
Compound (SMILES): COC(c1cccc(N2CC(N(C)C)C2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIKey: PLCFBMLAVABXJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.67, ALogP 3.93, HBA 8, HBD 0, PSA 92.01, QED 0.33
Compound (SMILES): CC(Cn1ccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: NHHMBYKAIFZYCJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): Cc1nccn(CC2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)c1=O
InChIKey: CCLYJVUTERSNAN-CHQVSRGASA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.6, ALogP 2.32, HBA 6, HBD 2, PSA 90.7, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](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@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC
InChIKey: NNIAYXUJCSWQRS-NWVSJNKTSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 3532
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)ccc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
InChIKey: SFFPCNJXSDCYII-REQIQPEASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotin-tagged LWAAQRYGRELRRMSDEFEGSFKGL from human BCL-XL expressed in Escherichia coli measured after 2 hrs by AlphaScreen assay
Measurement: Kd = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1542.39
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: XWIQOVNJMQOLQO-CXNHSUMOSA-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 602.82, ALogP 4.69, HBA 6, HBD 2, PSA 94.88, QED 0.48
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(CCCc2ccccc2)CC1)c1ccccc1
InChIKey: BOLRHFDOHAEBAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.59, ALogP 5.55, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): O=C(CCCCCCn1cc(Nc2nc(Nc3cccc(Cl)c3)c3ccccc3n2)cn1)NO
InChIKey: PDCLXOMRPPTSOG-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 = 9404 nM (pChEMBL 5.03000020980835)
Descriptors: MW 479.97, ALogP 5.42, HBA 8, HBD 4, PSA 116.99, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIKey: DFLGRXUIDZVHMZ-INIZCTEOSA-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 in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 1.46, HBA 6, HBD 2, PSA 113.68, QED 0.81
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc6n(n5)CCCC6)CC4)ccc3C2=O)C(=O)N1
InChIKey: JDSUENQLDTYMDU-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 461.57, ALogP 2.36, HBA 6, HBD 1, PSA 87.54, QED 0.71
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)O
InChIKey: WFJQDHUEEURPEB-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.27, ALogP 2.11, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): COC(=O)C(CC(C)C)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: MMJPZEQZIUAELY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.31, ALogP 3.78, HBA 5, HBD 0, PSA 65.74, QED 0.6
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(N(C)[C@H]4CCNC4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZKWCHSWMFMQGDV-APWZRJJASA-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 4.14, HBA 6, HBD 1, PSA 66.29, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCn2nncc2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: IJBIQXFMRZUUKD-RYTSNQFKSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 701.83, ALogP 0.49, HBA 9, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIKey: GWJQUMPHGRAXLI-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 455.6, ALogP 3.23, HBA 6, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SCCGGFOWXCKGSA-AFYMLCFISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1487.73
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIKey: MAMSRTKAOOMDOJ-VZCXRCSSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.51, ALogP 6.16, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(OCC4CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: RCIWLYLQCQPMGC-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 510.66, ALogP 4.8, HBA 6, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Cl)ccc23)c1
InChIKey: ZHRCAQGGASTDIX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.93, ALogP 4.16, HBA 6, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC56COC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: JSSCATUPXQJFEW-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 553.59, ALogP 3.87, HBA 7, HBD 0, PSA 72.72, QED 0.46
Compound (SMILES): CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cc(C)ccc32)c(=O)[nH]c1C(F)(F)F
InChIKey: BVHYOYYFUGIDPA-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 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.44, ALogP 5.2, HBA 3, HBD 2, PSA 71.19, QED 0.59
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(Cl)ncc2=O)C2(CCCC2)C1
InChIKey: JFFOWRORFIMNFW-QFADGXAASA-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 450.02, ALogP 4.03, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(=O)NC(C)(C)CO)cc2N2CCC3(CC2)CC3)c1
InChIKey: OZDRIJIDVVODCW-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.73, ALogP 3.9, HBA 6, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: LWJCXXBWSHIESM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7187 nM (pChEMBL 5.139999866485596)
Descriptors: MW 344.35, ALogP -1.26, HBA 6, HBD 4, PSA 156.69, QED 0.47
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: GDYSXHOAFKAWGZ-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.63, ALogP 3.47, HBA 8, HBD 5, PSA 122.64, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: GZHRICWZECSYJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 329.36, ALogP 4.08, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(C)cc2Cl)c1
InChIKey: VQAWTXSHOMUPCE-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 545.99, ALogP 4.58, HBA 10, HBD 4, PSA 156.76, QED 0.21
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(/N=N/c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: OGGPATNDQAXUGV-ULIFNZDWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12
InChIKey: XCFDJHIWAMYVGE-JCNLHEQBSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.48, ALogP 4.23, HBA 7, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): CCc1cc(NC)c2ccc(OCc3cncc(-n4cc(-c5ccn(CCOC)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZLWDDXHKJKFVDO-UHFFFAOYSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 549.64, ALogP 4.64, HBA 11, HBD 2, PSA 130.82, QED 0.25
Compound (SMILES): CCCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: PWWBWLYTOBXVLV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.42, ALogP 4.26, HBA 6, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: BTJKTDCBJGXOOQ-IIMAJNMQSA-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 606.66, ALogP 3.81, HBA 6, HBD 2, PSA 94.88, QED 0.49