lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2ncccc2s1
InChIKey: ADIGRMDOGARYJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.6, ALogP 4.58, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(C(F)F)c3)nn2)[C@H]1O
InChIKey: XUVUASMESZLFED-DMOAPALPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 684.64, ALogP 2.93, HBA 13, HBD 3, PSA 149.8, QED 0.18
Compound (SMILES): O=C(CC1(CC(=O)N2CCCC2)CCCC1)NCCc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c2ccccc2)cc1
InChIKey: MBHKAJCGQUXUHS-YTTGMZPUSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A (unknown origin) by ELISA II
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 693.23, ALogP 6.42, HBA 4, HBD 3, PSA 107.61, QED 0.18
Compound (SMILES): Cc1csc2ncnc(Oc3ccccc3F)c12
InChIKey: BLTPNTVMWVJNLL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.29, ALogP 3.93, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: DOHUTQVFRSIFRF-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 545.66, ALogP 4.63, HBA 6, HBD 2, PSA 94.64, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)N(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: RAZLVMIPQQBNJI-LJQANCHMSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 528.68, ALogP 3.16, HBA 7, HBD 2, PSA 107.11, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cnc(C#N)cn3)CC2)cc1
InChIKey: IWDKOIUPXXCKCJ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 1, PSA 85.15, QED 0.92
Compound (SMILES): Cc1nc(-c2ccccc2)cc(=O)n1CC1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1
InChIKey: XLCWTLKDWKZSKW-HXUWFJFHSA-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 445.56, ALogP 3.77, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](C#N)C3)ccn2)c1
InChIKey: VGFNCEKJKJJCMQ-SJORKVTESA-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 443.51, ALogP 2.79, HBA 7, HBD 1, PSA 116.8, QED 0.63
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(F)cccc2Br)cc1F
InChIKey: VIFCHHDRNCDKHV-QBFSEMIESA-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 494.29, ALogP 5.06, HBA 5, HBD 3, PSA 111.45, QED 0.3
Compound (SMILES): O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: RAPRNOQRAKKDEJ-QUFSWRCJSA-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 526.68, ALogP 3.83, HBA 6, HBD 2, PSA 87.46, QED 0.53
Compound (SMILES): CC1CN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1C
InChIKey: RKJHEIZEGUHFCT-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 511.55, ALogP 4.35, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCCN2CCCCC2)c1)c1ccccc1
InChIKey: YYXXLYZSKNCPMN-FLWNBWAVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.62, ALogP 7.31, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCN(CCC(F)(F)F)C(c2ccccc2)C1
InChIKey: VUMDMSUSNUEIQI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.29, ALogP 5.44, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: QXJYXXJWATXSKC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 521.63, ALogP 4.32, HBA 12, HBD 0, PSA 120.86, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PWFGHENEZLVBOP-DPSJZEHMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1000.69
Compound (SMILES): CC(C)(O)C1CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: FFPPQJZURUOARJ-SHTZXODSSA-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 442.48, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O
InChIKey: UUILKUWMNHXPIN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of H-PGDS (unknown origin) using fluorescent probe by competition binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 756.82, ALogP 3.83, HBA 11, HBD 1, PSA 165.66, QED 0.26
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFFXBULETHWEOW-VJBKIIAZSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1181.96
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: BSVGKYJBSHYMPI-LZLYRXPVSA-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 440.89, ALogP 2.98, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)no2)cn1
InChIKey: PSWNDTMQCQCITD-GFCCVEGCSA-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 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: WEMJXBONGJHACU-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.56, ALogP 5.77, HBA 4, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cc(F)nc(F)c4)cc3F)n2)cc1
InChIKey: MCIYOOLCPDTVRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.37, ALogP 5.45, HBA 6, HBD 2, PSA 86.52, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CN(Cc1cc3c(c(C(F)(F)F)c1)CN(c1cccc(C4(Cc5nncn5C)COC4)c1)C3=O)C2
InChIKey: OOYDBEZSUBJBDU-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 589.62, ALogP 5.03, HBA 7, HBD 0, PSA 72.72, QED 0.3
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIKey: NSPVJYIUPCTVQW-IQGLISFBSA-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 569.6, ALogP 5.52, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CC3(CCCCC3)C2)c1
InChIKey: PYCJFGITBDQSFL-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 544.72, ALogP 3.76, HBA 8, HBD 4, PSA 136.55, QED 0.39
Compound (SMILES): CC(=O)N(C)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: KWHLMLQDUKNHBO-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 539.68, ALogP 4.4, HBA 8, HBD 1, PSA 112.57, QED 0.47
Compound (SMILES): COCCN(C)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: MAVWEKCTXWNHMP-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 527.59, ALogP 2.68, HBA 11, HBD 2, PSA 152.23, QED 0.28
Compound (SMILES): Cc1nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ccc1Cl
InChIKey: GDNMHCUFSRHYIS-LBPRGKRZSA-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 387.9, ALogP 4.28, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N(C)C)cc3)nc12
InChIKey: SCIJPYVGNZUHBZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.48, ALogP 3.11, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): CN1CC(NC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)C1
InChIKey: HFRQUFJHKWHKIK-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 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 3, PSA 120.08, QED 0.35
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: ZXLUAMSMIJONAJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 577.21, ALogP 4.83, HBA 5, HBD 2, PSA 59.05, QED 0.29
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(C)C)o1
InChIKey: RRFJREZCKIANGM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.41, ALogP 5.08, HBA 4, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): CC1(C)CN(C(=O)CCC2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: QJNOIDHKJJUDTI-UHFFFAOYSA-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 469.6, ALogP 4.4, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCC(F)(F)CC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: MIVGSUWTTIXXGF-VJUOEERUSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 540.57, ALogP 3.59, HBA 10, HBD 4, PSA 140.57, QED 0.29
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2cn(C)c3ccccc23)cc1Cl
InChIKey: MLQWIWGLWAXAFA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as increase in calcium flux
Measurement: IC50 > 23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 358.83, ALogP 4.03, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(-c5ccoc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: XLDZPTJGCMJSBF-BHKYNAABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.54, ALogP 4.04, HBA 7, HBD 1, PSA 84.5, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCCCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: MFVVTULZCLIZPR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 497.52, ALogP 5.63, HBA 4, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CN1CCN(Cc2cc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)ccc2O)CC1
InChIKey: GJXBNKQHRZWUIQ-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.68, ALogP 2.28, HBA 7, HBD 2, PSA 96.43, QED 0.54
Compound (SMILES): Nc1ncnc2c1c([C@@H]1CCCO1)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: RNODSVXHVZCKSE-DEOSSOPVSA-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 493.57, ALogP 4.59, HBA 9, HBD 1, PSA 104.21, QED 0.37
Compound (SMILES): O/N=C(\Nc1cccc(Br)c1)c1ccc(Cl)nc1
InChIKey: OILRFSFBMHTFRA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 326.58, ALogP 3.75, HBA 3, HBD 2, PSA 57.51, QED 0.29
Compound (SMILES): C[C@H](Cc1ncn(C)n1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: XGIQKAZXNQFVCQ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.4, ALogP 4.34, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCOCC4)c3)[nH]c12
InChIKey: ZJVRHWCFCJATBK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.4, ALogP 3.7, HBA 3, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCOCC1
InChIKey: KBJGXDJYDRIGGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 2.97, HBA 4, HBD 2, PSA 83.66, QED 0.7
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: JEJXGNDPBWMCNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 651.54, ALogP 6.08, HBA 3, HBD 1, PSA 103.72, QED 0.27
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(=O)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: QEPBCTYGHWWLOD-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 517.55, ALogP 3.31, HBA 11, HBD 1, PSA 129.87, QED 0.35
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(F)cc2)Sc2ccccc21
InChIKey: DJUQPBPAHPCBBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole-cell QPatch automated patch-clamp technique
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 327.38, ALogP 4.11, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CC[C@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type BTK (unknown origin)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCOCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FZLQVDKBOUEZHS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 582.71, ALogP 3.28, HBA 9, HBD 2, PSA 133.83, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1cccc(F)c1
InChIKey: PKHIMIGQVSUHBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.4, ALogP 4.47, HBA 3, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(CC(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: PTKGBRUVUGNNDZ-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 611.71, ALogP 3.57, HBA 9, HBD 4, PSA 171.46, QED 0.21
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: CUUVQTMUEVFQHL-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.64, ALogP 6.73, HBA 4, HBD 2, PSA 73.48, QED 0.44
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@H](C)Oc1ccccc1
InChIKey: PUGXENIKUPHCAF-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 374.45, ALogP 3.43, HBA 7, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)C1
InChIKey: RBFZKUBWJMBTHB-UIOOFZCWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 644.74, ALogP 1.49, HBA 11, HBD 3, PSA 171.38, QED 0.32
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: LCVFHNSXCIFNME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.58, ALogP 4.17, HBA 6, HBD 0, PSA 96.7, QED 0.63
Compound (SMILES): O=C(c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12)N1CCNCC1
InChIKey: DDJBFGZDKVLBAX-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 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 3, PSA 120.08, QED 0.36
Compound (SMILES): O=C(CO)N1CCC2Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3ccccc23)C1
InChIKey: MRUACNQRWUCHKC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.31, ALogP 3.78, HBA 3, HBD 3, PSA 68.36, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ACFLUKTZBKNITE-VIORMFSVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 678.47, ALogP 1.26, HBA 18, HBD 4, PSA 248.99, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QDSKFYCCEHFZAH-XVSJJFNZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 55080.77 nM (pChEMBL 4.260000228881836)
Descriptors: MW 915.11, ALogP -1.78, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): CCOC(=O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: CYVGZIFZCGRMHT-ARJAWSKDSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 270.27, ALogP 0.64, HBA 6, HBD 2, PSA 109.35, QED 0.35
Compound (SMILES): CC(C)c1cc(N2CCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: UHISLEJQPXQUTD-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 465.56, ALogP 4.86, HBA 8, HBD 1, PSA 94.98, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PGNGQLOCHRZMIA-ORYMTKCHSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 688.83, ALogP 1.74, HBA 9, HBD 4, PSA 190.64, QED 0.29
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CNCCO3)c12
InChIKey: GHVABRSDJFCWOJ-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 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.99, ALogP 3.29, HBA 8, HBD 3, PSA 131.12, QED 0.33
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1)c1ccccc1
InChIKey: HWCKXWZXXYZBIA-LJQANCHMSA-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 449.53, ALogP 3.6, HBA 5, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)c1
InChIKey: OQXRMEANXAJBPJ-RCZVLFRGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 603.05, ALogP 3.81, HBA 6, HBD 4, PSA 115.46, QED 0.3
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3cc(OCC4CCOCC4)c(C(=O)O)cc3c2)cc1
InChIKey: GXTOJUZYZXCTBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.67, ALogP 5.76, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): CN1CCC(CNC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)C1
InChIKey: MZRBSJZDMUBTSX-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 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.48, ALogP 4.41, HBA 6, HBD 3, PSA 120.08, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C(=O)C(CC4CCN(Cc6ccccc6)CC4)C5)CC3)c2c1
InChIKey: VMNLZJCWNYAWCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: YYPXTKKNCLYKGL-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.46, ALogP 4.82, HBA 6, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: GNZIEIKTMKBQKP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(F)cc1
InChIKey: BTLZBEXWKAFPMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCCC6=O)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: LRGPTVKUMGAYOE-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 531.58, ALogP 4.05, HBA 10, HBD 1, PSA 129.87, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)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](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WEJHFJXWIBZZTQ-AHUOXLFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in HEK293 cell assessed as inhibition of cAMP concentration incubated for 1 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1790.25
Compound (SMILES): Cc1cccc2c1-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)C[C@H](O)C2
InChIKey: CBGRZEFEOOMVFN-BHIYHBOVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(OC(F)(F)F)cc2)c(Cl)c1
InChIKey: BXJVZDVHPFAFHO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.81, ALogP 3.54, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: UQRLSWTZZAEDJT-GEBVEDRFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 837.33, ALogP 4.43, HBA 12, HBD 3, PSA 203.28, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCN(C)CC2)c(C(F)(F)F)[nH]c1=O
InChIKey: YERIARHUESQPSL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 512.53, ALogP 4.39, HBA 5, HBD 2, PSA 77.67, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC)cc3)c3c(N)ncnc32)CC1
InChIKey: HDQPOEXAULBBSR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 449.56, ALogP 2.58, HBA 8, HBD 1, PSA 102.4, QED 0.4
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3cc(OCC4CCOCC4)c(CO)cc3c2)cc1
InChIKey: FDEBRMXUKNTQCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 511.68, ALogP 5.55, HBA 5, HBD 1, PSA 76.07, QED 0.39
Compound (SMILES): CN(c1ncnc2[nH]c3cc(-c4ccco4)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: DMQDGHOYOFMPCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.49, ALogP 4.19, HBA 6, HBD 1, PSA 84.98, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: OLCRYQGHHMGOJZ-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 436) by ADP-Glo motor assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 578.69, ALogP 3.78, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): CO[C@@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)c2)C1
InChIKey: DXCLGIOUFQASCW-HNAYVOBHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.57, ALogP 3.18, HBA 8, HBD 1, PSA 102.24, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AFCJWUBFGQMXMR-VSGBNLITSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 565.68, ALogP 2.56, HBA 4, HBD 7, PSA 178.98, QED 0.06
Compound (SMILES): O=c1c2ccccc2[se]n1-c1cc(Cl)cc(Cl)c1
InChIKey: BQUNMDJWBDDWMW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 639.73 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCOC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: AXAWOZVUYLVGTA-ORYMTKCHSA-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 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 747.85, ALogP -0.3, HBA 11, HBD 5, PSA 228.97, QED 0.21
Compound (SMILES): CC1=C(C(=O)NCc2ccc(CO)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JNRITNDGESRQPJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 501.97, ALogP 4.68, HBA 7, HBD 4, PSA 111.78, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: SHXZSAGFWUZGSA-IBOCXZHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.77, ALogP 6.91, HBA 5, HBD 4, PSA 116.34, QED 0.06
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: URBJOVPYKWGDEJ-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 618.39, ALogP -1, HBA 17, HBD 6, PSA 277.61, QED 0.19
Compound (SMILES): CN(C)CCc1cn(CCF)c2cccc(O)c12
InChIKey: BPTGXVWZKNFNNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 250.32, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.88