lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2
InChIKey: IPHKQIFYQWJQAB-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.27, ALogP 4.67, HBA 3, HBD 1, PSA 62.55, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XUUFFPIEAZAIQW-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.95, ALogP 4.55, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCN(C)C)c1)c1ccccc1
InChIKey: AIZQTNNBPLIBAB-QPLCGJKRSA-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CC(C)C(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: AKEGLLAPBKGVPJ-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 511.68, ALogP 5.28, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: PFPWNZHVLCEPGS-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.28, ALogP 4.91, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(OCC(=O)NCC(=O)OC(C)(C)C)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SOLYSLPIWCUEFR-SKTSAMEXSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 795.81, ALogP 3.87, HBA 10, HBD 4, PSA 202.02, QED 0.15
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCCNC3)nc12
InChIKey: DXAYHHVILRBZIR-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 503.53, ALogP 3.39, HBA 8, HBD 3, PSA 95.82, QED 0.49
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(C)cc2)nc1OCCO
InChIKey: LCUCBJAIBPDUSH-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.41, ALogP 3.21, HBA 7, HBD 2, PSA 99.72, QED 0.66
Compound (SMILES): COc1cccc(C(O)c2ncc3c(n2)CN(S(=O)(=O)c2ccc(-c4ncco4)c(F)c2)C3)c1
InChIKey: WUMBCFWBQOLFDN-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 482.49, ALogP 3.07, HBA 8, HBD 1, PSA 118.65, QED 0.45
Compound (SMILES): C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIKey: RKRDXXXIGJTZKI-KJQHQIRPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.45, ALogP 4.22, HBA 5, HBD 1, PSA 83.21, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3([C@H](F)c4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: WNJRXJMUOUTORY-GOSISDBHSA-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 422.46, ALogP 3.02, HBA 7, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): CNC(=O)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: KCNRDLHVEGVZPR-XAERSFSZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 559.65, ALogP -0.56, HBA 8, HBD 3, PSA 154.22, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: PMAGIKQNVUGHAG-BFPGVOCPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1807
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)OC2C)C3=O)ccc2c1COC2=O
InChIKey: YTPYVSHGPFPSMP-MBABXSBOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.5, ALogP 1.84, HBA 7, HBD 1, PSA 96.38, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: VLOQGEFMLDETDX-MQCRZNPVSA-O
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki > 0.1285 nM (pChEMBL 9.890999794006348)
Descriptors: MW 1611.95
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc4nonc34)c2)cccc1-c1ccccc1
InChIKey: CHMMSQBPRWZVGW-MUUNZHRXSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 2159.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 539.59, ALogP 4.89, HBA 8, HBD 3, PSA 126.94, QED 0.2
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: ILWSQMPRLRVLKH-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.18, ALogP 0.94, HBA 5, HBD 3, PSA 99.35, QED 0.65
Compound (SMILES): N[C@@H]1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIKey: HUYPEWSYXZZSSU-OBNYREETSA-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 541.7, ALogP 4.19, HBA 6, HBD 2, PSA 104.69, QED 0.52
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1F
InChIKey: VFAYPWCMGURCSZ-UFWORHAWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.33, ALogP 5.08, HBA 5, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(CF)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: PPEOETUQHOCDHU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.7, ALogP 4.35, HBA 9, HBD 0, PSA 84.01, QED 0.3
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: BUB1 DiscoveRx kinase panel
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC3(C)CO)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: AGRNYEFOKSKNPE-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508.67, ALogP 3.64, HBA 8, HBD 4, PSA 113.85, QED 0.43
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Br)cc3)c2c1
InChIKey: VIDCXDDGHPRSDI-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.33, ALogP 3.94, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2ccccc2/C=C/COC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: ACMNZORNOUCOLP-DERYXXQNSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.78, ALogP 0.87, HBA 7, HBD 5, PSA 189.03, QED 0.29
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: YRZBBCABYMCSGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1Cl
InChIKey: OAWXJOFGASPGQX-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc(N)c1=O
InChIKey: KYNLKRBYUMMJKS-GJZGRUSLSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.37, ALogP 0.21, HBA 5, HBD 2, PSA 97.43, QED 0.78
Compound (SMILES): CNC(=O)CN[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: TURLQMPKMOQYEV-NNUKFRKNSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 387.41, ALogP 3.83, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): COc1cccc2c(CCC(=O)N[C@H]3CCNC3=O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: VOCGJJHMQASZHO-KRWDZBQOSA-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 395.43, ALogP 2.92, HBA 3, HBD 3, PSA 83.22, QED 0.6
Compound (SMILES): CNc1ccc2ccc(OCc3cc(C#N)cc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: DGAGXNBFXHTCJY-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 421.46, ALogP 4.04, HBA 8, HBD 2, PSA 114.67, QED 0.44
Compound (SMILES): CCS(=O)(=O)NC1CCCN(C(C)=O)C1COC1CCC(C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): N#Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1
InChIKey: BZHYJZGIMXZIMK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.36, ALogP 3.78, HBA 3, HBD 2, PSA 85.75, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IGRXYQYINDLUGY-LEXUIDAJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1421.65
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: XWIQOVNJMQOLQO-YHZWMNSLSA-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 602.82, ALogP 4.69, HBA 6, HBD 2, PSA 94.88, QED 0.48
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccccc2C#N)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GCPVZBQKNVCOHO-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 609.61, ALogP 3.43, HBA 7, HBD 3, PSA 150.28, QED 0.28
Compound (SMILES): O=C(C(O)c1ccnc(N2CCOCC2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: OVPFVGMPBJDRHG-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.59, ALogP 0.57, HBA 9, HBD 1, PSA 121.74, QED 0.56
Compound (SMILES): COCCOc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: YPNVNWMMTXXJKR-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 348.38, ALogP 4.45, HBA 4, HBD 0, PSA 55.14, QED 0.62
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(OC)cc1F
InChIKey: CVYCNXUWMQZEBN-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 531.61, ALogP 2.06, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: LCCDICCIIOWTER-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.81, ALogP 6.59, HBA 6, HBD 3, PSA 116.84, QED 0.12
Compound (SMILES): C#Cc1ccc2c(c1)[nH]c1ncnc(N(C)C3CCCN(CCC#N)C3)c12
InChIKey: VYWVFPWNSYBICQ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.45, ALogP 2.91, HBA 5, HBD 1, PSA 71.84, QED 0.73
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(Cn4ccnn4)nc(C4CC4)n3)c2)COC1
InChIKey: QAQAAXWNWSLMLT-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 471.53, ALogP 1.89, HBA 10, HBD 1, PSA 125.53, QED 0.41
Compound (SMILES): CCCCSc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: RGGDASQQFBMXST-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.45, ALogP 4.09, HBA 5, HBD 1, PSA 64.69, QED 0.42
Compound (SMILES): CCC1(C)CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)CC1
InChIKey: NJTXCYGUHZLELR-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 455.62, ALogP 5.07, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1cccc(-c2ccc(N3CC(N4CCN(c5ncccn5)CC4)CC3=O)cc2)c1
InChIKey: YJNVBQHWCUNWJO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.52, ALogP 3.08, HBA 6, HBD 0, PSA 61.8, QED 0.62
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)[C@@H]4C[C@H](O)CN4)ccc23)c1
InChIKey: TZMCWCBBYYHFCD-WCRWPNQISA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.7, ALogP 2.77, HBA 7, HBD 4, PSA 129.69, QED 0.3
Compound (SMILES): O=C(NCc1ccc2cc(CNC[C@@H]3C[C@H]4CC[C@@H]3O4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UJIDEHBLDUNPQS-NOXFTYBFSA-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.53, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1cccnc1
InChIKey: HDMGURQVLGNMEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.62, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cc1cccc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cc2C(=O)N(C)C(C)C)c1
InChIKey: INBOFXODFCGVCP-RUZDIDTESA-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 543.71, ALogP 4.85, HBA 5, HBD 1, PSA 82.85, QED 0.44
Compound (SMILES): CCC1CCN(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)C(=O)C1
InChIKey: NKSKVFHYJZCOCP-ZGGTZUKQSA-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 432.53, ALogP 3.75, HBA 3, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): CCOCC(Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: JZXJPYWZTSLTJJ-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: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.47, ALogP 4.35, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: ZRXPJPKDJDIQCW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 525.63, ALogP 3.86, HBA 7, HBD 1, PSA 81.09, QED 0.36
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3c(OCc4ccccc4)ccnc3c2)[C@@H](O)[C@H]1O
InChIKey: DPMSWDOKPMTFIY-AUTMPROSSA-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 495.58, ALogP 4.06, HBA 8, HBD 3, PSA 119.31, QED 0.31
Compound (SMILES): N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: VVSCELSGVFIXSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 567.09, ALogP 4.77, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(C[S+]([O-])c4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: JNWITMIYHJYMLM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 535.64, ALogP 3.86, HBA 10, HBD 1, PSA 126.63, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: ZJOCDAGVCZOCSS-HJOCRKTISA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.57, ALogP 3.35, HBA 8, HBD 3, PSA 118.29, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: IBYXNWRTKTWZKY-QEETYVBOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 839.79, ALogP -2.69, HBA 13, HBD 11, PSA 357.36, QED 0.03
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: AQQRNQPAKHLUMZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.87, HBA 4, HBD 1, PSA 72.26, QED 0.94
Compound (SMILES): O=C(NCc1ccccn1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: INKOZTQRALBBJU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): O=C(CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC[C@@H](O)C(F)(F)F
InChIKey: WFFNIUKLYISAMO-SNUQEOBHSA-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 513.44, ALogP 3.9, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UAIHEJSAMZTPDY-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.47, ALogP 2.61, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1
InChIKey: DGTHPUFVPBPNPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RUBIFOSYRVSJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 521.07, ALogP 2.75, HBA 5, HBD 1, PSA 112.95, QED 0.49
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2ccc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: YPYLNHQEZQYCQM-GMCHKSTQSA-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 4.28, HBA 5, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): C[C@@H](C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: FIRHAFQRKGTUSH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 283.34, ALogP 1.83, HBA 5, HBD 2, PSA 89.59, QED 0.77
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: UXPZRFNMCJXZNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 423.6, ALogP 7.41, HBA 2, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cn1)CN(CC)C2
InChIKey: DHOOKRIBJXOPKQ-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: DDNDMZZNOIOKKS-MKWZPUSRSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: Q8Y8D7
Assay: Inhibition of His-tagged Listeria monocytogenes NADK1 in presence of glucose-6-phosphate dehydrogenase and NADP measured by spectrophotometry method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 570.52, ALogP -3.57, HBA 18, HBD 7, PSA 268.08, QED 0.09
Compound (SMILES): CNc1nc2cc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc2o1
InChIKey: PIKVCCPJNPODBC-ITBLURSFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 494.49, ALogP 2.27, HBA 12, HBD 3, PSA 151.3, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cn[nH]c4)cc3F)n2)cc1
InChIKey: ZEQMQXFAKYXVDF-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.37, ALogP 4.5, HBA 6, HBD 3, PSA 102.31, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(NCc3ccc(F)cc3)c3cccn3n2)cc1
InChIKey: IKAGUYJCGKHORB-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 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.59, ALogP 5.61, HBA 7, HBD 3, PSA 97.34, QED 0.19
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)CCc4nccs4)ccc23)c1
InChIKey: MPDHMDVUMATRPE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.62, ALogP 5.53, HBA 5, HBD 2, PSA 72.94, QED 0.28
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC6CC5CO6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: VCALIQCCBLERRK-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 539.56, ALogP 3.48, HBA 7, HBD 0, PSA 72.72, QED 0.48
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2F)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: BTOAYMJQHLHUNC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 426.44, ALogP 3.23, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1
InChIKey: VAEOQKKZUWWMTJ-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 425.41, ALogP 4.33, HBA 3, HBD 2, PSA 66.89, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(C2CCOCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: YIACAYYOSCIGLN-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 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 498.5, ALogP 5.53, HBA 4, HBD 2, PSA 80.42, QED 0.5
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CC(F)F)NC1=O
InChIKey: RPILZHXBQCQDIQ-DWXRJYCRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 607.07, ALogP 5.56, HBA 8, HBD 1, PSA 110.83, QED 0.32
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)C1CCCCC1
InChIKey: PBFLCYRZFKIERV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.63, ALogP 4.65, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: MCSRHGLYNCIRNI-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 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.24
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-LYYAMDBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: JNJOGAAZKPQRKX-ATIYNZHBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.53, ALogP 7.66, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5c(F)cccc5F)CC4)ccc3C2=O)C(=O)N1
InChIKey: IIJBLJJNSHCUCI-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 453.49, ALogP 3.11, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C(C)=O)CC2)c2nc(N)ncc2c1
InChIKey: GFPMHEFIOGIAGK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.49, ALogP 3.71, HBA 6, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)n2)c1
InChIKey: SRGBEUFIOCCTDD-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 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 441.87, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: QIXCNXNXARCJIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC(O)C1
InChIKey: WNHZJISAECMTTK-OSPTYYIOSA-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 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): CNCC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1)c1cc(C)c(F)cc1OC
InChIKey: FFWULPMTFHNSCP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.59, ALogP 2.8, HBA 8, HBD 1, PSA 99.1, QED 0.5
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2cccc(F)c12
InChIKey: GCNAXPBNVJKPBR-BHGWPJFGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.82, ALogP 3.65, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): CCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: ZEXDXDBRHDEGIE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.56, ALogP 6.61, HBA 6, HBD 1, PSA 64.86, QED 0.32