lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: MOENMGQGTQAHPW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.75, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: HFOKKQYRTVORAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.35, ALogP 4.09, HBA 5, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): C[C@H]1COCCN1c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: WBQVNPREVVLJLB-IBGZPJMESA-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4)c3n2)cn1)NO
InChIKey: JVWBSFTXGIQWGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.49, ALogP 3.49, HBA 8, HBD 3, PSA 109.89, QED 0.21
Compound (SMILES): CN(C)c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: CWIPDXPNPKEJBH-WXVAWEFUSA-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 495.62, ALogP 2.5, HBA 7, HBD 1, PSA 91.14, QED 0.7
Compound (SMILES): Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)NCC4CCN4)ccc23)c1
InChIKey: QURBICBGERATMM-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 608.71, ALogP 3.59, HBA 6, HBD 4, PSA 121.49, QED 0.29
Compound (SMILES): O=c1nc(-c2ccccc2)c2ccc(Cl)cc2[nH]1
InChIKey: FLUZRXBCCHXSFG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.69, ALogP 3.24, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccccc3)[nH]c2n1
InChIKey: LMDOZUOBAVPHAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 517.56, ALogP 5.69, HBA 6, HBD 3, PSA 109.82, QED 0.27
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6CC6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: RHVWJJFOHAVIFU-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 537.59, ALogP 4.35, HBA 6, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: JQYSHHKUPCMQJE-MXBUBSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 3.18, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(Cl)c2)n1
InChIKey: BVYFQITXAOPRIM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 517.01, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): CC[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: XMYFZGVFGFLHPO-CPJSRVTESA-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 557.59, ALogP 5, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: CUCOKWDTIHTAJA-SDHOMARFSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 584.6, ALogP 3.56, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CCOc1cncc(-c2cc(C)c(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2F)n1
InChIKey: OJTMXUDOBMBVCH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.6, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2c(F)c(F)c(F)c(F)c2F)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: PFNIFDHHWXBYCS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.58, ALogP 6.46, HBA 8, HBD 4, PSA 135.09, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)cc1)NO
InChIKey: GVMARDIUMZOEHX-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHK-K(Ac)-AMC as substrate measured after 90 mins by fluorescence plate reader assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 530.93, ALogP 6.08, HBA 4, HBD 4, PSA 93.7, QED 0.18
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2c1ccc(C(=O)NO)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XNWHSSXFMHOQGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHK-K(Ac)-AMC as substrate measured after 90 mins by fluorescence plate reader assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 490.87, ALogP 5.82, HBA 4, HBD 4, PSA 93.7, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: IKOCVYWQQREWMR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 11520 nM (pChEMBL 4.940000057220459)
Descriptors: MW 353.44, ALogP 4.37, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: WGDAKTKAJAYYRG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.38, ALogP 4.42, HBA 7, HBD 3, PSA 108.62, QED 0.1
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1
InChIKey: SMCSEHJSXYYCCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 601.84, ALogP 7.37, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: BBKLZOBBABHOKD-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 578.69, ALogP 3.64, HBA 8, HBD 3, PSA 127.76, QED 0.41
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YJDLEDUFRCHPOL-AWLWTTHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3531.38
Compound (SMILES): O=c1c(Nc2ccccc2Cl)c(Nc2ccc3c(c2O)S(=O)(=O)CC=C3)c1=O
InChIKey: CYHKYCVNOWIFAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.84, ALogP 2.93, HBA 7, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): CN(C)CCc1cn(CC2CC2)c2cccc(O)c12
InChIKey: SJJZDXFWNBMUPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Modulation of human 5HT2A 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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 258.36, ALogP 2.86, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)ncn2Cc1cccc(F)c1
InChIKey: ATGFXPFKYIUQPP-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 427.4, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)COC1
InChIKey: VXMQSDNIOKDJHW-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 498.63, ALogP 3.84, HBA 7, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): Fc1ccc(-c2nc(NCc3ccccn3)c3ccccc3n2)c(C(F)(F)F)c1
InChIKey: SSSGYNSHZRMRKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.36, ALogP 5.46, HBA 4, HBD 1, PSA 50.7, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc(F)cc1)c1ccccc1
InChIKey: VWIUALMLNQKMCL-JLHYYAGUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.36, ALogP 5.25, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(CNC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NCO
InChIKey: ALFQJMMDLMALOC-MQMHXKEQSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.43, ALogP 3.4, HBA 3, HBD 4, PSA 77.15, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NBEIMVWVKBGNAR-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.67, ALogP 4.56, HBA 7, HBD 2, PSA 107.53, QED 0.51
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)nc1C
InChIKey: ZSOAGNDTMUBAKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 1.86, HBA 5, HBD 4, PSA 133.31, QED 0.65
Compound (SMILES): Cc1cncc(-c2cc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)ccc2C)c1
InChIKey: COGZYADJXMWWAD-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 499.66, ALogP 5.58, HBA 6, HBD 3, PSA 90.38, QED 0.39
Compound (SMILES): Cc1conc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZBYOPHHZICZXLS-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 537.58, ALogP 5.66, HBA 5, HBD 0, PSA 58.81, QED 0.41
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CC(F)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: NNUNPUDMIREXKZ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.64, ALogP 4.17, HBA 6, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): CCOC(=O)CCC(=O)N1CCc2ccccc21
InChIKey: YTMPPLAKDQKOFM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Covalent inhibition of glycosylated Notum 1 (unknown origin) using OPTS as reporter substrate incubated for 40 mins by microplate reader based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 247.29, ALogP 1.92, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)CCCc1ccc(I)cc1
InChIKey: MVFLJBSHVSTPLJ-LBPRGKRZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.23, ALogP 1.45, HBA 3, HBD 3, PSA 109.49, QED 0.53
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: QHFREDVVKLKNIS-YDPTYEFTSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 745.88, ALogP 0.81, HBA 10, HBD 4, PSA 210.95, QED 0.27
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N4CCOCC4)ncc3c2=O)C2(CCCC2)C1
InChIKey: RPHKKTXSFQMKRG-YDONVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.58, ALogP 2.74, HBA 8, HBD 1, PSA 100.79, QED 0.63
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1
InChIKey: OYWQYSATLUKKCZ-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.53, ALogP 4.25, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2ccc(-c3ccccc3)nc12
InChIKey: GXBUNULSGSQEQK-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 293.37, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C[C@H](CO)NC1=O
InChIKey: QHZOFIIZYHESTA-KDOFPFPSSA-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 431.41, ALogP 2.55, HBA 3, HBD 4, PSA 94.22, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C(C)C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: DEFKQDVHARYJMO-WJKQRCEYSA-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 532.58, ALogP 3.72, HBA 11, HBD 3, PSA 138.16, QED 0.29
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YHSPAWZSYODIRC-VABKMULXSA-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 614.06, ALogP 4.39, HBA 6, HBD 3, PSA 122.83, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1)C(N)=O
InChIKey: ITXTYOPPMVHVPK-OCCHSUAVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of RNATES-induced intracellular calcium flux measured after 10 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 55.47 nM (pChEMBL 7.260000228881836)
Descriptors: MW 5553.68
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2cc(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CBVCLVDILBVRMY-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): CC(C)COC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCC2
InChIKey: XRGDBRZYFKFAJY-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 = 28210 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.59, ALogP 6.01, HBA 4, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIKey: FMDIDNFNJFRIIL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.36, ALogP 2.05, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)n2cc3c(n2)CCC(Br)(Br)C3=O)c1
InChIKey: AZEAZTKVSUWTTG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.08, ALogP 3.5, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccccc1Cl
InChIKey: XFQUVXQAWUPZSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.71, ALogP 4.72, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)[nH]n1
InChIKey: RWSUQBPKJYHLJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 189.57 nM (pChEMBL 6.71999979019165)
Descriptors: MW 638.78, ALogP 4.4, HBA 12, HBD 4, PSA 155.73, QED 0.16
Compound (SMILES): C[C@@H]1CCCN1c1[nH]c2ncnc(N)c2c1C#N
InChIKey: FWMJSDVHISWSPV-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.29, ALogP 1.4, HBA 5, HBD 2, PSA 94.62, QED 0.79
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)NC[C@@H](C)O)ccn2)c1
InChIKey: QMCYZLBKKPKDHL-KGLIPLIRSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.53, ALogP 2.43, HBA 8, HBD 3, PSA 122.03, QED 0.46
Compound (SMILES): Ic1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GSXLWCSBSWPCDA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.23, ALogP 4.49, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CC(C)(O)CCNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: FPAOLBCQONNPAS-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 5.1, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)C1CCc2ccccc21
InChIKey: IFZQHKAYQNFFSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 191.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.6, ALogP 5.26, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: HOAIGTYCMVAJBD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.81, ALogP 3.49, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: MZDMDFWEUYOXDZ-CLRGXQBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 890.69, ALogP 3.46, HBA 24, HBD 2, PSA 299.82, QED 0.15
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: OJTGJRAKRGEDPI-NSHDSACASA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (329-824 residues) (unknown origin) using PT14 as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.34, ALogP 4.02, HBA 7, HBD 2, PSA 113.75, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1
InChIKey: XFIABFYWYBPNIT-DCSFLTRMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to DNA-tagged AKT1 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1212.02
Compound (SMILES): O=C(NC1CCOC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HDNFBOWPLBXOMY-KDMJMNFUSA-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 414.43, ALogP 4.65, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: MALHOOCRRAELHO-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 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.46, ALogP 2.44, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc(CNCCO)cn1
InChIKey: NBJCLSFWVPOLDZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.42, ALogP 3.81, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccncc3)ncc2=O)C(C)(C)C1
InChIKey: XXUIUVZONKBVMH-ACVCQEAVSA-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 466.63, ALogP 3.9, HBA 6, HBD 1, PSA 88.32, QED 0.7
Compound (SMILES): CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: PZNJITRXQKRPFY-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.4, ALogP 4.23, HBA 5, HBD 0, PSA 72.21, QED 0.62
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: LEPQPDCNPOOARB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.59, ALogP 5.31, HBA 5, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIKey: BTQLRKXQUJOKPL-QHCPKHFHSA-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 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 505.54, ALogP 3.72, HBA 7, HBD 2, PSA 90.82, QED 0.64
Compound (SMILES): Cc1cccnc1C(NC(=O)c1cc2nccc(C)c2[nH]1)C1CC1
InChIKey: WZWXRNQBIFYXJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.4, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1c(OCC(=O)NO)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: GVWDVDKJUMNNIT-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.31, ALogP 1.86, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): Cc1conc1C[C@H](C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIKey: MIPDBPLAUQFPGS-NSHDSACASA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.37, ALogP 4.39, HBA 5, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]
InChIKey: MWGXIMBXEYCCJR-UHFFFAOYSA-L
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 521.9, ALogP 5.38, HBA 5, HBD 3, PSA 116.92, QED 0.26
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3C(F)F)CC2)CC1
InChIKey: VVMHHKDXTBDEPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 198.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 604.09, ALogP 6.02, HBA 8, HBD 2, PSA 76.63, QED 0.3
Compound (SMILES): Cc1ccn(CCNC(=O)[C@H]2C[C@@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n1
InChIKey: XFMJOQYOQJMJOH-CALCHBBNSA-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 452.48, ALogP 5.07, HBA 3, HBD 2, PSA 62.71, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: HBJXSTZUNMSEQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7571 nM (pChEMBL 5.119999885559082)
Descriptors: MW 330.32, ALogP -1.34, HBA 5, HBD 5, PSA 167.69, QED 0.43
Compound (SMILES): O=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1(c2ccccc2)CCNC1
InChIKey: IVEGMVFUAFIOCP-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 481.57, ALogP 1.53, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2CC3(NC(=O)NC3=O)[C@@H](C)[C@H](c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: RLIQYZBUZWFDCY-PVRCLSPLSA-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 423.44, ALogP 2.77, HBA 5, HBD 2, PSA 97.39, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(F)c(F)cc12
InChIKey: LIQRGBKLQCPSNE-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.46, ALogP 4.66, HBA 5, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(N)=O
InChIKey: ULIROTACYRLDQH-FWEHEUNISA-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 > 74000 nM (pChEMBL 4.13100004196167)
Descriptors: MW 716.24, ALogP -0.03, HBA 10, HBD 5, PSA 219.74, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCS3(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: VTJGTCGSPASDKT-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.74, ALogP 3.94, HBA 6, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): Cc1nc(C(=O)N[C@H](C)C(F)(F)F)c2n1CCN(C(=O)Nc1cc(F)c(F)c(F)c1)C2
InChIKey: JDHPJVBVQKBIHK-MRVPVSSYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 4082 nM (pChEMBL 5.389999866485596)
Descriptors: MW 449.36, ALogP 3.34, HBA 4, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(C(=O)NCCN)cc1
InChIKey: DXOMPQSUBIVGOJ-KDSDJCGMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 0.626 nM (pChEMBL 9.199999809265137)
Descriptors: MW 607.45, ALogP -2.14, HBA 13, HBD 7, PSA 257.39, QED 0.1
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
InChIKey: CSPJPLIQFUNNNU-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.18
Compound (SMILES): NC(=O)c1sc2nccc(N3CCCC(CO)C3)c2c1N
InChIKey: IVOTYNUCUYJBAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 306.39, ALogP 1.19, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CEFPPDKMUCDGCU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.36, ALogP 3.31, HBA 6, HBD 2, PSA 98.94, QED 0.58
Compound (SMILES): O=C1NC[C@@H](O)[C@@H]1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WGCRMZGCTUIIHD-WEGSKQERSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 443.43, ALogP 2.72, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC
InChIKey: HHVNJGKFVQWDDR-ONWTZPQZSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells using FMZ as substrate by NanoLuc luciferase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 2788.01
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(C(C)(C)O)c1
InChIKey: WZBZMBZJNQJDFV-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.68, ALogP 3.32, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)cc1
InChIKey: WYHVLFSGMSULGK-HXUWFJFHSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.4, ALogP 4.73, HBA 4, HBD 3, PSA 144.26, QED 0.11
Compound (SMILES): O=C(O)Cc1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: YBLAHRLQSYUXDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.87, ALogP 3.16, HBA 7, HBD 1, PSA 98.72, QED 0.48
Compound (SMILES): COc1ccc(OCCN2C(C)(C)CCCC2(C)C)cc1.Cl
InChIKey: PPDDXKHZOQWUDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 291.44, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: CBVZXYPCVKQUFI-VKAVYKQESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 598.34, ALogP 6.31, HBA 6, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: KKKBWVASRHMJPO-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.47, ALogP 2.92, HBA 4, HBD 2, PSA 70.13, QED 0.7