lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(F)c4)c3)cc12
InChIKey: AWDVLLHYRCAWRG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.4, ALogP 4.4, HBA 3, HBD 4, PSA 100.01, QED 0.41
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1OCc1c(C)noc1C
InChIKey: UENYFFMKLXCQIQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.45, ALogP 2.7, HBA 6, HBD 1, PSA 76.83, QED 0.77
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: LKHQSPHXBYZIIO-RTYOPHJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 711.08, ALogP 13.61, HBA 4, HBD 2, PSA 58.92, QED 0.1
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(Cl)c1
InChIKey: FZHPXQZFELGAAX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.26, ALogP 5.77, HBA 5, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: WDOFFJTUMUIVIO-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.38, ALogP 2.9, HBA 8, HBD 2, PSA 87.81, QED 0.69
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCC(C(=O)Nc2ccccc2N)CC1
InChIKey: DEDAFFBFVPAVPU-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.65, ALogP 6.17, HBA 5, HBD 2, PSA 80.48, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: MXWOKHDKCWPNMH-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.47, ALogP 4.16, HBA 4, HBD 3, PSA 84.73, QED 0.44
Compound (SMILES): C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCOCCOCCOCCn1cc(CCC2(CCNC(=O)c3ccc(O[C@H]4CCCc5c(C(F)(F)F)nn(-c6cccc(C(=O)N(C)c7ccc8c(c7)OC(F)(F)O8)c6)c54)cc3)N=N2)nn1
InChIKey: SZZJCNABALMAFA-OCAGQWCKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1149.19
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIKey: RNABDMYFICCYAJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 4.39, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(Cl)cc4)c(C)c3[nH]2)c1
InChIKey: OJJHQXGHFSHODS-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.95, ALogP 5.08, HBA 3, HBD 3, PSA 69.81, QED 0.36
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: CWBHPKVRCVXXAA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.39, ALogP 3.02, HBA 7, HBD 2, PSA 78.58, QED 0.71
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: YCZZSMUPOFHSTB-SQDXPLQZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 17.55 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1243.52
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3ccc(F)c(Cl)c3)cn12
InChIKey: MYNNAWRUJAESHS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 98.34 nM (pChEMBL 7.010000228881836)
Descriptors: MW 473.9, ALogP 4.68, HBA 9, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)[N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)cccc32)[C@H](O)[C@@H]1O.[Na+]
InChIKey: GFDXXMYVEAGWET-FGLZCOHDSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.62, ALogP -0.79, HBA 10, HBD 7, PSA 209.93, QED 0.14
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CCCN3C[C@H](NC(=O)[C@@H](N)CCCc4cncnc4N)C(C)(C)C3)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIKey: ONVGPLRRLTYEAV-CRTJPARJSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Inhibition of biotin-labeled Halo/His-tagged p62 (unknown origin) incubated for 30 mins by AlphaLISA competition assay
Measurement: IC50 <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 775.01, ALogP 4.15, HBA 11, HBD 4, PSA 186.6, QED 0.21
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIKey: GUHVHFHWMHZQLM-LZSLGQGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 352.23, ALogP 5.38, HBA 1, HBD 1, PSA 32.86, QED 0.38
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc1)C2
InChIKey: PNFYYRPEJHJYJN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.52, ALogP 3.25, HBA 7, HBD 1, PSA 58.45, QED 0.7
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-KAYWLYCHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOC(=O)c4ccc(N(CCCl)CCCl)cc4)CC3)cc2)ncc1C(F)(F)F
InChIKey: LRQWNNKHKXQYFA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 50 mins by HTRF analysis
Measurement: IC50 = 4.279 nM (pChEMBL 8.369999885559082)
Descriptors: MW 759.66, ALogP 6.61, HBA 10, HBD 3, PSA 114.96, QED 0.09
Compound (SMILES): c1ccc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1
InChIKey: YWZQKDDGGOWKPO-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.65, ALogP 6.07, HBA 5, HBD 1, PSA 66.93, QED 0.3
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(O)CCC(C)(C)CC1)n2Cc1ccc(Cl)cc1
InChIKey: AOOGWPLSOUDHEO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.99, ALogP 2.77, HBA 8, HBD 2, PSA 102.28, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNCc2ccc(cc2)CNCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DAXQOHHRCYUTKR-ZPFJCZETSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (1 to 117 residues) assessed as dissociation constant incubated for 4 hrs by fluorescence polarization assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 2287.63
Compound (SMILES): C#Cc1ccc(O[C@H]2CCCc3c(C(F)(F)F)nn(-c4cccc(C(=O)N(C)c5ccc6c(c5)OC(F)(F)O6)c4)c32)cc1
InChIKey: RUHGKCDEDCEGMI-VWLOTQADSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 595.52, ALogP 6.93, HBA 6, HBD 0, PSA 65.82, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2ccccc2n1
InChIKey: LKXRXPLVROOZEE-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 353.35, ALogP 3.19, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nsc(NC(=O)C3=Cc4cc(Cl)ccc4OC=C3)n2)CC1
InChIKey: XSKFXTPHPDAZBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.99, ALogP 2.2, HBA 8, HBD 1, PSA 104.73, QED 0.7
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QEEHGEQTHZWMBR-XZOQPEGZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 477.57, ALogP 2.73, HBA 8, HBD 4, PSA 121.54, QED 0.37
Compound (SMILES): CCn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: MTQSBOVUQZMYLV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of FITC-labeled C-terminal ubiquitin LRLRGG peptide from HDAC6-ubiquitin binding domain (1109 to 1215 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) by FPPD assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 246.27, ALogP 1.43, HBA 4, HBD 1, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)cc(F)c3)cc12
InChIKey: PMOVEEJEVVWRGO-DAFODLJHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: AOCWASUFMCYJFB-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.51
Compound (SMILES): Fc1ccccc1CCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: TXFZGDPRONPOBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.43, ALogP 5.31, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): CC(C)[C@@H](Cn1cc[n+](Cc2ccccc2)c1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: XCURDGWUXYOFCG-ZMBIFBSDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 605.95 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.48, ALogP 5.71, HBA 2, HBD 2, PSA 49.94, QED 0.32
Compound (SMILES): CC1(C(F)(F)F)CN(C(=O)Nc2ccc3nonc3c2)c2cnc3cc(Cl)nn3c21
InChIKey: NEUFADRIOQLSDZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human full length His-tagged MALT1 (1 to 824 residues) infected in baculovirus infected Insect cells using Ac-LRSR-AMC as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 437.77, ALogP 3.79, HBA 7, HBD 1, PSA 101.45, QED 0.49
Compound (SMILES): Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)cc4)c4ccc(F)cc4)C[C@@H]3C)nc(=O)[nH]c2n1C[C@@H]1CCCO1
InChIKey: KQQCANWNYHSOQD-WYEJZRMESA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of recombinant human DGKalpha using DLG as substrate preincubated with compound followed by substrate addition and measured after 90 mins in presence of ATP by ADP-Glo reagent based analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 548.64, ALogP 4.57, HBA 7, HBD 1, PSA 79.28, QED 0.38
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: AVJXHKFPHKNMML-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.66, ALogP 7.09, HBA 6, HBD 3, PSA 98.5, QED 0.16
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CCCN3C[C@H](NC(=O)[C@@H](N)CCCn4ccnc4N)C4(CC4)C3)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIKey: BKISXELQBLZWCN-BFGHQLCRSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Inhibition of biotin-labeled Halo/His-tagged p62 (unknown origin) incubated for 30 mins by AlphaLISA competition assay
Measurement: IC50 <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 760.99, ALogP 3.77, HBA 11, HBD 4, PSA 178.64, QED 0.21
Compound (SMILES): CCNNC(=O)c1ccc(C(=O)N2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: RXWQOIFKIWMQSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.8, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3nccn23)c(O)c1
InChIKey: LBURYRMIAYTCRA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.41, ALogP 2.01, HBA 8, HBD 2, PSA 87.81, QED 0.74
Compound (SMILES): CO[C@@H](C)COc1cc(C(=O)Nc2nc(C)cs2)nc2ccsc12
InChIKey: SIIOLWSJKTVLDI-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.46, ALogP 3.73, HBA 7, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5ccc(F)cc5)CC4)C=C[C@@]31CCN(C)C2
InChIKey: YZXMINZUVZEFFI-QECWJDIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 399.37 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.63, ALogP 4.39, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: OKMVGMBIEZLIEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 6609 nM (pChEMBL 5.179999828338623)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): COc1ccccc1Nc1c(N[C@H]2CC[C@H](Oc3ccc(C#N)cc3)CC2)c(=O)c1=O
InChIKey: NLIFFEKEEFNILN-SAABIXHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK cells by whole-cell patch clamp assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.47, ALogP 3.71, HBA 7, HBD 2, PSA 100.45, QED 0.57
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: HTBJANXQBQXJTQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.42, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](C/C=C/c2ccccc2)c2ccccc21.[Br-]
InChIKey: WLCGTBFHTRPFFI-VLOASBBJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 236.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 623.62, ALogP 8.11, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): S=C1Cc2cccc(Br)c2N1
InChIKey: DZTOUDMGPNXECT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): Cc1c(-c2ccc(F)cc2)ccc2nc(-c3ccc(CNCCO)cc3)[nH]c12
InChIKey: JJMQPOFJQKCHSC-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.43, HBA 3, HBD 3, PSA 60.94, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: LVXAHOOVOWEJHG-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.63, ALogP 3.66, HBA 8, HBD 2, PSA 99.85, QED 0.65
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCCOCC2CCCO2)n1
InChIKey: TXIBSRMNLDNJFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.51, ALogP 4.65, HBA 5, HBD 1, PSA 60.81, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(N2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: DVQSJIVCMGRKGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 356.43, ALogP 4.29, HBA 4, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: IULKFLICRGKLQC-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.66, ALogP 3.02, HBA 9, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): CCc1cc(OC)c(CC(C)N)nc1OC
InChIKey: GDOVWZWHHAEKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 224.3, ALogP 1.55, HBA 4, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccs1
InChIKey: XYSVYCYFRXWJMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.59, ALogP 7.24, HBA 7, HBD 2, PSA 86.52, QED 0.27
Compound (SMILES): N.N.O=c1[nH]cc(CN2C[C@H](COP(=O)(O)O)[C@@H](O)C2)cc1CO
InChIKey: JFDLGBGPYYSIDT-OXPNAJOUSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.26, ALogP -1.23, HBA 6, HBD 5, PSA 143.32, QED 0.41
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccnc2)c1
InChIKey: CUZLWSHCUZJSLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.46, ALogP 4.13, HBA 6, HBD 1, PSA 102.62, QED 0.73
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: XTNPEIFOTIXCLL-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 438.62, ALogP 3.18, HBA 5, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): CN1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: IPXMAXBUEDRPDH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 551.64, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4cc(F)c(F)c(F)c4)nc3)n2)C1
InChIKey: IMZZBUXYLVKDCX-CYBMUJFWSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.51, ALogP 2.83, HBA 10, HBD 3, PSA 148.25, QED 0.38
Compound (SMILES): CCCCCCNC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: HWJYXPDECPRVIP-INIZCTEOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 637.3, ALogP 5.14, HBA 4, HBD 4, PSA 96.61, QED 0.2
Compound (SMILES): N.N.O=c1[nH]c(CN2C[C@H](COP(=O)(O)O)[C@@H](O)C2)c(CO)c(=O)[nH]1
InChIKey: VNDUHRDNDRVLDF-JZTSNQMASA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.25, ALogP -2.54, HBA 7, HBD 6, PSA 176.18, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)cc(-c2ccccc2)nc1N
InChIKey: BLORGSCLWGYRAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.22, ALogP 4.63, HBA 3, HBD 1, PSA 62.7, QED 0.73
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc1)C2
InChIKey: YXYBHRORJSDZTQ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 418.55, ALogP 3.49, HBA 7, HBD 1, PSA 58.45, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: MIMIJIHOXOFBRL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.5, ALogP 3.6, HBA 7, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): O=C1Nc2cc(I)ccc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: XZYZFQRMJMMANU-XCVCLJGOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): C/N=C(/c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1Cl
InChIKey: WRXWVYIFLHDEQO-QCWLDUFUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.92, ALogP 5.75, HBA 6, HBD 1, PSA 97.75, QED 0.39
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)NCc3cn(CCOCCOCCOCCNC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c4)nn3)c2O)C(C)(C)C)o1
InChIKey: BWDYGBDQGYPEEH-GGCSAXROSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as equilibrium dissociation constant using furimazine as substrate incubated for 90 mins by NanoBRET saturation assay
Measurement: Kd = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1102.24
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cnc[nH]1
InChIKey: MVZCZOSZVHVSMP-ONNFQVAWSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.12, ALogP 2.51, HBA 2, HBD 2, PSA 57.78, QED 0.62
Compound (SMILES): CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIKey: LGCLACSGYALGRU-QHCPKHFHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 615.51, ALogP 6.64, HBA 7, HBD 1, PSA 103.12, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: MMZNSFGNZLNDCE-DIZVHYTASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate pre-incubated for 15 mins followed by substrate addition and incubated for 30 mins by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.99, ALogP 2.79, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KVOWVZVYTJJULW-KAYWLYCHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: OARLLWYZXGSJHA-XZOQPEGZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 463.54, ALogP 2.42, HBA 8, HBD 4, PSA 121.54, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: NMQCYHYFWHUCJE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.62, ALogP 3.62, HBA 8, HBD 1, PSA 77.07, QED 0.65
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIKey: AQDBIXQGLAUSIM-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.42, ALogP 4.25, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCCC5)CC4)cc3)CC2)n1
InChIKey: LBOMOXGCOFWDJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.64, ALogP 5.29, HBA 6, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XMLGMPFIAOVVLK-UNMCSNQZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.24, HBA 3, HBD 3, PSA 91.06, QED 0.48
Compound (SMILES): CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cc2)CCC3)c1)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: VURBNJZRNJIOOS-DEOSSOPVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing HS-YFP assessed as restoration of channel function incubated for 24 hrs by florescence based analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 643.54, ALogP 7.5, HBA 7, HBD 1, PSA 109.38, QED 0.21
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
InChIKey: ZIYNGHHSJPHOPY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.45, ALogP 3.08, HBA 5, HBD 1, PSA 67.6, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DAKDKZBRXMHUGO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.66, ALogP 2.85, HBA 9, HBD 2, PSA 97.3, QED 0.56
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccsc2)c1
InChIKey: KVRLGZJHPHSCNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.5, ALogP 4.79, HBA 6, HBD 1, PSA 89.73, QED 0.7
Compound (SMILES): Cn1ncc(CC(=O)N(CC2(O)CC2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: APSDSIOSQYFJMN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.62, ALogP 3.92, HBA 5, HBD 2, PSA 87.46, QED 0.45
Compound (SMILES): Cc1ncsc1/C=C1/C(=O)Nc2ccc(I)cc21
InChIKey: ATLMJJBFXYWVQR-BJMVGYQFSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.2, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3Cl)COC(C)(C)C4)C2)C1
InChIKey: XHYARIZOASKQCG-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.03, ALogP 5.34, HBA 5, HBD 1, PSA 65.9, QED 0.49
Compound (SMILES): C[C@H]1CCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-PRWKNARSSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): O=C(NO)C(CC1CCCCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: GOTCYBLBMLOZEL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 464.57, ALogP 3.89, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): CC(C)n1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: SKFNMIIHVYPAQP-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 518.66, ALogP 3.55, HBA 8, HBD 3, PSA 104.54, QED 0.36
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1
InChIKey: HCQUOBBLKUAHMF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 3.47, HBA 5, HBD 1, PSA 67.6, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc2c(c1)N(C([2H])([2H])[C@H]1CCCN1C([2H])([2H])[2H])CC2
InChIKey: ZCZFQTFYJSSYIC-SQRNLONQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 246.35, ALogP 2.15, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ncc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: YFCWXWRDUFMOGD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.56, ALogP 3.57, HBA 7, HBD 0, PSA 98.69, QED 0.69
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCC[C@@H](C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: KTVMHOIESPVLAI-NZSAHSFTSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: QQSVMEGPKQDBIM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1
InChIKey: YPLTXPUCWWZIEY-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.56, ALogP 3.34, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC[C@H](C)O)nc2N1C(C)C
InChIKey: AJDGUZJWZJKMPK-LAUBAEHRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.63, ALogP 2.84, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LCOKRNKLIZAPQS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C4CCOCC4)nc23)CC1
InChIKey: WRILFOYUCBMSAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as reduction in luminescence signal by bright glo reagent based luminescent cell assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.5, ALogP 4.35, HBA 6, HBD 2, PSA 106.36, QED 0.53
Compound (SMILES): [2H]C([2H])(NC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F)C(F)(F)C(O)c1ccc(F)cc1
InChIKey: FNRCSGQLGPGABP-KBMKNGFXSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.85, ALogP 4.01, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): Cc1cnn2c(N[C@@H]3CCCN(C)C3)nnc(-c3ccc(C(F)(F)F)cc3O)c12
InChIKey: GIBQXCWTOWVJAW-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.41, ALogP 3.33, HBA 7, HBD 2, PSA 78.58, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2[nH]ccc2cc1Cl
InChIKey: GPCPVEDBTYBIFV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.72, ALogP 5.09, HBA 1, HBD 2, PSA 44.89, QED 0.67