lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cncc(N)c1
InChIKey: RRMAWIVCXAXUFU-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 484.57, ALogP 6.16, HBA 8, HBD 3, PSA 125.43, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(Cl)nc3)n2)cc1
InChIKey: SVCMYWOLKDQVAB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 423.78, ALogP 4.44, HBA 6, HBD 2, PSA 89.03, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: NWEBEIDTBFNPFS-DYUDZYLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1773.96
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc([N+](=O)[O-])c4C3=O)o2)c(Cl)c1
InChIKey: QFKJIIDNPJUCAW-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.76, ALogP 4.67, HBA 6, HBD 1, PSA 127.72, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccccc1
InChIKey: XXFBRXQVPJVXFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 226.28, ALogP 3.01, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc2c(Nc3ccc(C4(C(=O)NO)CCOCC4)cc3)ccnc2n1
InChIKey: ZPBBTWMTHNNSEO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 394.43, ALogP 2.94, HBA 7, HBD 3, PSA 105.6, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccccc2OC)c[nH]1
InChIKey: KWTZXSIKQSOROG-OFNKIYASSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.59, ALogP 4.67, HBA 5, HBD 4, PSA 118.05, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ULXBQIHQKPCWBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 658.65, ALogP 5.92, HBA 11, HBD 2, PSA 151.1, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: MKMIPOMHBKIAIX-RQSWOZRGSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 530.48, ALogP 0.79, HBA 10, HBD 4, PSA 156.03, QED 0.32
Compound (SMILES): CCNCc1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OCC)cc3Cl)c2=O)c1
InChIKey: MSSZYCLBNJHQBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 477.35, ALogP 3.28, HBA 8, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): OCc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: MXYHFOZXERERET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.81, ALogP 3.16, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): OCCOCCNc1cc(-c2cncc(F)c2)nc2c(-c3ccccc3)cnn12
InChIKey: KXTYZZVFLDSZFO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.42, ALogP 3.02, HBA 7, HBD 2, PSA 84.57, QED 0.45
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1C
InChIKey: WTUAGUQVHDLHOD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.5, ALogP 1.56, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC1(c2ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)c(F)c4)n3)c(F)c2)CC(F)(F)C1
InChIKey: HXIZYYRHEAQKNP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 646.64, ALogP 7.12, HBA 7, HBD 1, PSA 99.36, QED 0.16
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2C)NC(=O)CCC3)n1
InChIKey: UOCIFROHZWUARW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.49, ALogP 3.28, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: JEPZYBHBOURRDH-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 556.95, ALogP 3.52, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): CCCNNC(=O)CCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3
InChIKey: KFRDVANZTLCCRV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.52, ALogP 3.96, HBA 6, HBD 3, PSA 97.38, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCCCC(=O)NO)cc1
InChIKey: ZFAMSUVXXVVSQF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 619.79, ALogP 6.52, HBA 8, HBD 4, PSA 153.44, QED 0.08
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 17660 nM (pChEMBL 4.75)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): O=c1c(NCCc2ccncc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: AWRWLEJZVQSCSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C(O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: NWMQLFGVKVZTLW-DNIBEGIYSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 616.95, ALogP 3.79, HBA 7, HBD 2, PSA 103.59, QED 0.41
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1=C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: ICGPTSCLRPRQAC-UXHICEINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.6, ALogP 2.98, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: OMEJXVUXCSYACM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.215 nM (pChEMBL 9.670000076293945)
Descriptors: MW 832.93, ALogP 2.55, HBA 15, HBD 1, PSA 175.85, QED 0.21
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)Nc4cccc(Cl)c4)c3Cl)cn2)CC1
InChIKey: OFYJBBONJSIXOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 503.46, ALogP 5.9, HBA 6, HBD 3, PSA 96.17, QED 0.4
Compound (SMILES): O=C(O)CCCN(c1ccc(Cl)cc1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: NRMSSPYIYNSDIY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.81, ALogP 5.91, HBA 3, HBD 1, PSA 53.43, QED 0.55
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cnc2ccc(OC[C@H]3CNCCO3)nn12
InChIKey: USLKXRYEPWSAOE-CQSZACIVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.38, ALogP 1.64, HBA 7, HBD 2, PSA 89.36, QED 0.58
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: GOJSNDWDDNQBIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 554.69, ALogP 3.63, HBA 9, HBD 3, PSA 152.79, QED 0.34
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3cc[nH]n3)cc2n1
InChIKey: LLUMADBAMQNDET-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): C[C@@H]1OCc2c1c(N)nc1cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc21
InChIKey: UXDMJCDMRWFBKD-HXPMCKFVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.44, ALogP 4.04, HBA 6, HBD 1, PSA 90.57, QED 0.62
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: CFCSMBSQNKYKLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 600.63, ALogP 1.73, HBA 10, HBD 4, PSA 170.27, QED 0.1
Compound (SMILES): CNC1=NC(=O)C2(COc3ccccc32)c2nc(C(F)(F)F)ccc21
InChIKey: JYRBLVAGUPTXKG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.3, ALogP 2.29, HBA 4, HBD 1, PSA 63.58, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6c(F)cccc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: QGZUZPIXVBRDPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 24.58 nM (pChEMBL 7.610000133514404)
Descriptors: MW 523.59, ALogP 6.18, HBA 4, HBD 2, PSA 64.26, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: JIOBACMSNFBUKR-OWDCXRFMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1
InChIKey: KGZXGBORAXZYSS-DHDCSXOGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.45, ALogP 4.11, HBA 7, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)ccn2)cn1)NO
InChIKey: RJTKRDKFRKYRMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 5.65, HBA 7, HBD 4, PSA 130.4, QED 0.14
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)[C@@H](N)CCC(=O)O)C2)cc1C(=O)Nc1ccccc1Cl.Cl
InChIKey: XITMLCWSYDZXFW-DJKAKHFESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in FRT cells co-expressing ANO1 and YFP assessed as inhibition of 5HT-induced increase in iodide influx preincubated with compound for 10 mins followed by 5-HT addition and measured after 8 sec by YFP fluorescence quenching analysis
Measurement: IC50 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.01, ALogP 1.67, HBA 7, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: FTVJMUPSFIAGAL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 10736 nM (pChEMBL 4.96999979019165)
Descriptors: MW 422.5, ALogP 4.55, HBA 5, HBD 2, PSA 72.09, QED 0.63
Compound (SMILES): Cc1c(-c2ccc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: SPXMURTUIANLIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 510.53, ALogP 4.12, HBA 6, HBD 3, PSA 112.36, QED 0.33
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6cc(Cl)oc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: GNJAPPYGUBPSRN-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 0.941 nM (pChEMBL 9.029999732971191)
Descriptors: MW 632.48, ALogP 7.95, HBA 7, HBD 1, PSA 99.61, QED 0.17
Compound (SMILES): COc1ccnc(N2CCC3(CCN(Cc4cn([11CH3])c5ccccc45)C(=O)C3)CC2)n1
InChIKey: CGBFQHSPZVVRDP-BJUDXGSMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]Orexin A from recombinant human OX1R expressed in CHO-S cells by radioligand competition binding assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.53, ALogP 3.39, HBA 6, HBD 0, PSA 63.49, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc3cc[nH]c23)C1
InChIKey: JVPOJTZQMMDTCQ-SCLBCKFNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.51, ALogP 4.11, HBA 5, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): Cc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIKey: BLJSJTSJVLDHAI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 580.67, ALogP 4.71, HBA 7, HBD 2, PSA 114.62, QED 0.49
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: MOKNXMNAWLOVOQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 265.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.47, ALogP 4.14, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NC(C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): COc1ccc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc2c1
InChIKey: BPHIBMKUIMGSND-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4cccc(F)c4)cc3)sc3c2CCOC3)cc1
InChIKey: FHUXERPYKDPOFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 239.63 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2c(Cl)cccc2Cl)c2ccc(Cl)cc12
InChIKey: VQJBJLJKWCIAMP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.76, ALogP 4.6, HBA 6, HBD 1, PSA 85.6, QED 0.43
Compound (SMILES): COc1cc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN[C@@H](C)C(=O)O
InChIKey: NWVIINVPAOMXNH-IMRHEYAYSA-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) by HTRF assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.98, ALogP 6.16, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCOc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: FHRMSNFJTRFSBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 688.74, ALogP 5.74, HBA 9, HBD 2, PSA 129.23, QED 0.19
Compound (SMILES): Cc1cc(-c2cnn3c(-c4c(C)nn(-c5cccnc5)c4C)cc(N4CC5CCC(C4)O5)nc23)[nH]n1
InChIKey: MDKKCGMVJYMDNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.56, ALogP 3.66, HBA 9, HBD 1, PSA 102.05, QED 0.42
Compound (SMILES): CC[S+](CC)CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1.O=S(=O)([O-])C(F)(F)F
InChIKey: BHJKUFDKAPLLDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.43, ALogP 4.35, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VHEKBJPKRVFCHL-LJADHVKFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 796.97, ALogP 0.96, HBA 10, HBD 7, PSA 255.15, QED 0.07
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1Oc1ccccc1
InChIKey: TWVNWNVSCCRAEL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.5, ALogP 6.15, HBA 4, HBD 1, PSA 39.08, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cnc4ccccc4n3)n2)cc1
InChIKey: WOPVJCBPFFYACA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.39, ALogP 4.33, HBA 7, HBD 2, PSA 101.92, QED 0.48
Compound (SMILES): COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: IMXRRGZINFTTFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3cccc(-c4ccccc4)c3)CC2)ccn1
InChIKey: HTUNPGDTISEDDW-UHFFFAOYSA-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 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.56, ALogP 4.85, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(N)c3)c2cc1OC
InChIKey: LCUAIMRNDLFTPL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.78, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.71
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3nccs3)c2)nc(OC)c1OC(F)F
InChIKey: XKTGXXLZNKSASX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.42, ALogP 2.35, HBA 9, HBD 2, PSA 128.32, QED 0.55
Compound (SMILES): CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N
InChIKey: DHAGMIPSRSPWSH-GAJHUEQPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.7, ALogP 4.58, HBA 7, HBD 2, PSA 104.45, QED 0.49
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccnc(Oc4ccccc4F)c3)ccc21
InChIKey: QHNUQJLCLKKDHE-UHFFFAOYSA-N
Target: Ribosome biogenesis protein WDR12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZL7
Assay: Binding affinity to WDR12 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.48, ALogP 3.4, HBA 5, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): NOCC1CCNC1
InChIKey: ZTLUVRQAZGGKNA-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 116.16, ALogP -0.51, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3ccccc3[nH]2)c1
InChIKey: IZDIKFXKOXGHPG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 387.45, ALogP 2.72, HBA 6, HBD 1, PSA 82.94, QED 0.58
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)oc2c1
InChIKey: XDJQXWGXRHLYHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.82, ALogP 3.52, HBA 5, HBD 1, PSA 85.61, QED 0.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2)n1
InChIKey: XEKGIPDGPSMNNM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NCC1CCC1
InChIKey: GLOIWOGBTXYSDS-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 389.57, ALogP 4.88, HBA 5, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CCC(=O)C5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: CDTUSAUMNXHIJI-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.67, ALogP 5.13, HBA 5, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: NZFJJSOGELYCMB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 408.45, ALogP 3.54, HBA 6, HBD 1, PSA 88.85, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: YWMRJGWYRBBPFX-UNCTUWKVSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.06, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.[Na+]
InChIKey: LGAUNWBBGBAARR-RTYBTCLUSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 586.66, ALogP -2.5, HBA 13, HBD 8, PSA 247.74, QED 0.11
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCN(CCO)CC1
InChIKey: QSKYBLRNZGVRLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 633.78, ALogP 1.77, HBA 11, HBD 3, PSA 131.45, QED 0.31
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: ZUOJKCMATMQGRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.65, ALogP 3.91, HBA 9, HBD 1, PSA 103.79, QED 0.5
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4c(c2)CCO4)CCO3)cc1
InChIKey: FYFPBKKKAZVBBM-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 guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 363.5, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccnn2C)cc(-c2ccnn2C)c1
InChIKey: KINDYJBTMQJUIM-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 486.62, ALogP 4.23, HBA 7, HBD 1, PSA 77.21, QED 0.38
Compound (SMILES): C[C@H](Nc1cc([C@@H](Oc2nn(C)c3nnc(-c4n[nH]c(=O)[nH]c4=O)cc23)C(F)F)ccn1)C(F)(F)F
InChIKey: OXTXGQNAPCJGFD-WPPNPWJKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 513.39, ALogP 1.94, HBA 10, HBD 3, PSA 156.36, QED 0.31
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCCC4)cc3)ccnc2n1
InChIKey: YNMIMTFCLILUKE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.42, ALogP 3.75, HBA 6, HBD 2, PSA 93.57, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: BKZNCTUQRKJLSY-PMACEKPBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.74, ALogP 0.23, HBA 7, HBD 8, PSA 211, QED 0.05
Compound (SMILES): CCCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: WKQOPFFTLJGPCX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 426.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.47, ALogP 4.64, HBA 6, HBD 2, PSA 98.38, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)c3cnc4ncccn34)CC2)c(C)c1
InChIKey: UQRAXOFMDCSISN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.53, ALogP 1.84, HBA 7, HBD 0, PSA 87.88, QED 0.58
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1CN(C)CC1(F)F
InChIKey: DHADGYSCMCAABR-CMPLNLGQSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 298.34, ALogP 1.73, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: WGKOBLQDRIYREJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 584.63, ALogP 2.5, HBA 9, HBD 4, PSA 161.04, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: SINDOOSTAWZWEZ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.34, ALogP 4.23, HBA 6, HBD 3, PSA 129.73, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCC(C)CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)no2)C(C)C)cc1
InChIKey: UTANYUPQFUXOTC-NEONDBIBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 932.59, ALogP 8.57, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): CCCCCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: AGPPXZNMNMCROR-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.45, ALogP 5.5, HBA 1, HBD 2, PSA 27.82, QED 0.53
Compound (SMILES): Cc1ccccc1Cc1nc(SC2CCCCC2)[nH]c(=O)c1C
InChIKey: XUAWNNGKMFRRIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.48, ALogP 4.4, HBA 3, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COC(=O)C(C)(C)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: BYVPRQQEZHDMPB-SAABIXHNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 510.51, ALogP 5.43, HBA 6, HBD 2, PSA 95.12, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccncc4)cccc3s2)c1
InChIKey: XOANRHNGQWBVFI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCOC(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: SYUNANGZYHUHKW-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 12060 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.31, ALogP 2.95, HBA 5, HBD 2, PSA 86.47, QED 0.89
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(Cl)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: MOHQIZYFZYLSMR-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 724.14, ALogP 4.72, HBA 10, HBD 2, PSA 142.75, QED 0.25
Compound (SMILES): CN(C)C(=O)Cc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: IDWCYXNGJMJMSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.51, ALogP 1.43, HBA 10, HBD 2, PSA 148.3, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(Nc5ccc6scnc6c5)ncnc4c3)cc2)CC1
InChIKey: ZBESWMILXNBSCV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.59, ALogP 5.4, HBA 7, HBD 1, PSA 57.18, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3\N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: HWDVPHCNAYDKIY-QZNUWAOFSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 908.99, ALogP 10.14, HBA 8, HBD 2, PSA 109.21, QED 0.06
Compound (SMILES): COc1cc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC
InChIKey: RGKRIMPQMWLSAR-YDJKQYTMSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.72, ALogP 5.92, HBA 7, HBD 1, PSA 114.72, QED 0.45
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccco2)CC1c1cnc2ccccc2c1
InChIKey: AOCBOJHJIVFTJE-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.37, ALogP 3.37, HBA 5, HBD 1, PSA 96, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5ccc(C)cc5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: GCIDIVZVDNZGHA-ZBQRRTSWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 482.62, ALogP 5.37, HBA 5, HBD 0, PSA 43.82, QED 0.44
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[nH]c(=O)c1ccc(-c3cccc(-n4c(=O)[nH]c5c(F)cccc5c4=O)c3F)n12
InChIKey: BRCRMCDCGWVHJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 514.49, ALogP 3.95, HBA 6, HBD 3, PSA 112.36, QED 0.33
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(OC(F)F)cc3)cc2o1
InChIKey: GQUUMQRUZLOUPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.29, ALogP 5.03, HBA 4, HBD 1, PSA 51.47, QED 0.49