lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CCc3ccccn3)nn2)cc1
InChIKey: YKRBAGNCPWIGQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC1 expressed in Sf9 insect cells using aminoluciferin peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.57, ALogP 5.15, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): O=C(CCNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VWEAFAKKMJQHIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.43, ALogP 2.23, HBA 7, HBD 3, PSA 103.27, QED 0.54
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3CC3)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: YSVBPVHGWPALCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 608.7, ALogP 4.22, HBA 9, HBD 4, PSA 158.19, QED 0.15
Compound (SMILES): COc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: TVDDNFCQYSVOMY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.41, ALogP 3.87, HBA 6, HBD 2, PSA 89.27, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TWYADAIGENLGJV-CPYNCPHCSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1853.14
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1ccccc1O
InChIKey: CIINPVSKEZIMIH-VOTSOKGWSA-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 assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.75, ALogP 6.28, HBA 9, HBD 2, PSA 128.44, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2ncnc3sccc23)cc1
InChIKey: IIKOJKHCDHVEHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.41, ALogP 2.98, HBA 6, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)N(C(=O)c2ccccc2)C(NNS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)S1
InChIKey: AXMBLTAIYGEPNC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 CD (unknown origin) by colorimetric assay
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 501.55, ALogP 0.99, HBA 8, HBD 4, PSA 161.3, QED 0.29
Compound (SMILES): Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIKey: TUTRJXPQINJBQX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.73, ALogP 5.48, HBA 7, HBD 2, PSA 110, QED 0.32
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(CNS(C)(=O)=O)c3)[C@@H]2C)c1Cl
InChIKey: YJNYCIHIYFUFHN-AWEZNQCLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 537.47, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 544.8 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(Cl)cc3)nc2C)ccc1OC
InChIKey: UTUCZNCAYIBMAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): CC(C)(Oc1ccc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1)C(=O)O
InChIKey: VCDGSKQDTUILDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 276.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.39, ALogP 3.92, HBA 4, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cn1c(COc2cccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c23)cnc1[N+](=O)[O-]
InChIKey: IQXSROPJVKQSPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 589.58, ALogP 2.57, HBA 9, HBD 1, PSA 156.56, QED 0.24
Compound (SMILES): C=CCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(N)s3)nn2)c1
InChIKey: MVHPBYXONXKKGD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.61, ALogP 4.39, HBA 8, HBD 2, PSA 115.91, QED 0.27
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCCN4CCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HGUYPPYOIOGKSD-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.36, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1
InChIKey: LFAILFCZRLHSBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.4, ALogP 3.17, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): N#Cc1ccc(C(CCCc2ccc(F)cc2)n2ccnc2)cc1
InChIKey: DWTZRRDESNIAOO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.38, ALogP 4.51, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LJPWCIQKRXINTC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.71, HBA 4, HBD 2, PSA 84.22, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4
InChIKey: BPMBKMXEWRMWFM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.37, ALogP 4.51, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIKey: KHWUVCFCPVRNJZ-UEMWQVMZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Menin Binding Affinity: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), was determined as 1.4 nM.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 677.84, ALogP 4.13, HBA 8, HBD 1, PSA 123.05, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: YSZMLSYYMOAFQN-PULFFUANSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to full length human His-tagged ROR1 (937 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1267.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LZTVHNHNSOLUBX-SCFUHWHPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of human sigma 1 receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.82, ALogP 2.33, HBA 8, HBD 4, PSA 112.66, QED 0.46
Compound (SMILES): Clc1cc(Cl)c2oc(Cn3ccnc3)cc2c1
InChIKey: AWNVMJNMUDBPQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6251.73 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.12, ALogP 3.98, HBA 3, HBD 0, PSA 30.96, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIKey: WNZLTHXUQPCKNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.58, ALogP 5.93, HBA 7, HBD 1, PSA 97.86, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(Sc2cccc(Oc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIKey: BZVUYJGCYLMFGX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.95, ALogP 5.02, HBA 6, HBD 4, PSA 122.24, QED 0.27
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(C(=O)Nc3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: OXHNNUAFGVXSPG-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIKey: IDOXZHLMTUPQGB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.44, ALogP 4.92, HBA 5, HBD 2, PSA 96.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: VEXQCJFMMRCIJK-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 341.38, ALogP 4.56, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): C=CC(=O)N1CCN(CCCOCc2ccccc2)CC1
InChIKey: RTIIPNSRWUVQFU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of N-terminal 6xHis-tagged human TEAD3 auto palmitoylation (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells by ABPP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.39, ALogP 1.92, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: CRVLKOHKDVUBAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.5, ALogP 3.72, HBA 7, HBD 4, PSA 124.69, QED 0.36
Compound (SMILES): CCOC(=O)C([Se]c1ccccc1)([Se]c1ccccc1)C(=O)OCC
InChIKey: DETDLZIKYSAZOW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrofluorometry assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.29
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)NCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: LEDAAIRLMHFASE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 29.29 nM (pChEMBL 7.53000020980835)
Descriptors: MW 770.29, ALogP 5.29, HBA 10, HBD 3, PSA 156.14, QED 0.1
Compound (SMILES): CC(C)=CCc1cc(/C=C/C#N)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: VYCVIBNRARTBRH-SNAWJCMRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.46, ALogP 4.97, HBA 2, HBD 1, PSA 52.89, QED 0.59
Compound (SMILES): O=C(CNCc1ccccc1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
InChIKey: NJJOKGWFZQVSMR-HDICACEKSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.48, ALogP 3.5, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(F)c(F)cc32)N1
InChIKey: VPXMBOJFMDAWAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.36, ALogP 4.15, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: FDPWVTMBAPJHKT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.89, ALogP 5.02, HBA 6, HBD 0, PSA 48.01, QED 0.43
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](O)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: OOSJASXCDJBQKB-SJCJKPOMSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.83, ALogP 3.68, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): Cc1cc(C)cc(NC(=O)N/N=C/c2ccc(C(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
InChIKey: SYAXNPNAVBJKPK-YPHBLPMBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 577.68, ALogP 5.82, HBA 8, HBD 2, PSA 116.71, QED 0.2
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4nc(C(F)F)n(C)n4)c(C)n3)C2)c(F)cn1
InChIKey: ADBIDSWNOQWYKU-OCCSQVGLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 489.5, ALogP 3.48, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccc(Cl)c(Cl)c1
InChIKey: WTAPVURCBKGITK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.36, ALogP 6.36, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): Nc1cc(OCCOCCn2cc(COc3cc(N)nc4ccccc34)nn2)c2ccccc2n1
InChIKey: LBUMFZCQRMHQLV-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: MZWFNJJPXNVDPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.06
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QVDNFGZSXCSHGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.02, ALogP 1.92, HBA 18, HBD 5, PSA 247.48, QED 0.04
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)sc1Cl)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: BONGPDVRQLSPFY-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 536.25, ALogP 6.75, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(F)c1
InChIKey: CXNQGMCWFTWNKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): CCCNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: RTXASYSPRMBISX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 40.21 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.45, ALogP 1.77, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc21
InChIKey: FSQRVJNBMONDDZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.17, ALogP 4.68, HBA 6, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): C=CC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: BGGHEJHNYNDQGG-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.54, ALogP 3.66, HBA 5, HBD 1, PSA 74.35, QED 0.64
Compound (SMILES): [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)c(C)c3)n2-c2cccnc2)C1([2H])[2H]
InChIKey: UJGTUKMAJVCBIS-FYTHAERESA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.68, ALogP 5.65, HBA 8, HBD 0, PSA 86.97, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccs2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PPWNWLVDXHWRML-ONTIZHBOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.72, ALogP 2.69, HBA 6, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCC(C(=O)N(CCO)CCO)CC4)cc1F)(C3)C2
InChIKey: JORXRLWLQWLMRB-XUHRFWLISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 544.71, ALogP 3.72, HBA 5, HBD 4, PSA 105.14, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: GRTUCEOYBLSCJP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 809.88, ALogP 4.05, HBA 12, HBD 3, PSA 197.82, QED 0.14
Compound (SMILES): Cn1ncc2c(NCCC(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SAYYUFGLOGLAPA-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.39, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LJEGPTWBDNCYNI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 450.44, ALogP 2.06, HBA 11, HBD 3, PSA 144.66, QED 0.38
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CNCCF)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CZYIRZZZXMJRCA-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 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.05, ALogP 6.57, HBA 7, HBD 1, PSA 85.63, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: IXCGVPOLUNEJDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCC3(N)CC3)nc21
InChIKey: VXBCCABQJNVXGF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.37, ALogP 2.15, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCCn4cc(CCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RVWBTXSGZFJYEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 861.79, ALogP 4.82, HBA 12, HBD 4, PSA 213.61, QED 0.08
Compound (SMILES): Cn1cc(Cl)c2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)cnc21
InChIKey: GANCYBRNJQGHKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.86, ALogP 4.47, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(=O)O)cc4)nc32)cc1
InChIKey: DVXROIBVRGHZFU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.37, ALogP 1.88, HBA 6, HBD 3, PSA 143.96, QED 0.49
Compound (SMILES): COc1nc(O[C@@H]2CCc3c(-c4ccccc4)cccc32)ccc1CNCCO
InChIKey: XCQQKJDPFVDCJW-JOCHJYFZSA-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 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.48, ALogP 3.91, HBA 5, HBD 2, PSA 63.61, QED 0.57
Compound (SMILES): CN(C(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: RQCDUJKNJRGGQI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.71, HBA 5, HBD 1, PSA 80.8, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(NC(=O)c3ccc(N(C)C)cc3)c3c2OCO3)c2c(N)ncnc21
InChIKey: UZVJLXNNUMIRPY-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.61, ALogP 3.3, HBA 10, HBD 2, PSA 140.73, QED 0.33
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIKey: CXIYZCPODRYEPM-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.41, ALogP 3.56, HBA 5, HBD 2, PSA 63.07, QED 0.7
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCN(C3COC3)CC2)s1
InChIKey: DNTCCAAURKYMSX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 517.01, ALogP 3.46, HBA 10, HBD 1, PSA 111.59, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: VLYRQMNIIWHHHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 265.32, ALogP 2.98, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N[C@@H]1c2cnccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: AWIFDPWEOIFEPD-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.55, ALogP 3.07, HBA 8, HBD 2, PSA 112.74, QED 0.48
Compound (SMILES): Cn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: WUZPMXBCFREYEO-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.36, ALogP 3.35, HBA 8, HBD 6, PSA 199.79, QED 0.17
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C#N)cc(OC(F)(F)F)c2)s1
InChIKey: GYTGURXXLPJVIU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.39, ALogP 3.94, HBA 8, HBD 1, PSA 110.02, QED 0.65
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2)c1=O
InChIKey: OVFGQMUQAILPHH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.39, ALogP 1.64, HBA 5, HBD 1, PSA 80.64, QED 0.88
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC34CC4)nc12
InChIKey: DTTXNBYWXUSADQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 587.53, ALogP 6.94, HBA 8, HBD 1, PSA 91.93, QED 0.25
Compound (SMILES): N#CCC(NCC1CCC1)c1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: RBVDAJRBGYVITK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.52, ALogP 2.62, HBA 8, HBD 2, PSA 116.59, QED 0.42
Compound (SMILES): c1cncc(CNc2ncc(-c3ccncc3)c(-c3cccs3)n2)c1
InChIKey: SIKDFLYIBJNBKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.43, ALogP 4.27, HBA 6, HBD 1, PSA 63.59, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)c1
InChIKey: QAYXVHFOFPNFQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4899 nM (pChEMBL 5.309999942779541)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2F)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: GSDYWICUTDDKGB-HJPURHCSSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 446.48, ALogP 3.65, HBA 3, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): COc1ccc(CCNc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: DRBMPFHGLUTGEN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2801 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.86, ALogP 2.05, HBA 8, HBD 3, PSA 102.91, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(C(=O)c3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: QSZOCKNHFMYCPA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.31, ALogP 3.31, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): O=C(CCCCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: NEOHWYDNGSANEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.44, ALogP 3.62, HBA 6, HBD 5, PSA 139.45, QED 0.17
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: JXRXJLRNAPKXNK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.61, ALogP 3.75, HBA 6, HBD 3, PSA 108.36, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)c(Cl)cc1NC(=O)c1ccccc1C
InChIKey: VUSNWNTWQCLKQM-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: XPAFCMZUYAKWSK-BMSJAHLVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.33, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C(=O)Nc2ccccc2)n1
InChIKey: GNWVWUDEUYLBJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.44, ALogP 4.38, HBA 9, HBD 3, PSA 139.9, QED 0.3
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCO)c2)cccc1-c1ccccc1
InChIKey: HOOQGJHXBOHGNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 493.61, ALogP 5.51, HBA 6, HBD 3, PSA 86.54, QED 0.23
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1CNS(C)(=O)=O
InChIKey: SOIFONLHRMYFHD-TUAOUCFPSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.44, ALogP -0.74, HBA 5, HBD 3, PSA 112.73, QED 0.57
Compound (SMILES): CC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: UGYUFJPHSWYELP-DVZOWYKESA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 3.37, HBA 7, HBD 2, PSA 92.68, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nn(-c3ccc(F)cc3)c(C)c2C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: FBIBODLMGQQTEX-GCBPPVMSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.54, ALogP 6.13, HBA 6, HBD 0, PSA 70.42, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: MICHEQZXWLTCEE-VBHAUSMQSA-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 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 578.61, ALogP 1.57, HBA 11, HBD 3, PSA 186.94, QED 0.17
Compound (SMILES): CC(C)C[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YSBCFQVEEKUZSU-KXQKXUNCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.12, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CCN1CCC(CN(C(=O)[C@H]2CCN(Cc3ccccc3)C2)c2ccc([As](O)O)cc2)CC1
InChIKey: LXEHZSWUYHSECE-QHCPKHFHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 513.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RPAKSZVHYAVLRI-LVZFTXSOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1554.88
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-c4sc(N5CCOCC5)nc4-c4ccc(F)cc4)n3)ccc21
InChIKey: VTQNLNVSDRKWLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 543.67, ALogP 5.5, HBA 9, HBD 1, PSA 71.34, QED 0.28
Compound (SMILES): Nc1ccc2ncn(C3CCC(=O)NC3=O)c2c1
InChIKey: WGMHCOALNRTCSZ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.25, ALogP 0.6, HBA 5, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1coc2ccccc12
InChIKey: MNMACALOHIRIIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 326.31, ALogP 3.69, HBA 5, HBD 2, PSA 105.61, QED 0.53
Compound (SMILES): Cl.NCCNC(=O)c1cccc(COc2ccccc2NC(=O)c2cc([N+](=O)[O-])c[nH]2)c1
InChIKey: ZGWQUSCFNKOZIL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 2.44, HBA 6, HBD 4, PSA 152.38, QED 0.31
Compound (SMILES): NCCNC(=O)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: HDLJJNAQENQPOI-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.81, ALogP 2.66, HBA 6, HBD 2, PSA 103.27, QED 0.66