lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)cc1
InChIKey: AMDWMDLEIXAHBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.48, ALogP 2.19, HBA 6, HBD 2, PSA 118.28, QED 0.81
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cnc(OC)c3C)cc2F)c1=O
InChIKey: TUSGWASWNBFBGW-LBPRGKRZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 528.46, ALogP 2.68, HBA 10, HBD 2, PSA 133.39, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)cc2O)cc1Br
InChIKey: NQGDETVTUNMWRU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 297.11, ALogP 2.35, HBA 4, HBD 2, PSA 75.35, QED 0.89
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CN2CCCC[C@@H]2C(=O)O)c1
InChIKey: GOQOXASVCWOSGV-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 411.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 663.13, ALogP 7.4, HBA 9, HBD 1, PSA 127.03, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccncc2F)CCN1C(=O)N[C@H](C)c1cccc2nccn12
InChIKey: BFUPOVKMYASDGY-HUUCEWRRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.44, ALogP 2.85, HBA 5, HBD 1, PSA 65.77, QED 0.76
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc(C)n3)[C@H](C)C2)cn1
InChIKey: FNWYUHTYYMOKEC-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2cncc(C(=O)O)c2)cc1
InChIKey: XECBFIUOZGLOED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.49, ALogP 2.09, HBA 10, HBD 5, PSA 208.21, QED 0.26
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: WQBKWYZZOSUFDL-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.48, ALogP 2.66, HBA 5, HBD 2, PSA 74.16, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: UBPRBNRVPWGYDA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.7, ALogP 4.87, HBA 8, HBD 2, PSA 74.78, QED 0.32
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: XSLCXFXUQMWXQS-XTJRWQSTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1912.33
Compound (SMILES): O=C(CNC(=O)c1ccc(C(=O)O)cc1)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ROEMMYGTMWEFSC-LMQVKLHQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1182.43
Compound (SMILES): Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: UTHSJMMRZFAMFP-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.44, ALogP 3.11, HBA 8, HBD 3, PSA 129.98, QED 0.46
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccc(Cl)cc32)/Nc2ccccc2/1)NC1CCNCC1
InChIKey: XSOSAFZBAHWXFX-MJDDTXSZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 451.91, ALogP 2.72, HBA 6, HBD 4, PSA 103.85, QED 0.42
Compound (SMILES): O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(N2CC[C@H](Nc3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: ZWNSDSPPTNWLCK-NRFANRHFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 694.7, ALogP 3.7, HBA 14, HBD 3, PSA 177.86, QED 0.16
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)N)ccc2c1
InChIKey: RZUVQWKMLZQGEY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.41, ALogP 1.72, HBA 5, HBD 6, PSA 149.56, QED 0.19
Compound (SMILES): N=C(N)N[C@H]1C[C@@H](NC(=N)N)[C@H](Oc2ccc(C(=N)N)c3ccccc23)C[C@@H]1Oc1ccc(C(=N)N)c2ccccc12
InChIKey: WPTPTIZJFDBODF-MNHALERFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.67, ALogP 2.25, HBA 6, HBD 10, PSA 242, QED 0.11
Compound (SMILES): Cl.NC/C(=C\F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-XBYABQMDSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSC(N)=O)cc1
InChIKey: AEDGZRSPXUHWAW-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum CoLH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 252.29, ALogP 1.64, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): [2H]C1([2H])CC(c2c[nH]c3cccc(OCc4ccccc4)c23)C([2H])([2H])N1C
InChIKey: FCIVHOVDJNABED-IWFQOFTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor assessed as activation of calcium mobilization incubated for 2 mins by Calcium-6 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.17, HBA 2, HBD 1, PSA 28.26, QED 0.78
Compound (SMILES): C=CCn1cnc2c(-c3cccc4c3CC(COC(C)=O)c3c(C)ccc(O)c3-4)ncnc21
InChIKey: XTQQMPSLRALZIW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 4.56, HBA 7, HBD 1, PSA 90.13, QED 0.36
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: JELFHMNDZWDROS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.13
Compound (SMILES): OC[C@]1(c2ccc(O)cc2)NC[C@H](O)[C@H]1O
InChIKey: OWBLWUSUABOFPL-HBNTYKKESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 225.24, ALogP -1.1, HBA 5, HBD 5, PSA 92.95, QED 0.44
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)O)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: LKVAZUVUTWEAJN-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.53, ALogP 5.01, HBA 5, HBD 2, PSA 82.89, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: NZADVEIGDKAMHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.54, ALogP 3.86, HBA 9, HBD 2, PSA 114.63, QED 0.2
Compound (SMILES): N=C(N)N/N=C/c1ccc(Oc2ccc(Oc3ccc(/C=N/NC(=N)N)cc3)cc2)cc1
InChIKey: GIGPVNCTFBGFHP-OCHFTUDZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble recombinant human furin using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.47, ALogP 2.91, HBA 6, HBD 6, PSA 166.98, QED 0.18
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Cc4ccccc4)cc3)c2c1
InChIKey: VMQBXWLBBVDQKO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.36, ALogP 4.78, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc(C=O)nc4)ccc3C2=O)c1
InChIKey: QMXJJFNTGSBXQK-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 RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.6, HBA 5, HBD 0, PSA 68.73, QED 0.62
Compound (SMILES): C[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
InChIKey: DPNKJFYQVAIRFI-BBAXIROVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): O=c1[nH]cc(CCc2cc(Cl)cc(Cl)c2)[nH]c1=O
InChIKey: OAWJJXJGUNZYKW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.13, ALogP 2.16, HBA 2, HBD 2, PSA 65.72, QED 0.85
Compound (SMILES): COc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: QYPZKRHMEFQHRI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.21, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cncc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: VRDWYZKHRSNPIB-FRJUPVQCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 706.9, ALogP 6.7, HBA 11, HBD 2, PSA 126.97, QED 0.16
Compound (SMILES): Cc1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nc1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JNBPMYURRQJNGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.36, ALogP 3.91, HBA 6, HBD 1, PSA 113.85, QED 0.49
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)cn1
InChIKey: IKJOCGWQQJYDSM-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.48, ALogP 2.46, HBA 7, HBD 1, PSA 107.53, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cccc(Br)c3nc21
InChIKey: OQVALLCHUNTQGJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): CCCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: PATXGIDJFPHMTR-FNZWTVRRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.6, ALogP 5.07, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCc1ccc2c(c1)nc(NCCc1ccco1)n2Cc1ccccc1
InChIKey: FGBREMPNWNDRHM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.45, ALogP 4.89, HBA 4, HBD 1, PSA 42.99, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C(N)=O
InChIKey: IPOBYMPJYDLLHC-HOCLYGCPSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.692 nM (pChEMBL 9.15999984741211)
Descriptors: MW 453.42, ALogP 2.75, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4csc(C)n4)n3)s2)n1
InChIKey: RPXZUCOCEKQSRG-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.56, ALogP 3.31, HBA 11, HBD 2, PSA 101.64, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NCCCCC(=O)NO)c2C)c(=O)[nH]1
InChIKey: NCSFGDQXMIGORY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.8, ALogP 4.44, HBA 9, HBD 5, PSA 168.99, QED 0.11
Compound (SMILES): CCOC(=O)O[C@@H]1C(=O)/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2[C@H]2O[C@@H]2C[C@@H]1O
InChIKey: FSOHWXFDNUOMTO-QHKPTMJCSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.44, ALogP 2.21, HBA 10, HBD 2, PSA 141.12, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(F)cc1
InChIKey: QRSMRDQGARXWNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.02, ALogP 4.88, HBA 8, HBD 1, PSA 89.32, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: ONPUQJGXIGFCMO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.8, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCC(=O)N1CCOC(Cc2c(-c3c(C)cc(C(=O)NC)cc3C)nc3cc(C)ccn23)C1
InChIKey: IPSGCXWQMHMOKK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.57, ALogP 3.47, HBA 5, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2)cc1
InChIKey: FQRMOWOLSKYOQP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.6, ALogP 4.22, HBA 8, HBD 1, PSA 103.18, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCCC4)cc3F)c2cc1OC
InChIKey: RSXYTCBUHWIQEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.55, ALogP 5.29, HBA 8, HBD 1, PSA 90.74, QED 0.37
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-VZNYXHRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): CN1CCC(Cc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: BSXWVGKWFWOEKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.38, ALogP 5.22, HBA 4, HBD 2, PSA 78.09, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: BWMVPKKLGXJKDN-HQROJGGPSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21(DE3) incubated for 30 to 60 mins by fluorescent polarization assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 942.03, ALogP -0.32, HBA 15, HBD 9, PSA 289.4, QED 0.08
Compound (SMILES): CCN(C(=O)[C@H](C)Nc1nc(C)cc(C(C)C)c1C#N)c1cccc(C)c1
InChIKey: HSQPPSWFYDOUHV-KRWDZBQOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.49, ALogP 4.55, HBA 4, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCNCC1)NC2=O
InChIKey: MIWNZBMTVWCQLJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.49, ALogP 4.53, HBA 5, HBD 3, PSA 92.35, QED 0.5
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccn(CC(=O)Nc3ccc(Cl)cc3)n2)CC1
InChIKey: NCHPHBZMJYKGME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.91, ALogP 2.78, HBA 5, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: LVFUQAFCNNICJZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 464.55, ALogP 2.93, HBA 7, HBD 5, PSA 140.65, QED 0.35
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: HAEWETGPACPBIE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 430.81, ALogP 6.35, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-BOHWMMLXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): Cc1cc(CN2CCC(N)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: YELBNEVEPNGEGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Antagonist activity against recombinant human GST-tagged NSD3 PWWP1 domain (247 to 398 residues) expressed in Escherichia coli BL21(DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.6, ALogP 5.32, HBA 5, HBD 1, PSA 70.87, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])Nc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)C(C)N)C3)c12
InChIKey: PAMTZCQKOVUNOU-GKOSEXJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.51, ALogP 3.67, HBA 8, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc2OC(C)C)c1
InChIKey: BWXDVNSGSYYWDX-LGMDPLHJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 384.41, ALogP 4.58, HBA 5, HBD 2, PSA 91.58, QED 0.43
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCOc5cc(C#N)ccc54)cc23)ccn1
InChIKey: AFCXAERUVDFGQF-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.44, ALogP 4.74, HBA 5, HBD 2, PSA 86.62, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F
InChIKey: NIFBZWXTONJMSG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.51, ALogP 6.48, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2ccc(C)nc2C)c2nncn12
InChIKey: IAIGYWRSSIZFEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.42, ALogP 4.17, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C(C)C
InChIKey: VOIKTWRDHPKHIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 25.46 nM (pChEMBL 7.590000152587891)
Descriptors: MW 422.49, ALogP 2.31, HBA 9, HBD 1, PSA 100.78, QED 0.68
Compound (SMILES): Cc1c(C(C#N)c2cccc3c2OCO3)nc(SC(C)C)[nH]c1=O
InChIKey: JNFHEBORPNRLTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 343.41, ALogP 2.96, HBA 6, HBD 1, PSA 88, QED 0.68
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccc(CNC(C)=O)cc2)nc1
InChIKey: GUWUSYPBTCEGGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 398.51, ALogP 2.54, HBA 6, HBD 4, PSA 108.04, QED 0.32
Compound (SMILES): CN1CC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: FYGUCKIEDYTJAL-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.44, ALogP 1.63, HBA 6, HBD 3, PSA 95.06, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(O)c1
InChIKey: JDXYNXZYMLETKP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 475.64, ALogP 4.38, HBA 7, HBD 1, PSA 56.48, QED 0.57
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MRCMNWQMINJPCR-HNNXBMFYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.82, ALogP 3.72, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: JTKAVNDDWAVVLR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Cl)co2)cc1
InChIKey: NTCNXENEFGFCKG-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.78, ALogP 6.13, HBA 3, HBD 1, PSA 38.06, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@@H](F)C[C@]34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: PQUROINPGBJKQH-CUNXSJBXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.59, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: VLWJPCFAVATLSZ-RERZGLEZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 930.08, ALogP 5.73, HBA 15, HBD 3, PSA 223.18, QED 0.09
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(C(C)(C)C)cc4)nn3)cc2)C1
InChIKey: LMISKDLMYADPKN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.51, ALogP 3.84, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)CCCCC(=O)NCCSCCCO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: PUGRFPNFAUQSEC-FPVRZSRMSA-L
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Inhibition of CD22 in human Daudi cells preincubated for 15 mins followed by biotinylated dimeric 2-(78-biotinoylamino-1,4,7,10,13,16-hexaoxa-octadecyl)-1,4-bis(2-aza-l-oxo-8-(sodium(5-acetamido-3,5,9-trideoxy-9-(4-phenylbenzamido)-D-glycero-a-D-galacto-non-2-ulopyranosyloxyonate))-5-thia-octyl) benzene probe addition incubated for 20 mins by flow cytometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1321.53
Compound (SMILES): COc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
InChIKey: XYLZVQAWPHNFIN-VVAOOJQESA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.54, ALogP 4.79, HBA 6, HBD 2, PSA 101.49, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: UPLJFUHLGRAYID-MXPJCAPISA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1026.2
Compound (SMILES): O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
InChIKey: KMFMHNWLVDMGHT-INIZCTEOSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as induction of XRE-dependent reporter activity incubated for 4 hrs by Renilla/Firefly based dual-luciferase reporter assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 362.65, ALogP 4.4, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C(F)F)c2c(N3CCNCC3)cccc21
InChIKey: SHTBPXACWUMGOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 409.43, ALogP 3.36, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: GBFDUEHBZPUKMB-VIZOYTHASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 289.32, ALogP 1.81, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): COC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIKey: UANLZMJREXBLIQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of [125I]KX1 from PARP1 in human OVCAR-8 cells incubated for 1 hr by wizard gamma counter analysis
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 381.41, ALogP 2.56, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): CC1CC(C)(C)Oc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: DHQHASLUPQTYSL-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 423.9, ALogP 4.56, HBA 7, HBD 2, PSA 91.97, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CC[C@@H](Nc5nnc(NC(=O)Cc6ccccn6)s5)C4)nn3)nn2)cc1
InChIKey: RNWBLYNFETZSRE-JOCHJYFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 11.29 nM (pChEMBL 7.949999809265137)
Descriptors: MW 640.73, ALogP 2.81, HBA 14, HBD 3, PSA 177.86, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)COc2cc(Cl)ccc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: WFCUVBRAMKWHQS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.3, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: FGQFLEOCJZSNGH-XKLVTHTNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.47, ALogP 0.67, HBA 12, HBD 3, PSA 199.83, QED 0.28
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)NC(CN)c3cccc(O)c3)c2)c1F.Cl
InChIKey: NRWARCHRMNXAMV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 394.45, ALogP 4.03, HBA 4, HBD 3, PSA 84.58, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2cnn(C)c2)ccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: FKFWVUXFUKUSBI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.57, ALogP 5.08, HBA 8, HBD 3, PSA 123.16, QED 0.18
Compound (SMILES): Cc1c(C(C#N)c2c(Cl)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIKey: APNUZCIJOYGEAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.29, ALogP 4.54, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): O=C(Sc1ncccn1)c1ccc(-c2ccccc2)s1
InChIKey: KLHGPGIQPWAONQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 298.39, ALogP 4.14, HBA 5, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nc3ccccc3[nH]2)c(F)c1
InChIKey: JCQVMEZJUYKXQS-QFYYESIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.35, ALogP 2.54, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: HFDYFIJWKPLZKI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 562.67, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIKey: SCHRCCHASZMVAB-IYBDPMFKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.56, ALogP 1.83, HBA 9, HBD 1, PSA 106.61, QED 0.62
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C3CC3)c2)n1
InChIKey: SEZWYUFAFIPNFZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 363.42, ALogP 2.96, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): C=CC(=O)N(CC#N)CCOCCCCCCCCCCC
InChIKey: HAZNXFIPUPFDGB-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.47, ALogP 4.07, HBA 3, HBD 0, PSA 53.33, QED 0.26
Compound (SMILES): COCCCOc1cc(CN(C(=O)[C@H]2CCNC2)C2CC2)ccc1OC
InChIKey: YXMKCWJEXYMJQU-INIZCTEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using sheep recombinant angiotensinogen substrate incubated for 1 hr by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 2.21, HBA 5, HBD 1, PSA 60.03, QED 0.65