lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: ZMYJUSYWUVNOFR-GRSHGNNSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.53, ALogP 5.4, HBA 6, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: PGYILSFEQLSLHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.46, ALogP 2.57, HBA 8, HBD 2, PSA 124.27, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)F
InChIKey: ABKUIAVRRXKFCJ-CVJKZBOTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6xHis-tagged SARS-CoV-2 3CLpro using DKE as substrate preincubated for 60 mins followed by substrate addition measured after 20 mins by fluorescence based assay
Measurement: IC50 = 24.34 nM (pChEMBL 7.610000133514404)
Descriptors: MW 499.59, ALogP 2.13, HBA 5, HBD 2, PSA 122.61, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)NC(=O)C3)n1
InChIKey: GAYSTOYRYRVDHG-ONEGZZNKSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.44, ALogP 4.66, HBA 6, HBD 2, PSA 99.93, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccccc1F)CCc1ccccc1-2
InChIKey: MWHFHYODPYMEHN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.32, ALogP 4.28, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): COc1nc(O)c(C(=O)[C@@H](C)C[C@@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChIKey: OVULNOOPECCZRG-VGMNWLOBSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.24, ALogP 3.2, HBA 6, HBD 2, PSA 88.88, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)c1
InChIKey: RGLOBKSLLPFEBW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.54, ALogP 5.84, HBA 8, HBD 2, PSA 105.83, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: ALSHVCWLRLBYPO-WKRFKORNSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1365.71
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: CDVPFRQHTFFNTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.53, ALogP 4.01, HBA 5, HBD 4, PSA 100.08, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)C1n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: BGTZOXQCZFEGAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 371.43, ALogP 1.52, HBA 7, HBD 1, PSA 120.56, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCCl)CCC(=O)N12
InChIKey: WSTOWOOSBUYOJQ-ANJVHQHFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.03, ALogP 3.8, HBA 3, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): C[C@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-AWEZNQCLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: YEVOHHHPAVZMBP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 149.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cn(-c2cccc(-c3ccn[nH]3)c2)nn1)c1ccccc1
InChIKey: AJJKNDKUACZROM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.41, ALogP 2.46, HBA 6, HBD 2, PSA 105.56, QED 0.56
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(CN5CCOCC5)cn4)ncc3F)cc1O2
InChIKey: IAVJZWVXCZMYEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 546.6, ALogP 3.6, HBA 9, HBD 1, PSA 109.78, QED 0.51
Compound (SMILES): CCCCCCCNCc1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: NTXITOPQAGVYKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.92, ALogP 6.55, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): COCCCN1CN(C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: UBYRIGKWGFNXRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 436.42, ALogP 0.78, HBA 7, HBD 2, PSA 104.11, QED 0.62
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(C(=O)Nc4ccc(-c5ccccc5)cc4)C3)nc2C(N)=O)cn1
InChIKey: YCWQJPOTEMLNJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.52, ALogP 3.35, HBA 7, HBD 3, PSA 131.06, QED 0.4
Compound (SMILES): Cl.O=C(c1ccccc1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: DDAGLXUVGDXMMM-NXCGSPNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 470.48, ALogP 4.23, HBA 7, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: GOAOYDVTWODMOW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 647.11, ALogP 4.26, HBA 11, HBD 1, PSA 161.52, QED 0.18
Compound (SMILES): [2H]C([2H])([2H])c1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCN(C([2H])([2H])[2H])CC1
InChIKey: CJJZNGLPIJMZIO-WFGJKAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) at 20 nM relative to control
Measurement: IC50 = 97.19 nM (pChEMBL 7.010000228881836)
Descriptors: MW 572.53, ALogP 4.69, HBA 8, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): OC1CCN(C(=S)SSCc2ccccc2)CC1
InChIKey: SQCLDBIFMLWQKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.49, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): Fc1ccc2[nH]cc(Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2c1
InChIKey: YNPQDTWRTADXDI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.27, ALogP 4.25, HBA 4, HBD 3, PSA 74.96, QED 0.51
Compound (SMILES): C[C@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-CQSZACIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2F)c1
InChIKey: VZYKSIJQCFCQGD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.29, ALogP 3.94, HBA 8, HBD 1, PSA 137.09, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CC2)c(C)n1
InChIKey: QDVVBHOCAKIZCX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.48, ALogP 1.76, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: OCOIDXIFTQPJNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 419.48, ALogP 4.92, HBA 6, HBD 2, PSA 85.61, QED 0.24
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc3c(c2)C2CCN(C(=O)OCc4ccccc4)C3C2)CC1
InChIKey: QXIKOGOTPZMEQB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to TMEM97 (unknown origin) assessed as inhibition constant
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.54, ALogP 4.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEOIMIQULNNJMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1008.14
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(=O)C4CCC4)CC3)ccc21
InChIKey: ATNXYEAYRQMRJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.65, ALogP 3.26, HBA 4, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(N3CCC(CO)C3)c(F)c2F)C1=O
InChIKey: SMPVRPGBNJCGNE-PVQCJRHBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in forskolin/IBMX-treated CHO cells incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 482.89, ALogP 3.5, HBA 4, HBD 3, PSA 84.91, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MEFJZBDIZKLRQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.5, ALogP 5.97, HBA 10, HBD 2, PSA 115.14, QED 0.2
Compound (SMILES): Nc1nc(F)nc2c1ncn2C(NC(=O)NCCN1CCOCC1)C(Cl)(Cl)Cl
InChIKey: CYOJVVJNUYJFGU-UHFFFAOYSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity to recombinant human Cdc20 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 455.71, ALogP 1.05, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3C3CCCC3)CC2)nc1
InChIKey: BBBUATZNNXBMBM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.48, ALogP 0.7, HBA 10, HBD 3, PSA 133.98, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc4[nH]ccc34)ccc2n1
InChIKey: MGWJXEXKZVEXKA-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.52, ALogP 4.41, HBA 6, HBD 2, PSA 95.61, QED 0.43
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: LONGUFGSAPSQRV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 486.49, ALogP 2.83, HBA 8, HBD 2, PSA 131.58, QED 0.41
Compound (SMILES): CC[C@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-MVERNJQCSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: GAARWSBZKUGGBE-XWEVFREBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.48, ALogP 2.89, HBA 7, HBD 2, PSA 116.28, QED 0.67
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: AYSRIKMFGPMXCS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: GVYXXIGKLNLBIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.32, ALogP 3.42, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)CN[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: SROHEZWPXGNULO-PRTNZNDKSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2206.51
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3cccnc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: GUQKZWWKTZVRKS-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.4, ALogP 2.58, HBA 7, HBD 2, PSA 124.36, QED 0.7
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: NMJQMKFZZWEVLC-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(F)(F)F)cc3)ncc2C(F)(F)F)c1
InChIKey: WXTXWVIOZYHNDG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 490.43, ALogP 5.27, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: LRTYDYZOJYRFKR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.54, ALogP 3.8, HBA 7, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): NCC(=O)Nc1ccc(Cl)c(C(=O)OCc2cccc3cnccc23)c1
InChIKey: HFUHPMQTBPXZPT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.81, ALogP 3.14, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@H](CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: OETARIAZJZAXKQ-MQMHXKEQSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 1.88, HBA 6, HBD 3, PSA 130.13, QED 0.69
Compound (SMILES): O=C(Nc1cccc(I)c1)c1ccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)cc1
InChIKey: MFEFXBDUWYIWCB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 606.85, ALogP 7.46, HBA 5, HBD 2, PSA 76.14, QED 0.19
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-HZFUHODCSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): NC[C@@H]1CCCN(c2c(/C=C(\F)c3cncc(-c4ccns4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIKey: KVPHXRZSYIWCFO-BRLDDBHUSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of His-tagged recombinant human DGKalpha using DLG as substrate preincubated with substrate and ATP for 1 mins followed by compound addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 573.59, ALogP 7.19, HBA 7, HBD 1, PSA 77.16, QED 0.24
Compound (SMILES): O=C(O)CN1CC[C@@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-CQSZACIVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): CCOc1ncc2c(-c3nc4cc(F)c(OC)cc4s3)cc(C)cc2n1
InChIKey: WDLWJLLHLFIFPW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.42, ALogP 4.76, HBA 6, HBD 0, PSA 57.13, QED 0.52
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2CCCCC2)CC1
InChIKey: QGABZMJRRMMFOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 231.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.57, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3nncn3c2)n1
InChIKey: AZBGQLMCGQBDJG-ONEGZZNKSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.42, ALogP 4.21, HBA 8, HBD 1, PSA 101.02, QED 0.52
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3nccs3)n2)cc1
InChIKey: IYZTZXKQUXEQIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.52, ALogP 2.65, HBA 9, HBD 3, PSA 118.13, QED 0.45
Compound (SMILES): COc1cccc(-c2cc(NCCOCCO)n3ncc(-c4ccccc4)c3n2)c1
InChIKey: AYFCOFBJFDHWGK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 404.47, ALogP 3.49, HBA 7, HBD 2, PSA 80.91, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: XUXVVDVPKMLJOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 501.53, ALogP 4.56, HBA 8, HBD 3, PSA 118.96, QED 0.33
Compound (SMILES): C=CS(=O)(=O)NCc1c[nH]c2ccccc12
InChIKey: JXLZWIACKQXKPP-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 236.3, ALogP 1.73, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): COc1cc2c(N(C)C3CCCCC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: MMZOAKFAYCTQFV-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 537.79, ALogP 6.82, HBA 7, HBD 0, PSA 53.96, QED 0.33
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCOCCOCCOCCC(=O)NCCOCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: NJHUNDDZEASWBZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 183.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 967.1, ALogP 3.26, HBA 17, HBD 2, PSA 207.24, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HHLALNUPBTUZOT-IFHMRWNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 2255.5
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1.Cl
InChIKey: JUVRTNQJCRBKLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 484.56, ALogP 4.2, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(F)c4)c3)cc12
InChIKey: PCSBTJTVXVRABQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.39, ALogP 5.17, HBA 3, HBD 3, PSA 80.71, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WXIPZJQVVFQBJM-QAZJBWOESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 643.78, ALogP 5.74, HBA 5, HBD 2, PSA 104.81, QED 0.18
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: IJRYOYCZKNRHQZ-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.42, ALogP 3.76, HBA 7, HBD 0, PSA 70.93, QED 0.38
Compound (SMILES): N#Cc1c(N=CNc2ccc(Br)cc2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: GHEIFDIBXYCPBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.32, ALogP 7.02, HBA 3, HBD 1, PSA 61.32, QED 0.27
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2F)ccc1NS(C)(=O)=O
InChIKey: QXJHQZHDFJAZSB-LLVKDONJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 449.47, ALogP 2.4, HBA 9, HBD 2, PSA 140.99, QED 0.55
Compound (SMILES): O=C(CNc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: FTJKYWQBGUJCCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.94, ALogP 5.25, HBA 5, HBD 4, PSA 111.8, QED 0.27
Compound (SMILES): c1ccc2c(c1)ncn1nc(-c3cc(C4CC4)[nH]n3)nc21
InChIKey: YPMWDPDHTNWKIL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 5590.6 nM (pChEMBL 5.25)
Descriptors: MW 276.3, ALogP 2.54, HBA 5, HBD 1, PSA 71.76, QED 0.61
Compound (SMILES): c1ccc(-c2cc(N3CCCC3)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: SYOOUQNLTMUKKO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.43, ALogP 4.66, HBA 4, HBD 0, PSA 33.43, QED 0.54
Compound (SMILES): C/C=C1/CN2CC[C@]34c5cc(I)ccc5NC3C(C(=O)OC)[C@H]1C[C@H]24
InChIKey: OPJBEQFZNVQXRB-LEPMTIIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.32, ALogP 3.17, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CC(F)CN(CCCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNVRFNGAJAHVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): N#C/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FNCKSGUMJYUCEI-AWNIVKPZSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.19, ALogP 5.59, HBA 5, HBD 2, PSA 86.01, QED 0.36
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(N5CCCCC5)nc34)sc2c1
InChIKey: IPSJGMQSYFYXSY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.96, ALogP 5.87, HBA 6, HBD 0, PSA 51.14, QED 0.41
Compound (SMILES): Cc1c(C2CC2)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VDVGPGCRWJTFFV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1cncc(-n2nc(C)c(-c3cc(N4CC5CCC(C4)O5)nc4c(-c5ccn[nH]5)cnn34)c2C)c1
InChIKey: UJLSHBMEXDIQDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.56, ALogP 3.66, HBA 9, HBD 1, PSA 102.05, QED 0.42
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cc(F)cnc1Cl
InChIKey: GZFLZRMHOUJSOB-SECBINFHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.89, ALogP 2.75, HBA 9, HBD 2, PSA 140.99, QED 0.52
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(C(F)(F)F)c(Br)c2)C1=O
InChIKey: WXTFDLCZJYMRIX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-TAGACATTGCCATTCTCGATAGG (m6A) TCCGGTCAAACCTAGAC GAATTCCA-3' as substrate measured after 2 hrs in presence of 2-OG by PAGE based restriction enzyme digestion assay
Measurement: IC50 = 25860 nM (pChEMBL 4.590000152587891)
Descriptors: MW 489.63, ALogP 4.6, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): Cc1cc(Oc2ncn(C)n2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: OYGBKRVDYNLBEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.31, ALogP 2.1, HBA 7, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1C[C@@H](CCc2ccc3cccnc3n2)C1
InChIKey: JQERKIOUFJFBAZ-KWOQKUFVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 538.67, ALogP 3.54, HBA 7, HBD 2, PSA 127.35, QED 0.38
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: YGRPOTKVCOHXBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.26, ALogP 3.57, HBA 3, HBD 2, PSA 41.88, QED 0.65
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccccc4C)nc3c2)cc(OC)c1OC
InChIKey: GSDIGOYLCFANSZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 401.47, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CC(=O)NCCN1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2
InChIKey: KPMMERWLVIGROB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.26, ALogP 5.19, HBA 6, HBD 3, PSA 101.62, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1C/C=C/CCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N(C)[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: AVPPWZUMLAYZMH-XHAIXUEKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.6, ALogP 3.84, HBA 6, HBD 3, PSA 123.74, QED 0.44
Compound (SMILES): CNCc1ccc(N2C[C@](C)(c3cccc(Cl)c3F)c3nc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)ncc3C2=O)cc1F
InChIKey: ODWNGUIFSDMWLS-BDOPKQKUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.03, ALogP 4.07, HBA 6, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)c(Cl)c1)Cc1nnc(C)s1
InChIKey: VWZCHHLEAHRVAF-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.12, ALogP 4.27, HBA 8, HBD 2, PSA 117.34, QED 0.41
Compound (SMILES): Cc1nnc(-c2cc(-c3ccnn3C)nc3c2c(C)nn3-c2ccccc2)o1
InChIKey: SOPKXZCFONTQDX-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.4, ALogP 3.49, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)c1
InChIKey: QYWPTLWEKPMHKW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.54, ALogP 4.11, HBA 8, HBD 2, PSA 144.71, QED 0.29
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)NCc3cccnc3)cn2)c1
InChIKey: XNCJGZLJFBAPGR-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 323.31, ALogP 1.29, HBA 6, HBD 2, PSA 110, QED 0.73
Compound (SMILES): O=C(O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: GBTIHDJVERDYTE-HZPDHXFCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.44, ALogP 4.39, HBA 7, HBD 3, PSA 110.39, QED 0.42