lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1)C(=O)O
InChIKey: VRXULZFQCGXCRV-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H using 5'-GAUCUGAGCCUGGGAGCU-3'-FAM RNA/BHQ-5'-AGCTCCCAGGCTCAGATC-3' DNA as substrate measured after 60 mins by FRET analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 539.41, ALogP 1.01, HBA 11, HBD 9, PSA 273.21, QED 0.12
Compound (SMILES): CC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: NPHRPHMHAOPRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3NCCN3CCOCC3)ccc21
InChIKey: IAVZOUHBEVZMFV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.46, ALogP 2.08, HBA 6, HBD 2, PSA 85.41, QED 0.68
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CXVKLWXNXKPORJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 581.61, ALogP 3.23, HBA 11, HBD 1, PSA 132.43, QED 0.28
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: MLFYCSZCDRJXFS-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 495.54, ALogP 5.84, HBA 3, HBD 2, PSA 40.29, QED 0.29
Compound (SMILES): O=C(NCc1cn2cc(CNC3CC(F)(F)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: HROZYGLAYSKDDX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 438.44, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): CC(C)c1cc(NC(=O)NS(=O)(=O)C(c2cnn(C)c2)C2CCCN(C)C2)c(C(C)C)s1
InChIKey: VMCOMLOOMPJEJS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 481.69, ALogP 4.26, HBA 7, HBD 2, PSA 96.33, QED 0.62
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)c(C)c1
InChIKey: RBVBJTJVVRISMW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.43, ALogP 3.41, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3ccccn3)nc12
InChIKey: XWYAVJVUYMVRSA-CABCVRRESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: DNPXRILXGNBJHW-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.33, ALogP 1.37, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2cncc(C3OCCO3)c2)cc1F
InChIKey: PAJIPPPTJMNMMQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.26, ALogP 2.8, HBA 4, HBD 0, PSA 55.14, QED 0.84
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(F)c1
InChIKey: QYBTYRKQNXDCKQ-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 586.08, ALogP 5.72, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1cccc(C(=O)OC)c1
InChIKey: WLKDJNMHCQGERZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 462.51, ALogP 1.86, HBA 9, HBD 1, PSA 116.8, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3scc(C4CC4)c23)cc1
InChIKey: DFZCBWKVYRVGTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.45, ALogP 3.72, HBA 6, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): COc1cccc2c1nc(N)n1nc(C3CC3c3ccc4c(c3)CCNC4)nc21
InChIKey: JGKGVDLLHAFVIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.46, ALogP 2.79, HBA 7, HBD 2, PSA 90.36, QED 0.56
Compound (SMILES): CC#CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: OWEHEALMGNLIOK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 617.71, ALogP 5.06, HBA 9, HBD 4, PSA 142.09, QED 0.17
Compound (SMILES): N#Cc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)nc1
InChIKey: WWKVEAPFTPUDFE-SMDDNHRTSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.33, ALogP 2.78, HBA 4, HBD 1, PSA 81.91, QED 0.82
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4[nH]ccc4c3)c3ccccc3n2)c1
InChIKey: SWAPYDYMNNIKRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: DOJLZJNBIBKTCE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 567.59, ALogP 5.43, HBA 6, HBD 1, PSA 84.66, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1
InChIKey: YPZSSNYOQITMKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 635.84, ALogP 5.74, HBA 9, HBD 1, PSA 94.56, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: PORKWXXQQUZKBG-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3436.96
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC[C@@H](N)C4)n3)cc2)COC1
InChIKey: CCOYASJPVBKQRE-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 393.95 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cc1
InChIKey: WGCXHTVRECLJTA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.58, ALogP 5.44, HBA 5, HBD 2, PSA 75.08, QED 0.33
Compound (SMILES): CCOc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
InChIKey: UKFKDADMCDDXJG-HGBJFFEJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.64, ALogP 5.54, HBA 7, HBD 1, PSA 85.17, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])OC1=Cc2ccccc2Oc2ccccc21.[Na+]
InChIKey: DKJSVPQTEBHSKP-VEIJCTOFSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.45, ALogP 6.64, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): COc1cc(C(C)O/C(=N\OC[C@H](O)CO)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: YIJQELPGIZZXOD-QGUSRCGDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 691.4, ALogP 5.19, HBA 10, HBD 3, PSA 144.91, QED 0.08
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: MSCVHKVKWHAATM-IJOLKFQISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.61, ALogP 3.13, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]
InChIKey: XJJNOMZIYFTWIY-BQOYKFDPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 645.65, ALogP 1.82, HBA 13, HBD 3, PSA 209.06, QED 0.13
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccnc2)c(F)c1
InChIKey: OCNRXTVGEHZESX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 245.25, ALogP 3.08, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4)cc23)cc1
InChIKey: HYFYIZSVOODUFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.47, ALogP 3.9, HBA 7, HBD 1, PSA 84.84, QED 0.58
Compound (SMILES): N[C@@H](CN[C@@H](CN[C@@H](CC(O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: DZTZYHDXTIOQHM-ZLUOBGJFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.28, ALogP -3.82, HBA 8, HBD 8, PSA 202.44, QED 0.17
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccc(OCC(=O)N3CCC3)cc1-c1ccc(F)cc12
InChIKey: KWZRCUYTCRFOAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.36, ALogP 1.5, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): CN(Cc1ccc(N2CCCC2)nc1)c1cncc(-c2cnc3ccccn23)c1
InChIKey: HIKZVVLVFHFSEH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.49, ALogP 4.03, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc([C@H]3C[C@H](c4ncc(C(C)(C)N)cc4C)C3)nc21
InChIKey: LWYZCAFTYAGRRP-HDJSIYSDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH58261 from recombinant human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 15 to 30 mins by Topcount scintillation counter assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.52, ALogP 3.43, HBA 8, HBD 2, PSA 117.24, QED 0.52
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3Cc2ccccc2F)CC1
InChIKey: BUGBZDGGLXZXKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.55, ALogP 3.23, HBA 6, HBD 1, PSA 63.73, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1cccc(Cl)c1F)c1ccc(Cl)c(Cl)c1
InChIKey: MBEDERALNDFTCL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 443.13, ALogP 7.48, HBA 2, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): CCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: ZRDNPEUOPQHDIO-QGHWIGIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 642.6, ALogP 7.82, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cnc3ncsc3c2)C(=O)N1
InChIKey: LTXUUTWWWRMQRN-OTUTYVNSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WBJZVUPGWANLHC-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c(F)c1
InChIKey: VJHIABWNHKPRHK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.48, ALogP 3.52, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: JQYDVLYDSVIYPK-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 501.54, ALogP 3.87, HBA 7, HBD 4, PSA 124.27, QED 0.22
Compound (SMILES): Clc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1
InChIKey: CZAADBAXFDHOIO-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 320.82, ALogP 4.49, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1cccc2ccccc12
InChIKey: CKLKHAXKZUMNSC-VGOFRKELSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 404.51, ALogP 5.28, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: NTCZAFQHMWRHDH-GIZPQMQQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1848.24
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccc(O)cc1)Nc1nccs1
InChIKey: MHDLQWIWWOGXGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.51, ALogP 2.32, HBA 10, HBD 2, PSA 122.89, QED 0.33
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGPDQLORMJTCKM-QGMBQPNBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.45, ALogP 0.93, HBA 8, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: KSPKOHTUDVMXLL-KSSFIOAISA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 398.48, ALogP 2.53, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): Cc1cn(-c2cc(C#Cc3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ZZYFAKLENYISHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.54, ALogP 7.11, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): Cc1ccc2nc(Cn3cnc(-c4cccc5[nH]ncc45)c3)cn2c1
InChIKey: VEPZWHPCOWOULH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.38, ALogP 3.43, HBA 5, HBD 1, PSA 63.8, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1
InChIKey: CEYLEPIYQKZIHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 454.55, ALogP 4.78, HBA 5, HBD 1, PSA 71.84, QED 0.41
Compound (SMILES): C=CC(=O)N1CC[C@@H](Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: BTVPMDAMCUGYJV-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 668.69, ALogP 5.12, HBA 9, HBD 2, PSA 147.99, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)cc1
InChIKey: BGPXYDPBVVWUEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.37, ALogP 3.54, HBA 6, HBD 2, PSA 120.51, QED 0.63
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2cccs2)C(=O)CCl)cc1
InChIKey: JMYTTYQOIRDOFF-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.02, ALogP 4.9, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1noc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(C)csc45)CC3)s2)c1C
InChIKey: UVRGHEYADYBWFL-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.72, ALogP 4.14, HBA 10, HBD 1, PSA 104.46, QED 0.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccs5)c4)C3)c2)cc1
InChIKey: XELHDTJJEQFRGH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 666.89, ALogP 6.77, HBA 7, HBD 1, PSA 109.85, QED 0.2
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cc[nH]c(=O)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: TURPZDGDOFIIAY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.27, ALogP 3.4, HBA 6, HBD 3, PSA 117.08, QED 0.43
Compound (SMILES): COc1ccc2cc(Cn3ccnc3)ccc2c1
InChIKey: QUJHDJQMUSZJHX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 238.29, ALogP 3.09, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@H](O)C2)s1
InChIKey: BCOLAZXYDFDJDV-RYUDHWBXSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 493.95, ALogP 4.04, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NCC)c23)ccc1N(C)CCN(C)C
InChIKey: BXLNOKXTTYDULN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.6, ALogP 5.11, HBA 7, HBD 2, PSA 86.53, QED 0.3
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccc(Cl)cc1Cl)N2
InChIKey: KBTWPVMQHGBLNR-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 415.28, ALogP 4.21, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCOCC2)c1C
InChIKey: WMUCEIZXRSPMDZ-KDXMTYKHSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 738.33, ALogP 8.19, HBA 8, HBD 1, PSA 104.49, QED 0.12
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(CO)Cc3ccccc3)n2)cc1OC
InChIKey: SZZZYXXVVATDAA-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.4, ALogP 2.09, HBA 7, HBD 2, PSA 106.71, QED 0.61
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2Br)n2cnnc2)cc1
InChIKey: BVZKWEVYQUGUPD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.29, ALogP 1.96, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3nc(NC(C)(C)C)nc(NCCCN(C)C)c3s2)cc1.Cl.Cl
InChIKey: ZNYGZYXFJVIZLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.59, ALogP 5.24, HBA 6, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): CC1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: SHBZCBBTFHWIIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.44, ALogP 1.95, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccc(F)cc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: XINTUFHPKPPXIW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 25883 nM (pChEMBL 4.590000152587891)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): N#Cc1cc(C[C@@H]2CCCC[C@]2(O)C(F)(F)F)cs1
InChIKey: SRQGUJBYQSAYQR-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.32, ALogP 3.65, HBA 3, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): CC(C)N1CC(C(=O)Nc2nc3ccccc3[nH]2)CC1=O
InChIKey: JOVMYPCBXFKPAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 286.33, ALogP 1.76, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2c3c(nn2-c2ccc(Br)cc2)CSC3)CC1
InChIKey: LQNQAAJEANGLTG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 538.3, ALogP 5.65, HBA 5, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](Cl)C1
InChIKey: UEPKOBLDGLEGJN-JKCYLYBBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination using His-LCK as substrate preincubated for 60 mins followed by substrate addition in presence of ATP, MgCl2 and measured after 90 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.02, ALogP 5.71, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NC(CO)CO)CC1
InChIKey: BLYZMOFAQQBMPB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 567.08, ALogP 4.14, HBA 7, HBD 3, PSA 100.49, QED 0.36
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: OGNHAQXAAGMVOV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 821.94, ALogP 4.58, HBA 11, HBD 2, PSA 171.96, QED 0.22
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4[N+](=O)[O-])c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: FOGXMWIQNGJSME-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 555.64, ALogP 4.35, HBA 10, HBD 1, PSA 118.66, QED 0.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(C#N)cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: FVNMVEPRXQFVJP-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.58, ALogP 6.85, HBA 5, HBD 1, PSA 88.14, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAGBNVUMEYEBKN-RAPVDQRESA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 4423.1
Compound (SMILES): Nc1nc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)ncc1F
InChIKey: ADCGOKWENZQQJQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.27, ALogP 2.1, HBA 8, HBD 1, PSA 100.97, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: NSSXXNQRAYKGAQ-GASCZTMLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 434.47, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: FNIGCDUNZTWIER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8818 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)N1CCCCC1
InChIKey: IPCBRXKQIWRBBQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-tagged human LRRK2 expressed in Sf9 insect cells using H-RLGAWRFTTLRRARQGNTKQR-OH peptide as substrate
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.53, ALogP 3.74, HBA 7, HBD 0, PSA 63.39, QED 0.62
Compound (SMILES): O=C(O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N12
InChIKey: VPKOSAZWNSMAIR-RDTXWAMCSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 53340 nM (pChEMBL 4.269999980926514)
Descriptors: MW 548.2, ALogP 3.82, HBA 6, HBD 2, PSA 109.08, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: CVTNCEDRLOXCLH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cell lysates assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 1 hr in presence of E1S by scintillation spectrometry
Measurement: IC50 = 2081 nM (pChEMBL 5.679999828338623)
Descriptors: MW 552.67, ALogP 4.95, HBA 8, HBD 2, PSA 119.16, QED 0.28
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)OC(F)(F)O3)s1
InChIKey: QJYPYJHCPNEHBZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.37, ALogP 3.49, HBA 8, HBD 1, PSA 95.46, QED 0.71
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)n[nH]1
InChIKey: LSIGWOZLYPDPMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 820.86, ALogP 4.36, HBA 13, HBD 4, PSA 203.44, QED 0.15
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
InChIKey: GJMDPNNNOSDHAQ-ZJZGAYNASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 12 hrs by FP binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 659.14, ALogP 0.07, HBA 7, HBD 6, PSA 231.09, QED 0.13
Compound (SMILES): Oc1ccc(CC(c2ccc(Cl)cc2)n2cncn2)cc1
InChIKey: OFYCAGVHISQTNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.76, ALogP 3.47, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CCn1cc(C(Cc2ccc(Cl)cc2Cl)n2ccnc2)c2cc(Br)ccc21
InChIKey: OBJWLIJRGNASTF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 622.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.21, ALogP 6.76, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)cc2[nH]c(-c3cc[nH]n3)nc12
InChIKey: TVKLJPKMHPUYNF-QWHCGFSZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.46, ALogP 1.8, HBA 7, HBD 2, PSA 95.19, QED 0.71
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cocn3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LXUZUDZKANASJI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.24, ALogP 3.7, HBA 7, HBD 2, PSA 110.25, QED 0.51
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VMIAJUSLERTGHJ-GREHHBRPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1475.85