lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)NC(=S)Nc1c(C)cc(C)cc1C
InChIKey: CIKJHMGBCLXUQM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 19658 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.42, ALogP 3.62, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3cncc(-c4ccc(-c5ccc6c(c5)CN(C)C6=O)s4)c3)cc2)n1
InChIKey: UHITYSUIBZMORF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 555.69, ALogP 5.67, HBA 7, HBD 1, PSA 97.19, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: DPFJKOTWEVVZKH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: IVVQUXZDEFTOMS-FXNYBQPYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 3673.44
Compound (SMILES): COc1ccccc1-c1cn2ccc(-c3nc4c(C)ncc(C)n4n3)nc2n1
InChIKey: BZIDWORUFFLNGU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.4, ALogP 3.13, HBA 8, HBD 0, PSA 82.5, QED 0.48
Compound (SMILES): CCc1cc(NC(=O)c2cn(C(C)=O)c3ccccc23)cc(C(=O)O)c1
InChIKey: DDPYUDRSSKCEBJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.37, ALogP 3.81, HBA 4, HBD 2, PSA 88.4, QED 0.75
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: MMWYCSGTMACPQI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 4.36, HBA 2, HBD 3, PSA 63.92, QED 0.45
Compound (SMILES): Cc1cccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: IZZVAMWPYNONCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.51, ALogP 6.43, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(N4CCOCC4)cc3)CC2c2ccc(F)cc2F)cc1
InChIKey: RAAKAJZRNDJUSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGE2 production incubated for 2 mins using arachidonic acid substrate by enzyme immuno assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.56, ALogP 3.8, HBA 6, HBD 1, PSA 88.23, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NCCN)nc3)cc2c1SCC
InChIKey: ADDJSMDMVLUQRT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.54, ALogP 3.87, HBA 8, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)cc2cc(CCC(=O)O)ccc21
InChIKey: BGROZJVFRIAXPV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.78, ALogP 4.52, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(Cl)ccn3)cc21
InChIKey: QTICEWFECZQHII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc(OC)c1OC
InChIKey: GWRSHIJHFQGYOW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 517.59, ALogP 4.65, HBA 9, HBD 2, PSA 108.76, QED 0.3
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc(F)c3)n2)n[nH]1
InChIKey: QMPJPNBXRYVKQU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 382.45, ALogP 2.89, HBA 7, HBD 3, PSA 85, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: FYLZMKXSUQIMJR-GONJBJSBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1103.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: SVEDGXTWKBGGPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 506.58, ALogP 4.27, HBA 5, HBD 1, PSA 95.6, QED 0.57
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3n[nH]c4ccccc34)c12
InChIKey: ULWKBQXRORRCGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.48, ALogP 5.32, HBA 7, HBD 3, PSA 117.54, QED 0.34
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cc(C)c(Cl)c(C)c3)cccc21
InChIKey: NSJKWRFLGYYUDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 383.92, ALogP 5.01, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(c1cc(N2CCc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: JSAVUVAMZARBGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.42, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.72
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1ccnc(Cl)c1Cl
InChIKey: HAJMGJGSWRRSGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.62, ALogP 2.64, HBA 6, HBD 1, PSA 94.07, QED 0.83
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2N=C2N(c3ccccc3)CC[C@@]12O
InChIKey: VIMYHNYWFMRDKQ-QGZVFWFLSA-N
Target: Myosin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKX2
Assay: Inhibition of human myosin 2a ATPase activity
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.31, ALogP 2.46, HBA 6, HBD 1, PSA 96.04, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2F)ccc1O
InChIKey: OVPASSSUSVKBPI-QHHAFSJGSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.72, ALogP 4.09, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC(NNc1ccc([N+](=O)[O-])cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: OWXRLZLQGGOESC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) at 30 uM using xanthine as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by spectrophotometric method relative to control
Measurement: IC50 = 27850 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.3, ALogP 0.84, HBA 7, HBD 2, PSA 124.89, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VEHHIEDGXRUKCP-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CN1CCc2cc3c(cc2C1=O)OCO3
InChIKey: WIUVXEAALLSOQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.21, ALogP 1.04, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc(C(O)CC)nn2)[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: ANCDXOXUNZPPDW-FVAVCCDCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase activity
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 451.53, ALogP 0.22, HBA 8, HBD 6, PSA 188.47, QED 0.21
Compound (SMILES): CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: MISMARMGRHGPGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 340.33, ALogP 3.73, HBA 7, HBD 1, PSA 132.81, QED 0.3
Compound (SMILES): COc1cc(O)cc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)c1
InChIKey: VHKDJSVNTHERMC-AWEZNQCLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 330.34, ALogP 3.14, HBA 6, HBD 3, PSA 96.22, QED 0.78
Compound (SMILES): CN(CCCNC(=O)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIKey: ZVTTUTCRXOMKJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.5, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)cc1
InChIKey: DHWIZECKOOPCKX-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.57, ALogP 5.43, HBA 6, HBD 0, PSA 53.05, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O
InChIKey: QNPMSYLDWCXEOI-CEMXSPGASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-VSERBBSRSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of kallikrein 7 (unknown origin) by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3ccc(OC)cc3OC(F)F)n2)c2ccccc21
InChIKey: CKPNODHNQFBTNI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.45, ALogP 5.1, HBA 7, HBD 1, PSA 70.43, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: XCZDYKRNHKYRTQ-HQHUNAKVSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.67, ALogP 3.03, HBA 7, HBD 3, PSA 129.73, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: CPIIAGDTJAFNTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4217 nM (pChEMBL 5.380000114440918)
Descriptors: MW 458.53, ALogP 2.8, HBA 8, HBD 1, PSA 101.18, QED 0.49
Compound (SMILES): Nc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: VEFCUDPXARRNBR-WSDLNYQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21460 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.44, ALogP 1.99, HBA 5, HBD 3, PSA 90.95, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: DSXGSZZTQZKUGB-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.62, ALogP 5.79, HBA 7, HBD 3, PSA 113.96, QED 0.3
Compound (SMILES): O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: APJKDAGVZIBXGG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.46, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-HTBAITEASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1111.32
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(CC(C)(C)O)c4)c3)c2)cc1
InChIKey: VGXGDQRPUXGERP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.62, ALogP 5.17, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): O=C(Nc1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2)c1ccccc1
InChIKey: IQLQXLWUDUABAJ-UHFFFAOYSA-N
Target: Inhibitor of growth protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H160
Assay: Binding affinity to 15N-labeled GST-tagged ING2 PHD finger domain (212 to 264 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3) pLysS cells by NMR Spectroscopy method
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 783.81, ALogP 4.18, HBA 11, HBD 8, PSA 273.13, QED 0.09
Compound (SMILES): CCCc1oc2cccc(CC3CCCCC3)c2c(=O)c1OCCCO
InChIKey: ZIMQIMUVNGYATQ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.48, ALogP 4.63, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.86, ALogP 1.32, HBA 5, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)c2ccccc21
InChIKey: XBKUBIGECMBITH-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 425.87, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: NFYHJNBBJFLOQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.8, ALogP 2.61, HBA 6, HBD 0, PSA 75.36, QED 0.7
Compound (SMILES): NC1=NS(=O)(=O)Nc2nc(Cc3ccccc3)[nH]c21
InChIKey: GWKYVOAUJKMRMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzipain using Bz-Pro-Phe-Arg-p-NA as a chromogenic substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.31, ALogP 0.38, HBA 4, HBD 3, PSA 113.23, QED 0.74
Compound (SMILES): Nc1oncc1-n1cccn1
InChIKey: UOPYLFSGKRCYBY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 150.14, ALogP 0.44, HBA 5, HBD 1, PSA 69.87, QED 0.64
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Cl)c2C(O)C1(F)F
InChIKey: SPOHUQUKAIBKHQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.17, ALogP 4.34, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCCCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: DZSQITFUKMILSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at GAL4-fused human ERalpha LBD expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced transcriptional activation after 16 to 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.79, ALogP 9, HBA 3, HBD 2, PSA 41.49, QED 0.19
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccc(C)o3)sc2n1
InChIKey: IAFSTXHYDXRWLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-NTUHNPAUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: COEOOEKWISUIBD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.53, ALogP 4.53, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)CCOc1ccc(C(C)(C)C)cc1
InChIKey: JSQLJURQKGBHPZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 484.08, ALogP 5.76, HBA 5, HBD 1, PSA 50.52, QED 0.4
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CCCCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: MIVXUZQCOOKXND-CPNJWEJPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5901 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.47, ALogP 2.91, HBA 4, HBD 2, PSA 76.71, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
InChIKey: FASQQHIRLIBRPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 402.06, ALogP 0.58, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: ZDUXQRUQCLUZNW-NRPBRGEBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-labeled Nrf2 binding to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18.31 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1187.27
Compound (SMILES): CC1=NN2C(=O)C(C)Oc3c(Br)cc(Cl)cc3C2C1
InChIKey: QJKLJVOOGFRFBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.61, ALogP 3.53, HBA 3, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl.Cl
InChIKey: RAENNAICWFYKQO-CKUXDGONSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.41, ALogP 1.76, HBA 3, HBD 4, PSA 91, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1C
InChIKey: FAJJUFIIPFKHQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.33, ALogP 4.35, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: QYKXCWULIIPAOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 485.49, ALogP 3.63, HBA 5, HBD 1, PSA 93.09, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LNDYVWRCUDDLKD-HIXSDJFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 447.51, ALogP 2.76, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CCCCCCCC(OP(=O)(O)O)OP(=O)(O)O
InChIKey: WODXXJHZERPRMR-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 306.19, ALogP 1.89, HBA 4, HBD 4, PSA 133.52, QED 0.27
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncc(Br)cn2)CC1
InChIKey: KCBTXDVQOFFVQV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.36, ALogP 3.31, HBA 6, HBD 1, PSA 95.08, QED 0.43
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: SLVKUSIGJRJBBG-YBFXNURJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.41, ALogP 2.37, HBA 4, HBD 3, PSA 96.94, QED 0.42
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cccc(OC(F)(F)F)c3)c2=O)c1F
InChIKey: JSVOYYLBPLOTQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 579.5, ALogP 5.06, HBA 7, HBD 1, PSA 88.48, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
InChIKey: LSQATYKICZFOPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 560.66, ALogP 5.08, HBA 8, HBD 2, PSA 138.25, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)CC(C)(C)CC1=O
InChIKey: AJUWJSDGDGYFBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.88, ALogP 5.51, HBA 3, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: SXNBVSCKHTUCQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.49, ALogP 2.83, HBA 5, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: IAUSMMCTGVGVIY-MZAGCIGASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1195.47
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc(N)cc23)c1
InChIKey: FCNJFJGZOZGNML-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.39, ALogP 4.03, HBA 6, HBD 2, PSA 85.95, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: UBSAHHSNQXOAAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 342.38, ALogP 1.45, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1
InChIKey: SXUYUWBWOSXGBH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 487.63, ALogP 3.57, HBA 7, HBD 2, PSA 91.76, QED 0.49
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: WQNQSIUZLQLYKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.4, ALogP 3.22, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): O=c1oc2cc(O)ccc2c(Oc2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(F)cc1
InChIKey: JKQXYSDMUVPSKW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.52, ALogP 5.96, HBA 6, HBD 1, PSA 72.14, QED 0.33
Compound (SMILES): COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: AWWXSBHFBPEZDB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 489.54, ALogP 6.26, HBA 6, HBD 0, PSA 61.14, QED 0.27
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YXZJAQWZKFLQLN-QZTJIDSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.8, ALogP 3.53, HBA 6, HBD 2, PSA 113.39, QED 0.69
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(F)cc1
InChIKey: ZKUFZKFSBDSMMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): NCCCCN(Cc1ncccc1F)C[C@H]1Cc2ccccc2CN1
InChIKey: LDTADAMMKMQTLS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 342.46, ALogP 2.48, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Fc1cccc(COc2cccc(Br)c2)c1
InChIKey: FORGUMWHVBBXQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 281.12, ALogP 4.17, HBA 1, HBD 0, PSA 9.23, QED 0.82
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c3CCCC4)c12
InChIKey: JKVHUWZVUZWTHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 457.54, ALogP 5.06, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): N#Cc1cc(NC(=O)c2ccccn2)ccc1OCc1ccccc1
InChIKey: SUVNSTPASJXPTR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.36, ALogP 3.78, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): CCSc1c(C(=O)N(CC)CC)cnc2ccc(OCc3ccccc3)cc12
InChIKey: DMCGPVIRGCFIJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.54, ALogP 5.41, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc3cc(Oc4ncnc5c4cnn5C)ccc3n2C)cc1
InChIKey: WSDLNWNQRXAJEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.43, ALogP 4.09, HBA 8, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CC1CCCCCCC(=O)N(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)C(=O)N1
InChIKey: YKEOXNJRYGOBFM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 671.02, ALogP 8.33, HBA 4, HBD 3, PSA 111.73, QED 0.18
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@H](C1)N2CCCCCCN
InChIKey: LKFLCBUCBHTSTF-RTBURBONSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.57, ALogP 4.46, HBA 5, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CC1CC(N=[N+]=[N-])CN1C(=O)C(N)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GOGKHRRJFQLSMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.52, ALogP 1.88, HBA 5, HBD 1, PSA 118.64, QED 0.4
Compound (SMILES): CCOc1ccc(C[C@H](N)C(=O)N2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: WKOAGKKBEUSPEX-HMEGWOCUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell lysates using radiolabeled cortisone as substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.6, ALogP 2.89, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIKey: APKGRKWJHXMFDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 272.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.39, ALogP 1.67, HBA 5, HBD 1, PSA 95.05, QED 0.91
Compound (SMILES): COC(=O)c1cc(C)c2c(n1)sc1ccc(OC)cc12
InChIKey: RUYJUTZRMMNFFW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 287.34, ALogP 3.55, HBA 5, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)c1ncccc1C2=O
InChIKey: KJASMLCCQLBKIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 448.43, ALogP 4.32, HBA 8, HBD 1, PSA 124.8, QED 0.36
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: KJFJCFBIBGBVKO-ZWECCWDJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.65, ALogP 4.51, HBA 3, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): CN(C)c1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c1
InChIKey: IUSXNUFIJHIPJR-SSKMXYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.69, ALogP 6.43, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): COc1ccc2nc(Cl)c(/C=C3\SC(=O)NC3=O)cc2c1
InChIKey: CDQXSWHKCKZCPO-WDZFZDKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.76, ALogP 3.22, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: KXIIKQPJHPLBCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 552.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.36, ALogP 0.13, HBA 8, HBD 2, PSA 139.01, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YVBPGGPLSRCXIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.36, ALogP 3.83, HBA 7, HBD 1, PSA 87.5, QED 0.62
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12)c1ccncc1
InChIKey: QGSXVYAMZYZVPL-OUKQBFOZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 44080 nM (pChEMBL 4.360000133514404)
Descriptors: MW 438.51, ALogP 5.32, HBA 5, HBD 0, PSA 69.03, QED 0.27
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Br)cc3)C[C@@H]2C1
InChIKey: XQVPWPPXHFBKEB-DFLLQORBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 614.92, ALogP 7.6, HBA 4, HBD 3, PSA 112.93, QED 0.26