lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: KQGKHXWBQHNZNA-CVHDTDHSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.38, ALogP 5.35, HBA 5, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)C=C)cc1
InChIKey: IOZNUWWFMIDIBW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.01, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(F)(F)F)cn5)c4)sc3C(N)=O)cc2)CC1
InChIKey: YERWXCGHNKYZFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.62, ALogP 5.07, HBA 8, HBD 3, PSA 116.48, QED 0.28
Compound (SMILES): CCN(C)c1cccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c12
InChIKey: XQTDUJGQAKCZOE-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.57, ALogP 5.36, HBA 5, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCCN4CCOCC4)c3[nH]c2=O)ccc1C#N
InChIKey: BDNAALPRTZXITM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 468.94, ALogP 3.38, HBA 7, HBD 2, PSA 99.61, QED 0.52
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: BTZMBSYIWRQRBI-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 412.65, ALogP 4.83, HBA 3, HBD 2, PSA 46.22, QED 0.69
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1F
InChIKey: OALIAJLCZXEECX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.47, ALogP 4.17, HBA 5, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVCLGZWMXRVFAG-PCBJKIODSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3676.19
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KSUGPCJULMVKNU-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1619.83
Compound (SMILES): Cc1cc2nncn2c2sc(C(=O)N[C@H]3CCc4ccccc43)c(N)c12
InChIKey: MSLABHAXZFFQGF-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.45, ALogP 3.25, HBA 6, HBD 2, PSA 85.31, QED 0.57
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCN1CCCC1=O
InChIKey: VAAQORJZPYRYHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 509.7, ALogP 2.84, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIKey: YYAGFKRZXPZDJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.58, ALogP 5.27, HBA 6, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: HPDMZZRKXWZKHV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 564.41, ALogP 6.16, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): Cc1cc(C(=O)NC2CCOCC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: BJASGCFUZJLZIK-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 388.54, ALogP 3.2, HBA 6, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)Nc1ccc(Cl)cc1
InChIKey: CRPKEJDBOWXIDG-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.28, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO
InChIKey: FTSCEGKYKXESFF-XGUBFFRZSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(F)(F)F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
InChIKey: CFXYLMVOOZFZNB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.5, ALogP 4.75, HBA 7, HBD 2, PSA 104.29, QED 0.37
Compound (SMILES): N#CN1CC[C@@H](N2Cc3cc(-c4ccccc4)ccc3NS2(=O)=O)C1
InChIKey: WCUMZZLTBGHHOW-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 354.44, ALogP 2.38, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)cc2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1C
InChIKey: WVPPTVRGGXBXCS-XRSDMRJBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to FC-tagged human PDL1 by SPR assay
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 760.84, ALogP 5.04, HBA 11, HBD 6, PSA 203.49, QED 0.06
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5cccc(Cl)c5)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: FURXQBPRWUDWOM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 658.14, ALogP 6.87, HBA 9, HBD 4, PSA 174.32, QED 0.11
Compound (SMILES): O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
InChIKey: JURAQPNZMYVPAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase expressed in baculovirus infected insect cells using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH generating system by fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.41, ALogP 3.95, HBA 4, HBD 2, PSA 92.34, QED 0.51
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1
InChIKey: YVUMGRGBUXDTQI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.87, ALogP 3.52, HBA 6, HBD 3, PSA 128.92, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Cn2ccc3c(Oc4cc(CN)ncn4)cccc32)c1
InChIKey: PDFGTVAAKPKHFS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 3.52, HBA 7, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FYIQFGXPCXODSP-HYWNJBEUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2675.08
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BORXNUWYWZOREQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 909.86, ALogP 6.22, HBA 10, HBD 4, PSA 191.16, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: PWWADULZLIVANZ-KBPODUHHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 38327 nM (pChEMBL 4.420000076293945)
Descriptors: MW 3478.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: CTFUSZZOTRYBAO-KURIBQHXSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4472.85
Compound (SMILES): Cl.Cl.Cn1c(S(=O)(=O)c2ccc3ccccc3c2)cnc1CN
InChIKey: VEADUVFVPRGIAB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.37, ALogP 1.86, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1nn(CC2CCC2)nc1-c1ncnc2[nH]ccc12
InChIKey: RGXVBQLCSJDAAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.32, ALogP 2.32, HBA 5, HBD 1, PSA 72.28, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: IIJHRCBSNYDNNE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 411.51, ALogP 3.69, HBA 7, HBD 3, PSA 110, QED 0.45
Compound (SMILES): Cc1cc(-c2ccn3c(C(=O)N(C)[C@@H]4CCN(C#N)C4)cnc3c2)ccn1
InChIKey: VFRPYADUGZIHEH-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 2.33, HBA 6, HBD 0, PSA 77.53, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMWZUHUCXHAVHQ-XPKSBRBGSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFFR1 expressed in CHO cells by gamma-counter method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1377.62
Compound (SMILES): COc1ccc(N(Cc2ccccc2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: LXIKJZDRBXJBAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 503.65, ALogP 4.14, HBA 6, HBD 2, PSA 69.31, QED 0.3
Compound (SMILES): CCN(CC)c1nc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)cs1
InChIKey: YSXMOUMAMBJUOP-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 412.52, ALogP 4.1, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](n3ccnn3)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: YOJSFMILWNIZRW-XEVVZDEMSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.63, ALogP 7.76, HBA 3, HBD 0, PSA 30.71, QED 0.32
Compound (SMILES): O=C(O)C1(COc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CCC1
InChIKey: XBJBLRKYBAQWRR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.88, ALogP 4.97, HBA 5, HBD 2, PSA 100.99, QED 0.44
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: ZVFPHQWZTIGSBV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 481.48, ALogP 4.92, HBA 7, HBD 2, PSA 85.49, QED 0.38
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)N4CCCCC4)ccc23)cc1Cl
InChIKey: SCOJOWDOGLQTEL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.04, ALogP 4.39, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIKey: WTDXONBSQHCAGP-FXAWDEMLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.44, ALogP 3.24, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)cc(/C=C/C(=O)NO)n2C
InChIKey: CKNLHCNQFKWOND-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.45, ALogP 3.78, HBA 6, HBD 2, PSA 81.95, QED 0.35
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(Cc3nc4ccccc4[nH]3)C2)o1
InChIKey: VQIRJSHBNWGNAF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.42, ALogP 2.61, HBA 6, HBD 2, PSA 99.94, QED 0.51
Compound (SMILES): CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCCC)Cc2ccc(Nc3ccncc3)cc2)cc1
InChIKey: VXDOLCNJZQLBKH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay
Measurement: IC50 = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 542.81, ALogP 8.49, HBA 4, HBD 1, PSA 48.47, QED 0.15
Compound (SMILES): CCCCN(CCCC)C1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BATFFDZIDLLNAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.83, ALogP 3.83, HBA 5, HBD 2, PSA 77.84, QED 0.73
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccc2C(F)(F)F)C1=O
InChIKey: LYDQCJJNPZBLSS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(C3CCCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DJAXCSHZWLZUTK-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.6, ALogP 2.14, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: PIIUWNKTVZSFKL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 517.44, ALogP 4.56, HBA 4, HBD 3, PSA 103.95, QED 0.28
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1ncc(S(=O)(=O)C2CCCC2)cc1O
InChIKey: SHNWFXXLVYINAD-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.38, ALogP 3.75, HBA 6, HBD 2, PSA 113.43, QED 0.67
Compound (SMILES): COc1ncc(-c2ccc3c(c2)NC(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: AEWXDIJJSLVFGC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.43, ALogP 3.03, HBA 6, HBD 2, PSA 106.62, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cn[nH]c3)nc12
InChIKey: YLXWBRLHEVXYBG-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cc1
InChIKey: WYKHIWCVNQIOJE-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.39, ALogP 2.16, HBA 6, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): CN(C)C1(C2CCCC2)CCC2(CCN(C(=O)CC3CC3)C2)CC1
InChIKey: ADQGCAIBDMFHAQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 332.53, ALogP 4.07, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCCC3)cc2)cc1
InChIKey: UZKZXHGELYWRPO-CPNJWEJPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.44, ALogP 2.38, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): CCCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: PTZUSRHURJXIOB-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.28, ALogP 2.31, HBA 3, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): Nc1cc(N2CCCCC2)c2ccccc2n1
InChIKey: IRPKTOVKLAGALP-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 186000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 227.31, ALogP 2.81, HBA 3, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CC1)C(C)C)C(C)C
InChIKey: QVRWRUZIXIFISA-HLVIJMQDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2372.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1
InChIKey: RCMOSVXHNJUXAI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 546.55, ALogP 5.76, HBA 5, HBD 2, PSA 95.91, QED 0.28
Compound (SMILES): C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: SPSRAFOXVSNAJA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.38, ALogP 2.88, HBA 3, HBD 1, PSA 58.1, QED 0.75
Compound (SMILES): NC(=O)c1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1
InChIKey: XXZUVOYOONEODU-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.81, ALogP 1.36, HBA 4, HBD 3, PSA 112.73, QED 0.65
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: VEZYQJDYBBBRHH-LTMXPJNISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 837.08, ALogP 9.46, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: SNJZDRXIGDSRER-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.95, ALogP 5.3, HBA 5, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): CC(C)c1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIKey: DSCPCGMSZAHTJJ-WDAMPNKDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 571.71, ALogP 2.55, HBA 8, HBD 7, PSA 159.71, QED 0.23
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccc(C(N)=O)c(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O
InChIKey: CGQAPYKTARLVQL-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.55, ALogP 3.04, HBA 8, HBD 4, PSA 161.46, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: VLLNVMTTZURSSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.11, ALogP 6.15, HBA 9, HBD 4, PSA 129.74, QED 0.16
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)c2ccc(Cl)s2)s1
InChIKey: RZFMOGPIUUATIZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.82, ALogP 3.49, HBA 6, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): CC1(C)CN(C(=O)CC2(NC(=O)c3ccccc3)CCOCC2)CC[C@]1(O)c1ccc(Cl)cc1
InChIKey: LTJYHAFLKWBRGW-MHZLTWQESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 485.02, ALogP 4.16, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): C[C@@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: SJEUBPPXBQTDKG-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.91, ALogP 1.93, HBA 6, HBD 3, PSA 94.3, QED 0.68
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC1C[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: CLZFDHZWZFCGAF-UREZCBGQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 688.84, ALogP 4.5, HBA 10, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: DZZGXQVCGKJMNH-GCXHJFECSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 788.91, ALogP -0.31, HBA 8, HBD 10, PSA 294.79, QED 0.08
Compound (SMILES): CCN(CC)c1nc(-c2ccccn2)ncc1OC
InChIKey: GVFLLMIGCSFGMT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.39, HBA 5, HBD 0, PSA 51.14, QED 0.82
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
InChIKey: FAEJXIFGBQXILD-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 473.04, ALogP 5, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1cc(Cl)cc(Cl)c1
InChIKey: HRVYHSZOVIIJMZ-AFUMVMLFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 410.3, ALogP 5.64, HBA 3, HBD 1, PSA 46.39, QED 0.34
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: ASLMBSYLUVSWDO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 531.03, ALogP 6.42, HBA 5, HBD 1, PSA 69.56, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)OCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: QVYMHUXTALLLKH-ZWKOPEQDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.5, ALogP 0.16, HBA 13, HBD 3, PSA 186.93, QED 0.43
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCC5)nn34)cc2s1
InChIKey: RYHNTNMTTQVELV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.68, ALogP 3.66, HBA 11, HBD 2, PSA 118.8, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XQMFLUIVLXDXEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)c1ccc(F)cc1
InChIKey: BSUNNNIRVBGNHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 1 hr in presence of ATP by spectrophotometric analysis
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.37, ALogP 4.38, HBA 7, HBD 3, PSA 130.28, QED 0.32
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4c(C)cccc4[nH]3)CC2)cc1
InChIKey: AWWFUJHGYZGUBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): CC1CCc2sc3nc(NCc4ccccc4)n4c(S)nnc4c3c2C1
InChIKey: GNLUOWXNFVZWKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.53, ALogP 4.36, HBA 7, HBD 2, PSA 55.11, QED 0.52
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(Cl)cc2Cl)C1=O
InChIKey: OEVKPUAPIYYXCN-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.31, ALogP 2.29, HBA 5, HBD 2, PSA 126.64, QED 0.53
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2cncc(C)c2)c2ccc(Cl)cc12
InChIKey: YOOAZJBRPZUUPM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.85, ALogP 3.81, HBA 5, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): Cc1cccc(Cc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)c1
InChIKey: FWONHKFVRWAAFU-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.47, ALogP 2.63, HBA 5, HBD 3, PSA 117.82, QED 0.75
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(CC)CC)c1
InChIKey: FZIHTKAKCLVWEI-WUKNDPDISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.52, ALogP 5.26, HBA 5, HBD 0, PSA 76.15, QED 0.39
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)c3cc(O)ccc3-c3ccc(C=O)c(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: UTTATNZIWSODLT-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 538.6, ALogP 6.69, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): CC(C)Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F
InChIKey: SMRGYTHHYHQFFM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.4, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C[C@@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: VKPFEBWUNOHCOZ-SJBBUJNXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells in at -80 mV holding potential by automated Qpatch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.51, ALogP 1.92, HBA 9, HBD 2, PSA 134.08, QED 0.56
Compound (SMILES): CN(C)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: KHAJHJGCFLCBJJ-RZDIXWSQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 438.59, ALogP 2.2, HBA 6, HBD 1, PSA 95.75, QED 0.7