lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(OCc3cccc(F)c3)c2)cc1
InChIKey: ZOIHTXADIQTGMY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.62, ALogP 4.65, HBA 8, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): CCCC(c1nc2ccccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: OTUUADNQCVLHGT-MVVMVCHASA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.49, ALogP 2.94, HBA 5, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23
InChIKey: VTJYPZHCSHQJME-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.46, ALogP 3.36, HBA 7, HBD 1, PSA 82.42, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3cccnc3)c(=O)oc2c1
InChIKey: JRASOASZQHRHKA-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 423.51, ALogP 3.85, HBA 6, HBD 1, PSA 84.67, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: FJHYYRXRLSUUQJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 313.78, ALogP 4.81, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): OC1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)CC1
InChIKey: JDHWSWWKQJEYDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.04, ALogP 6.09, HBA 7, HBD 2, PSA 66.85, QED 0.34
Compound (SMILES): CN(Cc1nnc(-c2ccccc2)o1)c1nc(=O)c2cc(S(C)(=O)=O)cc([N+](=O)[O-])c2s1
InChIKey: QIRMCAFUNKDTIE-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.49, ALogP 2.65, HBA 11, HBD 0, PSA 149.4, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: ROFBFAKOZNVIQP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.4, ALogP 3.45, HBA 6, HBD 2, PSA 93.84, QED 0.64
Compound (SMILES): COc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)n5)cc4)ncn3)cnc2c1
InChIKey: LZUOWTDXXDSWJF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.46, ALogP 3.21, HBA 9, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cn[nH]n1
InChIKey: SXAPRUYSIOIDNJ-GFCCVEGCSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 303.37, ALogP 1.79, HBA 5, HBD 3, PSA 105.92, QED 0.75
Compound (SMILES): CC(C)=Cc1c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)n1-c1ccccc1
InChIKey: DKUCRYVJFKQBQB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 531.08, ALogP 5.75, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: DZPXNXYARLTMGL-GASCZTMLSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.48, ALogP 2.39, HBA 7, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): CNC(=O)c1sc2ncn(Cc3nc(C[C@H](O)c4ccc5c(c4)OCO5)no3)c(=O)c2c1C
InChIKey: FOXGCOKYWRDUFO-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.48, ALogP 1.56, HBA 11, HBD 2, PSA 141.6, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(S(=O)(=O)NC(=O)C=C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: IWGKODRBRFRZHB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 628.49, ALogP 5.48, HBA 9, HBD 3, PSA 148.61, QED 0.19
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3nnn[nH]3)c2)cc1Cl
InChIKey: GZMOSECIMBZBHA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 354.72, ALogP 4.12, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N(C)C)c(O)c1-c1c(OC)cccc1OC
InChIKey: OJHBHYPBUXLUGB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.44, ALogP 2.81, HBA 5, HBD 2, PSA 91.86, QED 0.78
Compound (SMILES): COc1ccc2nc(OC)n(CCCNC(C)=O)c2c1
InChIKey: IGBXTAHNBAVPGY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.32, ALogP 1.58, HBA 5, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): Nc1ccc(Cl)cc1-n1ccnc1
InChIKey: MMJZMVQTPJGNQC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 193.64, ALogP 2.11, HBA 3, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): COCCOc1cc2ncnc(Sc3ccc(OC)cc3)c2cc1OCCOC
InChIKey: HPFPDEHXABTLQP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 20150 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.5, ALogP 3.84, HBA 8, HBD 0, PSA 71.93, QED 0.34
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccn[nH]2)cc1F
InChIKey: ZSERDFOHJYEUPE-OWKALNPCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.4, ALogP 3.37, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2CO)cc1
InChIKey: JZYBIDAHLZZRCV-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 4.4, HBA 7, HBD 3, PSA 106.43, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)n2)cc1
InChIKey: VDTUSSDBWWFHAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 540.56, ALogP 4.87, HBA 7, HBD 4, PSA 134.34, QED 0.22
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)NCc1ccccc1
InChIKey: DARJDUBKCHQNJM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.39, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2)c1
InChIKey: VHNRIYOLFVBOLD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 415.52, ALogP 2.09, HBA 7, HBD 3, PSA 123.13, QED 0.57
Compound (SMILES): CCNC(=O)c1cc(Cc2ccc(OC)cc2)nc(-c2cn(C)nn2)c1
InChIKey: LSKGZNVAEMRWHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 2.23, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2cncc(F)c2C(N)=N1
InChIKey: MFRDKERCXLYIAH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.68
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccoc2)ccn1
InChIKey: KTMYVAIJIUUWLU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.36, ALogP 3.06, HBA 4, HBD 1, PSA 72.36, QED 0.8
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N
InChIKey: VZTPDURZXVRYRW-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 550.42, ALogP 2.85, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: XVXNTROPFBDOGR-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 270.17, ALogP 2.5, HBA 4, HBD 0, PSA 76.16, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1
InChIKey: DOQANQPNKNGASN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.55, ALogP 2.4, HBA 7, HBD 3, PSA 123.13, QED 0.55
Compound (SMILES): CCCCc1oc2ccc(NC(=O)NC(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: OQRQSKQYLLECJR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 563.78, ALogP 8.21, HBA 5, HBD 2, PSA 83.81, QED 0.12
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NC(=O)c1cc2cc(Cl)ccc2[nH]1)CCC3
InChIKey: FLCSQEKQWJVTSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 392.85, ALogP 4.04, HBA 4, HBD 2, PSA 79.78, QED 0.54
Compound (SMILES): COc1cccc(CN2C(=O)Cc3c(Cl)nc(N)nc32)c1OC
InChIKey: IYVMQCXUYLQGHD-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.76, ALogP 1.82, HBA 6, HBD 1, PSA 90.57, QED 0.86
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: GDMZLJGRHWMFFR-ZEQRLZLVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 573.61, ALogP 0.54, HBA 8, HBD 3, PSA 163.87, QED 0.22
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BTEUURMBUUDUGB-SVZXGPMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.34, ALogP 2.8, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(CO)cc3)cc2[nH]1
InChIKey: HIDFSFRJCZDZEW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.46, ALogP 3.06, HBA 3, HBD 4, PSA 77.15, QED 0.56
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: GYMOXCZIQHPXOH-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 407.45, ALogP 4.37, HBA 7, HBD 3, PSA 100.64, QED 0.42
Compound (SMILES): N#Cc1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: NAZAILQAXJQDJV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.69, ALogP 4.81, HBA 2, HBD 0, PSA 33.02, QED 0.81
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCC(N)C4
InChIKey: XIMWHRAUOVOHGU-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.38, ALogP 3.64, HBA 4, HBD 3, PSA 96.27, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(N)cc1
InChIKey: HNPXQTGZIJEDMB-YBFXNURJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.23, ALogP 3.49, HBA 3, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): CC(C)C(/C=C1/CCNC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SYAXGJOJMZPSRW-LGMDPLHJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.46, ALogP 4.52, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@@]2(C)[C@@H]1OC(C)=O)[C@H]3OC(=O)c1ccccc1
InChIKey: KYEKMLQQOXNBSD-SAQAUKLZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 578.66, ALogP 4.91, HBA 9, HBD 0, PSA 114.43, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Cc1ccc(OC2CN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: MWPXBYBDQDEZLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.43, ALogP 3.46, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NCCN)c2)ncc1C(F)(F)F
InChIKey: ZYDQUGFFULZYMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.32, ALogP 1.92, HBA 8, HBD 4, PSA 124.57, QED 0.62
Compound (SMILES): CCN(C)c1ccc2c(C)cc(=O)oc2c1
InChIKey: CXYJEBBBCUSWFG-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 217.27, ALogP 2.56, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CC(=O)O[C@@H](CC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(C)(C)O
InChIKey: NPSDBNKHUWYDPM-KTKWXZAPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467, ALogP 5.57, HBA 6, HBD 3, PSA 104.06, QED 0.22
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccc3)c2F)c1
InChIKey: OCYVMBLZCJPYSX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CCC5(CCOC5)C4)n3)c2c1
InChIKey: GSMMCQNPLIJBQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.37, ALogP 1.8, HBA 7, HBD 0, PSA 68.44, QED 0.72
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cn4)c4ncnc(N)c34)ccc2o1
InChIKey: JXRUDAFXVLCYTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.39, ALogP 1.36, HBA 11, HBD 4, PSA 183.89, QED 0.25
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(N)(=O)=O)c2)c2ccccc12
InChIKey: TZIDRKCIJBWGRO-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at GPR174 (unknown origin) expressed in HEK293 cells assessed as inhibition of PS-induced GPR174 signaling incubated for 15 mins by GloSensor assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.5, ALogP 4.3, HBA 5, HBD 2, PSA 97.97, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: KMTSQCZHPPZSTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.52, ALogP 3.54, HBA 8, HBD 3, PSA 123.68, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2F)C1
InChIKey: ASWNOIHYBPGAKA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.61, ALogP 5.82, HBA 6, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)N4CCNC(=O)C4)c3C(C1)C2
InChIKey: ZBIXRKNNTMNYEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 523.12, ALogP 5.99, HBA 4, HBD 2, PSA 74.33, QED 0.3
Compound (SMILES): CCN(Cc1ccc(O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(O)cc1
InChIKey: KSYKRGUKXLCIKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.69, ALogP 5.39, HBA 6, HBD 2, PSA 46.94, QED 0.45
Compound (SMILES): CCCC[C@H]1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)[C@H]2CCCN21
InChIKey: XAJAOOPENTZJHO-FGZHOGPDSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 overexpressed in CHO-K1 cells assessed as accumulation of inositol monophosphate measured after 90 mins by HTRF assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 1, PSA 78.01, QED 0.63
Compound (SMILES): COc1ccc([Se]CC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LRGAMVGQJIYFNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 432.43
Compound (SMILES): CCCC(c1nc2ccc(-c3ccncc3)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: CVOZSVPOYNBFRG-NHJWOMDBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.57, ALogP 4, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2C3CCC2CNC3)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: FVGDKHOEXZQBKP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 613.23, ALogP 7.41, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H](CC2(CO)COC2)Oc2ccc(Br)cc21
InChIKey: KIBOOCWOCHOASH-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.34, ALogP 3.82, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)no1
InChIKey: PRDURIVLPFOEKA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.42, ALogP 4.6, HBA 4, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1
InChIKey: LXFRLBOLLMEJTK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.66, ALogP 5.76, HBA 7, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@@](C)(F)CO
InChIKey: NAUSRYRAXPEZMB-SGNOPVRASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 519.58, ALogP 4.78, HBA 4, HBD 2, PSA 51.73, QED 0.4
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: HSRWFUMUOFNGGB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.56, ALogP 3.49, HBA 4, HBD 1, PSA 71.41, QED 0.58
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Cl)cc1)CC2
InChIKey: GLVQEUAFPSVVKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): O=C(O)Cc1coc2cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIKey: DTHJFVRWRCDLRG-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 403000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 320.27, ALogP 4.75, HBA 2, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: JUNZAGPVRQSQDI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 581.75, ALogP 5.01, HBA 8, HBD 2, PSA 111.19, QED 0.19
Compound (SMILES): N#CCCCn1cc(-n2c(C3CCC3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: CTQTWUVXNDKRBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.42, ALogP 4.27, HBA 5, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): C#CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: GNKBYOUXPNCFSO-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 643.03, ALogP 4.62, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C
InChIKey: LRXNJCCPNMMAJW-SWDAYOAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.53, ALogP 0.81, HBA 6, HBD 3, PSA 132.85, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1OC
InChIKey: LAIDALGUFLXDGM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant CSF1R using ATP/Ulight-TK peptide incubated for 15 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.56, ALogP 4.05, HBA 8, HBD 2, PSA 113.52, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C/C2CC(Nc3ccnc(-c4cc(F)ccc4F)c3)=CC=N2)cc1
InChIKey: CRDUMPVQRUQRQG-QHHAFSJGSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 12.94 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.53, ALogP 5.28, HBA 5, HBD 1, PSA 71.42, QED 0.54
Compound (SMILES): C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: XWTKITNQWMVMHM-ZCDMIVMPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.95, ALogP 5.8, HBA 4, HBD 3, PSA 77.76, QED 0.34
Compound (SMILES): O=C(Nc1nccc2c1[nH]c1cc(Cl)ccc12)C1CC1
InChIKey: UYJXUCPYIUCCTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 285.73, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)s1
InChIKey: MZGHXYIXCLMXHE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: DXBSLZLNIUZIQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.44, ALogP 5.11, HBA 6, HBD 4, PSA 108.4, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)o4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HRFAOGWACFGECG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 694.66, ALogP 6.35, HBA 9, HBD 2, PSA 150.54, QED 0.15
Compound (SMILES): CC(=O)NCc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1
InChIKey: DBLRTDCUSXBBCT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.57, ALogP 2.88, HBA 8, HBD 4, PSA 145, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1
InChIKey: XYKUBPWZHNIIOZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.43, ALogP 4.78, HBA 5, HBD 1, PSA 71.01, QED 0.57
Compound (SMILES): N#CCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: HYZULNNIBJFMSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 276.3, ALogP 2.62, HBA 5, HBD 1, PSA 75.22, QED 0.62
Compound (SMILES): O=C(CC(CC(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl)NO
InChIKey: IGCANBMORBYYNO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.23, ALogP 4, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: MRKBZWPHEVZQHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.35, ALogP 4.23, HBA 7, HBD 2, PSA 81.19, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: UYCPBABJEXGVCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.57, ALogP 4.66, HBA 6, HBD 2, PSA 72.36, QED 0.28
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: FRJHYGUJISWRJE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.92, ALogP 4.13, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]32[C@@]2(C)[C@H]1[C@@]13COC(=O)C[C@@H]1OC(C)(C)[C@@H]3C[C@H]2OC(C)=O
InChIKey: YPFXELNWUGPKCZ-BJDXAYNCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 182.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 604.61, ALogP 0.88, HBA 13, HBD 1, PSA 173.49, QED 0.27
Compound (SMILES): O=C(Nc1cc2c(cn1)[nH]c1cc(Cl)ccc12)C1CC1
InChIKey: IBQWECUZIRSFNA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN(C)C)c(O)c(CN(C)C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: SSWSGXOVSGZXBT-CXNSQYDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.79, ALogP 7.17, HBA 5, HBD 2, PSA 73.24, QED 0.19
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(OC)c1
InChIKey: ZOWYBZWSVGUTBH-ANYOKISRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 563.75, ALogP 7.09, HBA 7, HBD 2, PSA 89.55, QED 0.18
Compound (SMILES): CCCOc1cc2c(cc1OC)CC(CC1(F)CCN(Cc3ccccc3F)CC1)C2=O
InChIKey: PGVPLIYJWZSYFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.53, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(C)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: IMQVKPIOLDMURL-LJAQVGFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.63, ALogP 5.28, HBA 4, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIKey: QCIJFVBUOPDNBC-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.44, ALogP 5.27, HBA 4, HBD 1, PSA 67.76, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: MQSPUAVQCSRZGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.64, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): C[C@@H]1Cc2c([nH]c3cccnc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: ZDOMCKFEXAYLJW-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.57, ALogP 5.21, HBA 4, HBD 1, PSA 44.39, QED 0.43
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(OC)c23)n[nH]1
InChIKey: AUJIZOUNDSPWQU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.48, ALogP 4.32, HBA 6, HBD 3, PSA 87.75, QED 0.42
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)c(F)cn4C)CC2)cc1
InChIKey: YBNNEUVNSBOAPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.48, ALogP 2.91, HBA 4, HBD 1, PSA 57.58, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CNc1ccc(C)cc1
InChIKey: XUEDEUXLNHZIKZ-JSDGYEMZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 631.84, ALogP 2.81, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: MIPVYTQOFVYDOJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 539.59, ALogP 4.33, HBA 9, HBD 1, PSA 120.61, QED 0.31