lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc21
InChIKey: QJNHGKZWLRDZGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.51, ALogP 3.1, HBA 7, HBD 3, PSA 113.24, QED 0.52
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1cccs1
InChIKey: CSQRAFSLQJGENZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.42, ALogP 1.9, HBA 7, HBD 3, PSA 126.89, QED 0.49
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YKWOJEJSDIYNCK-HMMYKYKNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C)nc3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: NFDQVQBRZHAIKE-HKUYNNGSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.53, ALogP 2.28, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@H](O)C1
InChIKey: FVPJVVCEMRSGLC-BRKWEVRTSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H]5CNCCO5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: YJTMIOIWDMKSAT-ZBOYTDAMSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3C[C@H](O)[C@@H](O)C3)c2)cc(C(F)(F)F)c1C#N
InChIKey: FZDYDDBXXVCRTR-GOPGUHFVSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.42, ALogP 1, HBA 8, HBD 2, PSA 118.51, QED 0.71
Compound (SMILES): O=C1NC(NC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UBPOBEKAVPQZHZ-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)c(F)c1
InChIKey: AWLCTQDMWMZSKS-UGQIIZBGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length human HDAC3 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)cc1
InChIKey: SUJNLCAPXPDFJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 140.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.45, ALogP 3.72, HBA 7, HBD 2, PSA 116.95, QED 0.55
Compound (SMILES): Cc1noc(C)c1Cc1noc(=O)n1CC1CCC(F)(F)CC1
InChIKey: SQXMSEWYIUXJSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor by calcium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.33, ALogP 2.86, HBA 6, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)OC)c(OC)c2)cn1
InChIKey: BYKVUESQXQHBEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.44, ALogP 3.71, HBA 8, HBD 0, PSA 80.4, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: GOEQEFOKCGXVIK-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at S1292 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 356.39, ALogP 4.55, HBA 5, HBD 1, PSA 87.73, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cn2)[C@H](C)C1
InChIKey: OBHALOYFTPPVQM-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2cnn(-c3ccccc3)n2)c1
InChIKey: BFBKUAONBCIUMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ncccc34)cc2)cc1
InChIKey: ONUOJBHQVRBQCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.44, ALogP 4.22, HBA 3, HBD 1, PSA 73.05, QED 0.59
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-ZRZAMGCNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: KDSRTNGJPMODDW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.67, ALogP 4.58, HBA 7, HBD 1, PSA 63.8, QED 0.59
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)CC1(F)F
InChIKey: PPFSVCKUAHWWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.89, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1cccc2ccccc12
InChIKey: ALORJYJIQPGGSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.51, ALogP 5.19, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): Cc1cc(CN2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: DLTMZUCPNAIHKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: RJIZHSCCANOPCD-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Displacement of N-terminal FAM labeled cTNI switch peptide probe from human full length cardiac troponin C in presence of CaCl2 by fluorescence polarization assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 279.42, ALogP 2.42, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cccc(OCc4ccccc4)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: TUOBOJNLXPRSMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in HEK293 cells incubated for 60 mins by liquid scintillation method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 685.22, ALogP 8.85, HBA 8, HBD 1, PSA 79.66, QED 0.13
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2nc(C)c(C)nc2C)cc1C
InChIKey: WEQSWNWRNIQWLG-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorometric assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.4, ALogP 4.22, HBA 3, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4c(F)cc(O)cc43)n2)C1
InChIKey: PLVJKHRAOBBOKV-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.58, ALogP 5.29, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: OXDNUGWLSKTGKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.36, ALogP 2.7, HBA 5, HBD 2, PSA 107.33, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)c2c(c1F)CCO2
InChIKey: OXBCPYDOWMHNKM-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of His-tagged TEAD3 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 351.37, ALogP 4.72, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCC(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MPSJBYFGZHSLRS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 307.36, ALogP 3, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: LIEXFLDLMUXGOD-XHCCPWGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 499.6, ALogP 4.58, HBA 5, HBD 2, PSA 58.75, QED 0.38
Compound (SMILES): CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: KBDQNTITVPILJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 188.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.57, ALogP 0.93, HBA 6, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-RTJMFUJLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 555.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 716.65
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): O=C1NC(NC2Cc3ccccc3C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CRVHQVJVMWGKAV-IDUWFGFVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.44, ALogP 2.88, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1)C(=O)O
InChIKey: TUTOXIPIHTUWDS-ZDUSSCGKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 398.29, ALogP 2.3, HBA 5, HBD 3, PSA 125.82, QED 0.65
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: PAELYDKTBOGLAV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 311.43, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2C3CCC2COC3)nc2[nH]c(-c3ccccn3)nc12
InChIKey: WVQQIYYYFGIWRZ-QQFBHYJXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.49, ALogP 2.61, HBA 7, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-SECBINFHSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): CC(C)(O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: WKRSQWJVMBRBPZ-CALCHBBNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 901.85 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.55, ALogP 3.58, HBA 7, HBD 4, PSA 116.4, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc3c(N)nncc3c2)CC1
InChIKey: COJCNHAXOZJCNU-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged factor D (26 to 253 aa residues) expressed in Expi293 cells using Z-Lys-SBzl peptide and BES-Thio as substrate pretreated with compound followed by substrate addition incubated for 60 mins by multilabel plate reader method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 2.48, HBA 5, HBD 1, PSA 75.35, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)C2CC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JRUJJWUSKJUYRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to Monolith TM RED-NHS-labelled BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.5, ALogP 3.69, HBA 6, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: JLHNADQBXNTICL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2N)cc1
InChIKey: BPVZRJLWWCCMKG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1
InChIKey: NEIDBNGOZCZLEZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.07, ALogP 4.34, HBA 8, HBD 5, PSA 137.14, QED 0.19
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NAHILNAHEKBGES-WOCWXWTJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Enzyme Activity In Vitro Assay: I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleotidase (CD73) (R & D Systems, Cat #, 5795-EN)3. HEPES buffer (Gibco, Cat #, 15630-080)4. CMP (Sigma, Cat #, C1006)5. DMSO (Fisher Chemical, Cat #, D128-1)6. NaCl 5M (Boston Bioproducts, Cat #, BM-244)7.384-well plate (Fisher, Cat #, 5795-EN)8. TECAN plate reader (TECAN)II. Experimental ProcedureCompounds are first dissolved in DMSO to 10 mM as a stock solution. When determining the IC50 of the compound, prepare 3-fold serial dilutions with a highest concentration of 125 μM for a total of 12 concentration points and ensure each dilution containing equal amount of DMSO. In each well of 384-well plate, 0.34 nM of recombinant human 5′-nucleotidase (CD73) was pre-incubated at 37° C. for 2 hours with the compounds tested in assay buffer containing 20 mM HEPES buffer (pH 7.4), 137 mM NaCl, 0.001% Tween 20. The final reaction volume of the reaction in each well was 12 μL. The highest concentration of compound was 125 μM and the DMSO concentration was 1.25%. After pre-incubation, 3 μL of CMP dissolved in assay buffer was added to each reaction. The final CMP concentration was 45 μM. The reaction was incubated at 37° C. for 15 minutes. Then 3 μL of Malachite Green Reagent A was added to each reaction. Spin the plate briefly in centrifuge for 30 seconds. After incubation for additional 10 minutes at room temperature, 3 μL of malachite green Reagent B was added to each reaction. Spin the plate briefly in centrifuge for 30 seconds. After 20 minutes of incubation at room temperature, the signal was read on a TECAN reader at OD620.
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 537.9, ALogP 0.95, HBA 10, HBD 4, PSA 163.29, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccnc5)c4)c3c2)c1
InChIKey: GIWIOFZXFSKQTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 502.53, ALogP 4.87, HBA 6, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Cl)[nH]c12
InChIKey: KRGCJFSKRSXUCY-SFSJZPCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: XZWWEKACMFDCHL-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 374.38, ALogP 2.81, HBA 4, HBD 2, PSA 83.54, QED 0.54
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)ncnc4c3F)c12
InChIKey: IACCLGJZAPCQNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 482.95, ALogP 4.84, HBA 7, HBD 2, PSA 90.86, QED 0.42
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BLFAIXPYVCRLSD-IBSUAFAJSA-N
Target: FKBP12A/mTOR (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human EmGFP fused FKBP12/GST-tagged human mTOR (1360 to 2549 residues) FRB domain incubated for 1 hrs by LanthaScreen based TR-FRET assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 930.23, ALogP 6.63, HBA 13, HBD 3, PSA 187.59, QED 0.14
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CCN(C)C
InChIKey: JHPKNMBRADITKN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.94, ALogP 4.23, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: PWWDAQIFNSFOTB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.43, ALogP 3.83, HBA 7, HBD 2, PSA 114.37, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1O
InChIKey: XQIIKHHHBXHMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(CC(=O)O)cn2)cc1Nc1ccccc1Cl
InChIKey: XPTPMWBIGLQDFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.82, ALogP 3.34, HBA 6, HBD 4, PSA 130.23, QED 0.48
Compound (SMILES): Cl.N[C@@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
InChIKey: DRFMFDMGSZBDTP-VEIFNGETSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 11848 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.58, ALogP 4.45, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIKey: PENDNONREBJGCA-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 48 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.84, ALogP 1.16, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)s2)cc1
InChIKey: RSVSWAQVEIMKQG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP-1 cells assessed as inhibition of ATP-induced IL-1beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins followed by treatment with ATP for 1 hr by ELISA
Measurement: IC50 = 288.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccc(F)cc2C1
InChIKey: KDCKDFTXMPMFMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.68, ALogP 4.68, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: CNUAHKCIKMUMRM-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in fluorescein labeled SMRT-ID2 corepressor peptide requirement by TR-FRET assay
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 499.74, ALogP 2.83, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: HDHFSJKBCCIERR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.38, ALogP 2.15, HBA 7, HBD 1, PSA 88.65, QED 0.91
Compound (SMILES): Nc1nc2ccn(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LZZCXJUHJZQKEB-HNNXBMFYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.44, ALogP 0.82, HBA 8, HBD 5, PSA 189.63, QED 0.26
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: FGCJEVWDLATQGD-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 389.38, ALogP 3.18, HBA 6, HBD 1, PSA 87.39, QED 0.87
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KDNZXPIBYGLZSF-QCUYGVNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP -1.53, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CNCCN(C)Cc1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: VMIKTYCHSCYQBD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5474 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: NSBUFYDETVPHMH-PMERELPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.63, ALogP 5.05, HBA 5, HBD 3, PSA 113.76, QED 0.23
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: ABZXRAQIVBXXPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 452.49 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.64, ALogP 4.76, HBA 6, HBD 1, PSA 62.75, QED 0.38
Compound (SMILES): O=C(NCCCCO)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: VGMGLXROFKQVGL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 2.71, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2cccc(-c3ccccc3)c2)CC1
InChIKey: KLCDWOVKIZMAPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2F)=C1C
InChIKey: SGLMAAVBWPIREL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CN)C(=O)NCc1ccccc1Cl
InChIKey: KQZIIVGAEDLVIH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.01, ALogP 4.74, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZQTFNRCGHAAYJZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 3.64, HBA 5, HBD 2, PSA 119.43, QED 0.27
Compound (SMILES): [O-][n+]1cccc(CCOc2cccc3ccccc23)c1
InChIKey: STUDSXIMTDIHCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 265.31, ALogP 3.09, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)B(O)OC2
InChIKey: CKFBETOZPBRHSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3119 nM (pChEMBL 5.510000228881836)
Descriptors: MW 174.96
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: GEPXKKLRMYWXND-ICUGJSFKSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 478.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.51, ALogP -0.06, HBA 11, HBD 2, PSA 168.52, QED 0.4
Compound (SMILES): CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: ACWSXEQLWLKUFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 365.36, ALogP 2.19, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: IVTMJHXAJSJIJB-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 508.5, ALogP -0.18, HBA 12, HBD 6, PSA 207.36, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XUYBQHLLQLBEMP-GWVTULHFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2130.57
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-GGYWPGCISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 4861 nM (pChEMBL 5.309999942779541)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-QJKPNLTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAPLBXQJQBSWSA-IJHMEDHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 antibody from CXCR4 in human SUP-T1 cells in presence of human plasma media by flow cytometry based competitive analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 957.2, ALogP -2.83, HBA 12, HBD 17, PSA 429.55, QED 0.02
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: JQVSZEZTHMVVPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.57, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1C
InChIKey: DPIAIAIQEINUNP-KDVQLTRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78