lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: ZATZMKDSRSJODQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 255.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 514.59, ALogP 6.28, HBA 6, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(C)CCC3)cc1
InChIKey: MIIMAMXNWMBZCD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 278.36, ALogP 3.66, HBA 2, HBD 1, PSA 56.65, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: SZNJTHIJYSBYSK-VTBWFHPJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): C[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: XPWMQRABBPYMQE-QFIPXVFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.92, ALogP 4.23, HBA 4, HBD 3, PSA 77.45, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCc3cc(C(=O)NO)no3)no2)c1
InChIKey: HODUVHDQSKKCDF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc fluorogenic peptide as substrate incubated for 2 hrs
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.44, ALogP 2.77, HBA 9, HBD 4, PSA 168.82, QED 0.31
Compound (SMILES): C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: VLMCQFYFLOLDQX-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using peptide substrate preincubated for 10 mins followed by substrate addition for 4 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.49, ALogP 5.14, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4(CO)CC4)ccn3)ccc21
InChIKey: OBXXVELGHXKSST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 592.69, ALogP 4.96, HBA 8, HBD 1, PSA 94.26, QED 0.29
Compound (SMILES): COc1ccc2cc(-c3cccc(COc4ccc(OCC(=O)O)c(F)c4)c3)ccc2c1
InChIKey: ZWBAPSUYQIQRIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.45, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LOHGGNVLXAIIFN-BKUUIBJRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2C[C@@H](N3CCCC3)[C@@H]1C2
InChIKey: ZOMLWEGVNXSCIQ-QGTPRVQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(-c3c[nH]nc3-c3ccnc(N4CCOCC4)c3)cc2)c1
InChIKey: PXPQVTUKVQLXBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 461.55, ALogP 3.29, HBA 6, HBD 2, PSA 114.2, QED 0.47
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc(-c3cc4ccccc4[nH]3)[nH]c(=O)c2c1
InChIKey: JOCZIAQMXYHQML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.5, ALogP 3.89, HBA 4, HBD 3, PSA 93.88, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: OZHSZLCNRSFFOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.6, ALogP 4.37, HBA 6, HBD 1, PSA 83.58, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)(F)F)c1
InChIKey: IIPVCRYVHLVYPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.37, ALogP 4.73, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(F)cc3F)cc2)S1
InChIKey: FBYDUABKHMDYLH-BHGWPJFGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.52, ALogP 5.18, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCOCC4)ccc3c2)cc1
InChIKey: UVPUKFGJDDGPJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.41, ALogP 3.14, HBA 6, HBD 0, PSA 84.68, QED 0.67
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: OSBNOUVFEOGJRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.71, ALogP 5.52, HBA 8, HBD 1, PSA 103.18, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)c2)cc1
InChIKey: ADACZQFMOTWXLI-PAVKKKSZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): CC1(C)COc2cc(F)c(F)cc2C1=O
InChIKey: MYHDSTKLLVXVID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.19, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1
InChIKey: AIANAUPKJGDVRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.39, ALogP 4.35, HBA 7, HBD 3, PSA 85, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(/C=C/C(=O)Nc4ccccc4N)c3)c2n1
InChIKey: GDRUUELOIJDTEB-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 1175.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.49, ALogP 3.95, HBA 8, HBD 3, PSA 137.88, QED 0.26
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)s2)nn1
InChIKey: DSIRTFRWSBERPI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 438.51, ALogP 5.35, HBA 6, HBD 1, PSA 80.9, QED 0.39
Compound (SMILES): Cc1cc(S(N)(=O)=O)cc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C)cc2)c1C
InChIKey: ANMFTTOLZFXYOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: OXSZGBZSXAHQKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.31, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): N/C(=N\C(=O)NCCCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.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: MIFSBDWACLTBKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 596.79, ALogP 0.69, HBA 10, HBD 8, PSA 262.62, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1
InChIKey: HDGBHYXZLPCUJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 362.55, ALogP 7.03, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: QBJYMGGJTWWDSO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.37, ALogP 2.66, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): CCCCc1nc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WPWGWTTZNKJJTF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.19, ALogP 8.83, HBA 5, HBD 1, PSA 69.87, QED 0.17
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: RWHIPLZRPRJDIY-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 414.89, ALogP 4.12, HBA 5, HBD 1, PSA 71.36, QED 0.74
Compound (SMILES): O=C1OC(Cc2cc(F)cc(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: GGEGMPUQDCGMBB-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: WZJUOFSNOKPRHG-BQGOKDIQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1028.17
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
InChIKey: WRJNMJDNMBEZFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.64, ALogP 7.95, HBA 6, HBD 2, PSA 62.41, QED 0.16
Compound (SMILES): Nc1cccc2c1cnn2-c1ncnc2[nH]ccc12
InChIKey: UTOQFKLQNHKULZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to MNK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 250.26, ALogP 1.88, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: AHCLZVRKIONRHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.61, ALogP 4.67, HBA 8, HBD 1, PSA 104.74, QED 0.21
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: UTMUVGPKDLPTRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 588.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.6, ALogP 3.55, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: AXAUUAVSPYBRSD-IFDNYZKCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 859, ALogP 4.56, HBA 14, HBD 4, PSA 208.91, QED 0.14
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1OCc1ccccn1
InChIKey: FCHOWZUFQZMTTO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.72, HBA 4, HBD 1, PSA 74.44, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LHFZBEVYEKAPDN-UNOMPAQXSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.41, ALogP 4.02, HBA 5, HBD 2, PSA 71.95, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIKey: OVLCMNPIGKDDOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.54, ALogP 4.14, HBA 6, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1cc(C#N)nc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: ZRFDOJZJWLQZJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.67, ALogP 4.87, HBA 7, HBD 2, PSA 142.16, QED 0.33
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIKey: UJJOQXPQAWQBCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 10.04 nM (pChEMBL 8)
Descriptors: MW 490.45, ALogP 4.56, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(C(C)(C)C)c3)n2)cc1
InChIKey: IRGFGTAEGFDNMG-QEGGNFSNSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Binding affinity to CM7 sensor chip immobilized full-length KDM3B (unknown origin) expressed in Sf9 insect cells assessed as dissociation constant incubated for 60 secs by SPR analysis
Measurement: Kd = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 551.67, ALogP 3.32, HBA 8, HBD 3, PSA 131.54, QED 0.41
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(Br)cc4)C3)cc2)C1
InChIKey: HOBCHXXOUYXQOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3c(C(C)C)n[nH]c23)cc(OC)c1OC
InChIKey: ZKRZYUNDJIOAPW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.41, ALogP 3.72, HBA 7, HBD 2, PSA 105.08, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)CCO2
InChIKey: YYUZEYWEXPZHOG-MRXNPFEDSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@@H]4c4ccc(F)c(F)c4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VJWIVXWEDFMUKC-OUIHGNDWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 574.56, ALogP 2.64, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCS(=O)(=O)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: UNIZLUCMYNPQFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 458.47, ALogP 1.21, HBA 9, HBD 1, PSA 114.54, QED 0.72
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4cn[nH]c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: PCQOIBJOKXSDEB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 3, PSA 94.23, QED 0.41
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCC3O)n2)cc1
InChIKey: RNHPXTPQVIUCAC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.44, ALogP 1.43, HBA 6, HBD 3, PSA 104.37, QED 0.75
Compound (SMILES): COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)ccn1
InChIKey: JFXBJZCDBBMRSA-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.77, HBA 6, HBD 3, PSA 118.23, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIKey: XZLYASGIHCSKRD-WOFFDLBWSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-Nitrophenyl butyrate substrate incubated for 15 mins by spectrophotometer analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 682.85, ALogP 9.61, HBA 8, HBD 3, PSA 130.36, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@@H](C)N(CC)[C@@H](C)C1
InChIKey: BQIKZMDSBHHTIA-OYRHEFFESA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 694.66, ALogP 7.13, HBA 9, HBD 1, PSA 98.16, QED 0.18
Compound (SMILES): COc1ccc(Cl)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: NHBDMWRHCNZJBW-FWEHEUNISA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells by CRE- horseradish peroxidase-coupled high throughput screening method
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.11, ALogP 6.09, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1
InChIKey: WRAUYYVXHKVLEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.47, ALogP 6.1, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc[nH]1
InChIKey: FYWIPSZJJOUPAR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.52, ALogP 6.3, HBA 8, HBD 3, PSA 114.05, QED 0.21
Compound (SMILES): CC[Si](CC)(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PTXBZMKOPNEAML-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity against human LXRbeta expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRbeta incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.4
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: OOURVAPLSNHOBV-FPGBBJPCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of recombinant GABAA alpha1beta2gamma2 receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride current at -70 mV holding potential in presence of GABA EC3 to 7 by two-microelectrode voltage-clamp assay
Measurement: EC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 490.59, ALogP 4.24, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): COc1cccc(-c2cc(F)c([C@H]3C[C@@H]3N)cc2F)c1
InChIKey: AAAJOLVNKDABOE-CJNGLKHVSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 275.3, ALogP 3.46, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): Cc1nc(N2CCN(C)CC2C)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: VPDSZVYUHWYXCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.45, ALogP 4.85, HBA 8, HBD 2, PSA 87.38, QED 0.49
Compound (SMILES): CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2F)C1
InChIKey: WQSSCHGAVXKWEO-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His-6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells measured after 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): CC[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABAMKJIAQACLMF-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.69, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): CCC(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: GVVUWWVPVSPFNT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 380.41, ALogP 3.04, HBA 7, HBD 2, PSA 111.03, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc3c(c2-c2ccccc2)C(=O)OC3=O)cc1C
InChIKey: FATFLLVQSOTVAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 318.33, ALogP 3.47, HBA 5, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C4CC4)c3)c2n1)c1cc(F)ccc1F
InChIKey: AGFVCFPJMKZZER-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 380.4, ALogP 4.38, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: BTINPDGDZASLQP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.28, ALogP 2.37, HBA 3, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: JYHSRMKXBAPFST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.52, ALogP 2.27, HBA 9, HBD 2, PSA 101.8, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OC=CO2
InChIKey: BBEJWIXOAHFCCE-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 2.28, HBA 7, HBD 3, PSA 87.22, QED 0.68
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1
InChIKey: PUHUUEYLYYLTGI-DNBQFIKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM in presence of wallichins D by SPR assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 720.9, ALogP 7.5, HBA 9, HBD 5, PSA 178.66, QED 0.09
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4ccc(C)nc4)c3)c(C)n2)c(=O)[nH]1
InChIKey: DOWOUVMBSQUOLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.47, ALogP 4.13, HBA 7, HBD 2, PSA 105.68, QED 0.49
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc4ccccc34)cc2c1=O
InChIKey: DMEAOCJJCRVBNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 453.47, ALogP 5.62, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: VQSSAERXLSTURK-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.14, HBA 6, HBD 1, PSA 97.18, QED 0.89
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1
InChIKey: PEHAGRZZFMNDTP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CCC5)[nH]4)oc23)c1
InChIKey: JYMKZGYVLHFTMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 580.61, ALogP 6.29, HBA 7, HBD 2, PSA 119.22, QED 0.22
Compound (SMILES): Nc1sc(CCC(=O)NCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HIILQYRYXOUJFU-YPJCPFORSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 753.8, ALogP 4.33, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C#N)ccc4Cl)ccc3o2)cc1
InChIKey: RJMOMHQUHNNXHP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.85, ALogP 5.83, HBA 4, HBD 1, PSA 78.92, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
InChIKey: UGEFECOTMZPOER-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.76, ALogP 1.53, HBA 7, HBD 3, PSA 129.31, QED 0.45
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: PXCNPSZXNNMWRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.92, ALogP 5.19, HBA 5, HBD 1, PSA 54.18, QED 0.5
Compound (SMILES): COc1cc(CCNC2COc3ccccc32)c(OC)cc1C#N
InChIKey: HGVSMNAHTYILSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.38, ALogP 2.84, HBA 5, HBD 1, PSA 63.51, QED 0.89
Compound (SMILES): CCOc1cccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: KAZXLNPTUHILCA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 396.41, ALogP 4.93, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc(F)cc2)cc1
InChIKey: XUDDOZDERLRZIJ-UHFFFAOYSA-N
Target: NLR family CARD domain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP24
Assay: Inhibition of NLRC4 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by flagellin addition and measured after 6 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.06, ALogP 5.06, HBA 4, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5cccc(Cl)c5Cl)CC4)C3)c2cc1OC
InChIKey: MLJDBRWCAOUNJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 502.45, ALogP 4.6, HBA 7, HBD 0, PSA 53.96, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: VYOACBAGBBAJMW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in CHO cells assessed as reduction in vasopressin induced cAMP production preincubated for 30 mins followed by vasopressin stimulation and measured after 30 mins
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 575.15, ALogP 6, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): COc1ccc2c(c1)OCCN2c1cc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIKey: FWKLHCNLHRHFMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 1.89, HBA 10, HBD 1, PSA 111.75, QED 0.67
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cnc5[nH]ccc5c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: DIQXSVIGXRCFGM-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VJWIVXWEDFMUKC-YJJXXQEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 574.56, ALogP 2.64, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): O=C(Cn1cccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: KLQQPIJPKQSVNL-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.12
Compound (SMILES): CN1CCC(Nc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: IPEZFIUCMKAVMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 491.35, ALogP 4.24, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: PURTYFIQUYZYMN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 639.76, ALogP 5.62, HBA 11, HBD 3, PSA 135.89, QED 0.07
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(C)=O)C(=O)O)c1
InChIKey: JKWADKHSHHOHDF-RSXGOPAZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Inverse agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 602.66, ALogP 3.73, HBA 8, HBD 5, PSA 180.72, QED 0.09
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)C1CC1
InChIKey: KQBIQSVMSPEZDP-FCEUIQTBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 352.45, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RNJKVOPEIQLTOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBIXIVYHPDZLQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: GHRBYITYJDDNOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Reactivation of OP compound induced inhibition of BChE in human plasma using ATCh as substrate by Ellman's method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.35, ALogP 0.79, HBA 3, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)N[C@H](CO)Cc4ccccc4)s3)cccc2s1
InChIKey: QCSOSYLYYAHPPY-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 729.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.56, ALogP 4.06, HBA 5, HBD 3, PSA 92.42, QED 0.41
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: NNBAZKOESMUGEL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.86, ALogP 5.33, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): NC(=O)CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: FJZOKJDRVXPLAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.48, ALogP 3.06, HBA 5, HBD 4, PSA 126.21, QED 0.44
Compound (SMILES): O=C(Cc1csc2nc3ccccc3n12)Nc1cccc2ccccc12
InChIKey: YYZPEAOQTDYVEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as kinase activity by measuring ATP remaining for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 357.44, ALogP 4.88, HBA 4, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4O)s3)c(Cl)ccc2s1
InChIKey: JAYFWUPRLPNVHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 442.95, ALogP 5.02, HBA 5, HBD 3, PSA 92.42, QED 0.4