lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3CC(=O)N(C)C3)cn2)c1
InChIKey: MLQZTLDLGGPWGQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.46, ALogP 2.09, HBA 8, HBD 1, PSA 119.43, QED 0.6
Compound (SMILES): CC1(C)COc2cc(F)c(F)cc2C1=O
InChIKey: MYHDSTKLLVXVID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine 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 EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.39, ALogP 4.35, HBA 7, HBD 3, PSA 85, QED 0.39
Compound (SMILES): Cc1cc(CN2CCCCC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: LUPVAGKRNVEZAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.59, ALogP 6.38, HBA 4, HBD 0, PSA 44.85, QED 0.37
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(/C=C/C(=O)Nc4ccccc4N)c3)c2n1
InChIKey: GDRUUELOIJDTEB-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
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)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.51, ALogP 5.35, HBA 6, HBD 1, PSA 80.9, QED 0.39
Compound (SMILES): c1ccc(CNc2ncnc3c2[nH]c2ccccc23)cc1
InChIKey: NCQYFKGTEDNHPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 274.33, ALogP 3.72, HBA 3, HBD 2, PSA 53.6, QED 0.6
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 wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 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: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 596.79, ALogP 0.69, HBA 10, HBD 8, PSA 262.62, QED 0.07
Compound (SMILES): O=C1CN(c2cn[nH]c(=O)c2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: LKVUNZYBZCVWAG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.32, ALogP 1.64, HBA 4, HBD 1, PSA 69.3, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1
InChIKey: HDGBHYXZLPCUJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.55, ALogP 7.03, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: LZVYODQWZHPCIL-ZSHCWERISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1491.72
Compound (SMILES): Nc1cc(N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)ncn1
InChIKey: JTFHCFGUYUVQAI-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.29, ALogP 2.56, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: QBJYMGGJTWWDSO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid 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): O=C(Cn1sc2cc(F)ccc2c1=O)NCc1ccccc1
InChIKey: ALHOCOQCEODTIF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.36, ALogP 2.52, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Br)cc3)nc3ccccc23)n[nH]1
InChIKey: LEUHVIBYISOOQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.29, ALogP 4.78, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): CCCCc1nc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WPWGWTTZNKJJTF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.19, ALogP 8.83, HBA 5, HBD 1, PSA 69.87, QED 0.17
Compound (SMILES): Cc1cc(C(C)Nc2cccc3ccccc23)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: ZDUWVKRPBPEZLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.49, ALogP 4.66, HBA 6, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cc(F)cc(N4CCOCC4)c3)nc3ccn(C(F)F)c23)[C@H]2C=C[C@@H]1C2
InChIKey: BLRDCRGPRORVPE-BBNYVJOESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.52, ALogP 3.63, HBA 8, HBD 3, PSA 110.33, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)C(=O)C1=C(C2)C(=O)CC(C)(C)C1
InChIKey: ZWUPVWHAWBGRHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 286.37, ALogP 3.33, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1
InChIKey: AOCKDWUKPGTODR-MKGGYCTOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 469.59, ALogP 4.68, HBA 3, HBD 3, PSA 87.3, QED 0.36
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 CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 20.4 nM (pChEMBL 7.690000057220459)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CN1Cc2cc(NS(=O)(=O)c3ccc(N)cc3)ccc2NC1=O
InChIKey: CYTOXYMUBSLYMT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.39, ALogP 2.05, HBA 4, HBD 3, PSA 104.53, QED 0.75
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: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1028.17
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CC(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: NCRUPQNJIBWXBZ-FGJFIXQTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 888, ALogP 2.97, HBA 13, HBD 3, PSA 201.22, QED 0.11
Compound (SMILES): C[N+](C)(CCOc1ccc(/C=C/c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.[I-]
InChIKey: ARMCBNONVRIBTD-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.6, ALogP 6.28, HBA 1, HBD 0, PSA 9.23, QED 0.39
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: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Binding affinity to MNK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 250.26, ALogP 1.88, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): Cc1nnc(-c2ccc(CCc3ccc(NC(=O)c4c(NC(=O)c5cccc(COCCOCCOCCOCC(=O)O)c5)sc5c4CCC(C)(C)C5)cc3)cc2)o1
InChIKey: PZXYLBMANCROSK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 810.97, ALogP 7.56, HBA 11, HBD 3, PSA 171.34, QED 0.06
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2c(OCC(F)(F)F)cccc2OCC(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: DXAIJXLYNQHXKP-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 687.73, ALogP 6.58, HBA 7, HBD 2, PSA 97.72, QED 0.22
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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.61, ALogP 4.67, HBA 8, HBD 1, PSA 104.74, QED 0.21
Compound (SMILES): O=C(CS)Nc1ccc(CCO)cc1
InChIKey: XFYBAJFPOCOWJR-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 211.29, ALogP 1.09, HBA 3, HBD 3, PSA 49.33, QED 0.65
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 5539 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.6, ALogP 3.55, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): CCCn1cc(-c2cnc(N)nc2)nc(N2CCOCC2)c1=O
InChIKey: VPCBBHHBAYNBTO-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) by mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.37, ALogP 0.53, HBA 8, HBD 1, PSA 99.16, QED 0.88
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: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
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 PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 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): CCCCc1nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c(O)c1N(CC)c1ccccc1
InChIKey: SFQHJHOGBFOPRW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 496.56, ALogP 5.3, HBA 6, HBD 2, PSA 89.79, QED 0.44
Compound (SMILES): O=C1NC(Nc2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LHFZBEVYEKAPDN-UNOMPAQXSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.54, ALogP 4.14, HBA 6, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): N=C(N)N/N=C/c1cccc(OCCCOc2cccc(/C=N/NC(=N)N)c2)c1
InChIKey: NBIMVKURLLAICU-DWGHPKEWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble recombinant human furin using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.45, ALogP 1.17, HBA 6, HBD 6, PSA 166.98, QED 0.15
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 580.67, ALogP 4.87, HBA 7, HBD 2, PSA 142.16, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: BRMJEDBFVRXZMB-XJNYGLDSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1699.09
Compound (SMILES): OC1(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)COC1
InChIKey: NICUEYGKVWUHJD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.51, ALogP 3.66, HBA 9, HBD 2, PSA 103.55, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl
InChIKey: SUJHQSHWRKZNKS-ZVAWYAOSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.97, ALogP 1.95, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCNCCO)c2c1
InChIKey: NFFXOJOBSFGXNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 545.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.83, ALogP 3.04, HBA 5, HBD 3, PSA 66.41, QED 0.45
Compound (SMILES): COc1c(Cl)cc(-c2cccc(C[C@@H](NC(=O)c3cc(-c4ccc(C)o4)[nH]n3)C(=O)O)c2)cc1Cl
InChIKey: NKUFZFKCAIBESU-OAQYLSRUSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of human PLAP using biotinylated CDP as substrate incubated for 30 mins by chemiluminescent assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.37, ALogP 5.39, HBA 5, HBD 3, PSA 117.45, QED 0.29
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: HRXIUIDCCDLXLS-MNUSCXAMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 1097.35
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: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
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: Probable JmjC domain-containing histone demethylation protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q15652
Assay: Binding affinity to CM7 sensor chip immobilized partial-length JMJD1C (2274 to 2498 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 60 secs by SPR analysis
Measurement: Kd = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 551.67, ALogP 3.32, HBA 8, HBD 3, PSA 131.54, QED 0.41
Compound (SMILES): CCOc1cc(F)c(-c2cc(C(=O)N[C@@H](CCN3CCCCC3)CC(=O)NC3CCC3)nn2C2CCCC2)c(F)c1
InChIKey: HDTYLIABVYBAMP-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 5085 nM (pChEMBL 5.289999961853027)
Descriptors: MW 571.71, ALogP 5.38, HBA 6, HBD 2, PSA 88.49, QED 0.36
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(CO)c[nH]c23)CC1
InChIKey: CEEMIOXCMWBNOH-SAABIXHNSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 412.49, ALogP 2.55, HBA 6, HBD 3, PSA 101.4, QED 0.49
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 CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment 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: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
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 C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\CCCN(Cc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)C2=O)cc1
InChIKey: LQGSHPBZVVYXRQ-RCCKNPSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 905.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.52, ALogP 4.87, HBA 4, HBD 2, PSA 84.66, QED 0.41
Compound (SMILES): O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1Cc2ccccc2C1
InChIKey: ITBYTDUBXFMPGL-SJLPKXTDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.83, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: YDHVRKLICPIOOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 356.82, ALogP 2.97, HBA 4, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): Cc1c(CN(C)CCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UXEQFLGVCRXHHY-FMIVXFBMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 511.62, ALogP 4.9, HBA 6, HBD 1, PSA 92.51, QED 0.36
Compound (SMILES): Fc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@H]23)c1
InChIKey: XUDWTQIZHUWYLB-MJGOQNOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.56, ALogP 2.64, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CLKCLHBPLVDIOB-VCXUAKCGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.87, ALogP 7.64, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2cnnn2)c1Cl
InChIKey: JLPCBNBNAWIOJH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.04, ALogP 2.99, HBA 4, HBD 0, PSA 43.6, QED 0.81
Compound (SMILES): CN1CCCCC1CCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Cc2ccccc2/1
InChIKey: QPVIMKGAARTVTE-BTYMCAMKSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding affinity to full length FLAG/HA/Strep-tagged TLK2 (388 to 772 residues) (unknown origin) transfected in HEK293T cells by Alexa Fluor 647 staining based FRET assay
Measurement: IC50 = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.51, ALogP 4.24, HBA 4, HBD 1, PSA 53.93, QED 0.47
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 5.039999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
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) assessed as enzymatic activity by microfluidic mobility shift 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/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift 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 = 27300 nM (pChEMBL 4.559999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 694.66, ALogP 7.13, HBA 9, HBD 1, PSA 98.16, QED 0.18
Compound (SMILES): NNC(=O)c1nc(-c2ccc(O)cc2)cc(N2CCc3ccccc3C2)n1
InChIKey: WORSACWCZVRGGO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.41, ALogP 2.02, HBA 6, HBD 3, PSA 104.37, QED 0.37
Compound (SMILES): O=C(CCCCc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1)NO
InChIKey: ZWUSRMXKKWPTTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.46, ALogP 4.65, HBA 6, HBD 3, PSA 116.93, QED 0.2
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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.11, ALogP 6.09, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)SCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: NYEVNMABVRGAKT-AWKWKOCVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1227.67
Compound (SMILES): CN1CC2CN(C(=O)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)N(C)C)n4)cc3)CC2C1
InChIKey: HRCAZFNIPYQQLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.09, ALogP 3.5, HBA 8, HBD 2, PSA 110.77, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC=Cc2ccc([N+](=O)[O-])cc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: VKRSQXOYWWCWLU-XVZIYINBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.53, ALogP -0.25, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): CO/N=C/[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BQCBKYPOMIXGNU-ANKMGDBHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C] labeled AMG accumulation incubated for 15 mins
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.95, ALogP 3.38, HBA 7, HBD 3, PSA 96.44, QED 0.38
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccccc2)n1
InChIKey: DYEDZYNMNDDBEN-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.51, ALogP 3.87, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): N#Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N
InChIKey: NPMLKKSXFARWLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 252.28, ALogP 2.04, HBA 4, HBD 2, PSA 91.8, QED 0.8
Compound (SMILES): C/C=C(/c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: XCDDMQLPMMUTOY-NZDXKKTCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.64, ALogP 4.82, HBA 4, HBD 2, PSA 65.2, QED 0.68
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1c1nc(-c3ccc(Br)cc3)cs1)[C@@H]1C=C[C@H]2C1
InChIKey: BZMSQCMMMPKMCF-HGSJOUDDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 27.07 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.29, ALogP 3.88, HBA 4, HBD 0, PSA 50.27, QED 0.57
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: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate as substrate measured after 30 mins by kinase-glo luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 492.52, ALogP 6.3, HBA 8, HBD 3, PSA 114.05, QED 0.21
Compound (SMILES): CCCCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: FAYGJTFTVCVPKA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 402.52, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.77
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
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 GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
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/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A 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 = 55 nM (pChEMBL 7.260000228881836)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.41, ALogP 3.04, HBA 7, HBD 2, PSA 111.03, QED 0.7
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C
InChIKey: ZTHNHKCWJYWJMT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 404.47, ALogP 3.04, HBA 7, HBD 1, PSA 83.48, QED 0.72
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)Nc1ccc(F)cc1
InChIKey: IDTAGBYBQCHNGO-LLVKDONJSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 248.26, ALogP 1.06, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc3c(c2-c2ccccc2)C(=O)OC3=O)cc1C
InChIKey: FATFLLVQSOTVAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 318.33, ALogP 3.47, HBA 5, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): O=c1[nH]c(=O)n(O)cc1CCc1ccc(Cl)cc1
InChIKey: GAPKMJIAMLMYDY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 266.68, ALogP 1.21, HBA 4, HBD 2, PSA 75.09, QED 0.82
Compound (SMILES): NC(=O)c1ccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ADUGZMATHOANEP-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.54, ALogP -1.72, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCC)cc1O
InChIKey: HAKUWGCTBUVNJQ-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulation of JWH-133-induced agonist activity at wild type CB2 receptor (unknown origin) stably expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP levels preincubated for 15 mins followed by forskolin addition incubated for 15 mins by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 328.5, ALogP 6.24, HBA 2, HBD 2, PSA 40.46, QED 0.46