lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c1
InChIKey: PEOMBZOZISPVLN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.27, ALogP 3.42, HBA 4, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(NC3CCc4nc(Cl)n(C5CC5)c4C3)ncnc21
InChIKey: CKTHWHXBLWBSCW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 449.95, ALogP 3.77, HBA 9, HBD 1, PSA 99.23, QED 0.49
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)[C@H]3C[C@H](Cl)C3)c2)[nH]1
InChIKey: UNPCCYFJMCHROL-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.91, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(C)(C)Nc1cc(-c2ccnnc2)nc2cnccc12
InChIKey: FONHLIMSGATNPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
InChIKey: CYYBYDSXMFJYNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.57, ALogP 4.68, HBA 8, HBD 0, PSA 96.2, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FUWCPOROZIOYQR-BBXGKUKGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1844.07
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3nnnc3-c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KFAXODFOBKAPPI-JKPDEZRBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 628.9, ALogP 7.9, HBA 7, HBD 1, PSA 90.13, QED 0.27
Compound (SMILES): CCCCCCn1cc(F)c(=O)n(CCCCCC)c1=O
InChIKey: UISRLVHFHGWAJZ-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.4, ALogP 3.31, HBA 4, HBD 0, PSA 44, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: HHWNBWQRESNDJP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.49, ALogP 3.06, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])cc2OS(=O)(=O)[O-])oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YUASOJYRIQSWJN-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1285.05
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nc(-c3ccccc3)sc2n1
InChIKey: LPOBTRHTHNJVJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.42, ALogP 4.31, HBA 5, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): COC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIKey: AGJXLMPNEFXHGW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 311.39, ALogP 3.9, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QFHMBWDXZWRJJD-HRAATJIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.52, ALogP 3.17, HBA 6, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): CCOC(C)(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIKey: XJPHGGUDUPYVTN-OGHNDROQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 514.75, ALogP 5.82, HBA 5, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3c(C(C)C)cccc3C(C)C)n2)s1
InChIKey: QJFUIQCTOHSJNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.58, ALogP 6.87, HBA 5, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): CC(C)(C)CC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: NRAVUPOEFDEIOQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) preincubated for 1 hr followed by (QF)-24 substrate addition measured at 1 min time interval for 1 hr by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.39, ALogP 3.87, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)NS2(=O)=O
InChIKey: FQOBLLWUIGZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIKey: VTAKRZMWZSJAAA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.47, ALogP 3.87, HBA 6, HBD 2, PSA 90.13, QED 0.52
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CCSC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: PFCOYBFWHGUMKB-CEFVDNRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells in at -80 mV holding potential by automated Qpatch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 489.49, ALogP 1.53, HBA 9, HBD 2, PSA 134.08, QED 0.57
Compound (SMILES): N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CNCC2CCCCC2)[C@@H](O)[C@@H]1O
InChIKey: WRSRQWXJXDEGQF-ITRADPEYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.54, ALogP -2.9, HBA 10, HBD 8, PSA 189.47, QED 0.22
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: LWJIPYRSNAYBNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method A): The CHO-K1-human-S1P1-Aeqorin assay was bought from Euroscreen Fast, Brussels (Euroscreen, Technical dossier, Human S1P1 (Edg1) receptor, DNA clone and CHO-K1 AequoScreen recombinant cell-line, catalog no: FAST-0197L, February 2010). Human-S1P1-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P1 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 2 independent experiments were performed in single point's measurements.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-XMMPIXPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of Vasopressin V2 receptor (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C/C=C1\C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
InChIKey: RFWGABANNQMHMZ-DXNYSGJVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.52, ALogP -0.63, HBA 13, HBD 6, PSA 201.67, QED 0.13
Compound (SMILES): CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Assay for Inhibition of ALK Tyrosine Kinase Activity: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA in Angeles, T. S. et al., Anal. Biochem. 1996, 236, 49-55, which is incorporated herein by reference. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) as reported in rotin, D. et al., EMBO J. 1992, 11, 559-567, which is incorporated by reference, can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of EuN1 labeled PT66 antibody (Perkim Elmer # AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10). The plate is gently agitated and after thirty minutes, the fluorescence of the resulting solution can be measured (for example using EnVision 2100 multilabel plate reader from Perkin Elmer).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(N)=O)ccc32)c2ccccc2)c1
InChIKey: FSZPIAXLCCQFCM-FCQUAONHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of GST-tagged MEK5 (unknown origin) expressed in baculovirus expression system incubated for 90 mins in presence of ATP by PKLight ATP Detection Reagent based analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 412.49, ALogP 3.78, HBA 4, HBD 3, PSA 87.46, QED 0.54
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl
InChIKey: RSLFQCNAOMQAIH-WJDWOHSUSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of recombinant human Ero1Lalpha C104A/C131A/C166A triple mutant (22 to 468 residues) expressed in Escherichia coli BL21(DE3)-RIL using human PDI as substrate measured after 30 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 460.8, ALogP 5.65, HBA 4, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
InChIKey: RGYQPQARIQKJKH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Binding affinity to human NOX1 assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.86, ALogP 3.4, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1
InChIKey: KSMZEXLVHXZPEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 407.45, ALogP 4.83, HBA 5, HBD 2, PSA 82.39, QED 0.48
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: LITXVDAFEYLWQE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 (unknown origin)
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.31, ALogP 4.51, HBA 5, HBD 1, PSA 72.99, QED 0.55
Compound (SMILES): CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BALLNEJQLSTPIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 1, PSA 95.71, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21
InChIKey: BGFHMYJZJZLMHW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Antagonist activity at AhR receptor in TCDD-stimulated mouse CD34-positive cell assessed as decrease in CYP1B1 mRNA expression
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.55, ALogP 5.65, HBA 7, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl.Cl
InChIKey: BWRRTAXZCKVRON-DGPOFWGLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: SPSNKQVUYDXOGY-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.87, ALogP 2.81, HBA 5, HBD 3, PSA 85.94, QED 0.63
Compound (SMILES): Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C
InChIKey: CHSDJDLAKKAWCI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of GST-tagged NUAK2 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.57, ALogP 4.16, HBA 8, HBD 2, PSA 91.21, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1
InChIKey: XVOKFRPKSAWELK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 4.51, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
InChIKey: PFMPOBVAYMTUOX-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 358.4, ALogP 0.11, HBA 7, HBD 3, PSA 119.47, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1
InChIKey: RFZQYGBLRIKROZ-PCLIKHOPSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.49, ALogP 3.38, HBA 8, HBD 1, PSA 79.94, QED 0.4
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
InChIKey: QECMENZMDBOLDR-AWEZNQCLSA-N
Target: Delta and Notch-like epidermal growth factor-related receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFT8
Assay: Inhibition of BET in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 458.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 399.91, ALogP 3.67, HBA 6, HBD 1, PSA 86.16, QED 0.73
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YAMSXCOVJUUMCT-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using (NH2-ARTK(me2)-QTARKSTGGKAPRKQKA-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by HRP-Coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (2 to 1322 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Oc1c(I)cc(I)c(O)c1I
InChIKey: XKFZYVWWXHCHIX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.8, ALogP 2.91, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: DOCINCLJNAXZQF-LBPRGKRZSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.41, ALogP 3.36, HBA 7, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIKey: XNMUICFMGGQSMZ-WIOPSUGQSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 538.53, ALogP 5.04, HBA 7, HBD 3, PSA 133.58, QED 0.27
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O
InChIKey: NIPUPOUEGOSAAO-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.26, ALogP 3.11, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1
InChIKey: BQNXBSYSQXSXPT-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human Piezo1 transfected in human HEK293T cells by FLIPR assay
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.28, ALogP 4.59, HBA 6, HBD 0, PSA 51.56, QED 0.64
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc([S+]([O-])c2nccs2)c([N+](=O)[O-])c1
InChIKey: YXHLPJQQPOMPGE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.8, HBA 6, HBD 0, PSA 99.4, QED 0.37
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1
InChIKey: XKZDWYDHEBCGCG-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Binding affinity to CM-5 sensor chip immobilized Cdc42 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 584.91, ALogP 4.2, HBA 7, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CLGWUCNXOBLWFM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 505, ALogP 3.83, HBA 9, HBD 3, PSA 117.71, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain incubated for 1 hrs in the presence of ATP by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
InChIKey: BTYSIDSTHDDAJW-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 incubated for 18 to 20 hrs by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 252.27, ALogP 1.84, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-OWJWWREXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SupT1 cells assessed as reduction in amyloid beta 40 after 16 hrs by chemiluminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to PCAF bromodomain (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CCCCCCCCCCC(O)C1C=CC2C(=O)N(c3ccccc3)C(=O)C2N1Nc1ccc([N+](=O)[O-])cc1
InChIKey: KVHGJAKTBPFFNV-UHFFFAOYSA-N
Target: Bifunctional polynucleotide phosphatase/kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T60
Assay: Inhibition of recombinant human PNKP assessed as reduction in PNKP 3'-phosphatase activity by measuring release of inorganic phosphate using 5'-TAMRA-tagged 20-mer oligonucleotide as substrate incubated for 30 mins by fluorescence quenching based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.66, ALogP 5.61, HBA 7, HBD 2, PSA 116.02, QED 0.11
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human SK-N-FI cells assessed as decrease in cell viability after 72 hrs in presence of ERK1 siRNA by Cell-titer Glo reagent assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Affinity Phenotypic Cellular interaction (Western Blot (inhibition of phosphorylation of MYPT1 (myosin phosphate-targeting subunit 1) at Ser445 in HEK293 cells)) EUB0000627a NUAK1
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: GJUFPAZNBPFNRI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.6, ALogP 1.81, HBA 8, HBD 0, PSA 111.68, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)/C(=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1
InChIKey: XONRRGIRSGNWFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor (unknown origin) expressed in CHO cells assessed as inhibition of S1P-induced increase in [Ca2+] level
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.28, ALogP 5.26, HBA 3, HBD 2, PSA 53.49, QED 0.44
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: JLVFQWFTNVMTEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nnn[nH]2)cc(C(F)(F)F)c1
InChIKey: MDKAFDIKYQMOMF-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BKca channel (unknown origin) by cell based method
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.25, ALogP 5.48, HBA 4, HBD 3, PSA 78.52, QED 0.32
Compound (SMILES): O=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23
InChIKey: XASCINRGTHLHGM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.42, ALogP 4.39, HBA 3, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
InChIKey: GOIFCXRIFSYPFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in Ltk cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 397.39, ALogP 3.04, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): O=C1C=Cc2cc(Br)ccc2C1=O
InChIKey: MXWZRRPNVLCHMY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 237.05, ALogP 2.23, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIKey: KWRYMZHCQIOOEB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.41, ALogP 4.28, HBA 6, HBD 2, PSA 92.27, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1
InChIKey: IAJOMYABKVAZCN-AATRIKPKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human Jurkat cells incubated for 3 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.29, ALogP 4.54, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1
InChIKey: DSMXVSGJIDFLKP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human ClpP expressed in Escherichia coli assessed as dissociation constant by ITC method
Measurement: Kd = 8413.5 nM (pChEMBL 5.079999923706055)
Descriptors: MW 454.75, ALogP 5.07, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): N#CSc1cc(SC#N)c(N)nc1N
InChIKey: ZXOBLNBVNROVLC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 223.29, ALogP 1.39, HBA 7, HBD 2, PSA 112.51, QED 0.57
Compound (SMILES): Cc1ccc(OCCSc2ncccn2)c(Br)c1
InChIKey: KWJRSHZSULRJHE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.23, ALogP 3.72, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in Sf9 cells using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1
InChIKey: TWPJJJZCYVFUOA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.33, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl
InChIKey: IAASQMCXDRISAV-CYBMUJFWSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Binding affinity to TLR3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.82, ALogP 4.12, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: JGQPZPLJOBHHBK-UFXYQILXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 80.53 nM (pChEMBL 7.090000152587891)
Descriptors: MW 841.39, ALogP 5.24, HBA 12, HBD 3, PSA 194.05, QED 0.1
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human HAP1 cells assessed as reduction in cell proliferation incubated for 72 hrs by CellTiter-Glo reagent based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): O=C(CO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: YCEGMJFMGANZIZ-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.35, ALogP 1.38, HBA 8, HBD 1, PSA 132.49, QED 0.25
Compound (SMILES): c1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: CDYAOTQTBFPDQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 225.3, ALogP 3.1, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIKey: ZOVLJEAXHUQADE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system musing FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.58, ALogP 2.51, HBA 8, HBD 3, PSA 128.95, QED 0.47
Compound (SMILES): COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
InChIKey: DXKGQCPIAPTPPB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.41, ALogP 3.88, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(NC(=O)C3CCN(Cc4ccccc4)CC3)sc1C2
InChIKey: CDJTVXPWJGTXSN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 449.58, ALogP 4.58, HBA 6, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)s3)n2)cc1
InChIKey: LQVDBLSYJRHXNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.55, ALogP 4.09, HBA 8, HBD 1, PSA 111.72, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C[C@@H](c2nc3ccc(C)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: OEZWJHVEIHQEOG-XIFFEERXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.73, ALogP 6.91, HBA 6, HBD 0, PSA 87.98, QED 0.16
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIKey: TWIWYHDFCRSDJD-SWLSCSKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NTRK1 in human KM12 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.31, ALogP 3.17, HBA 5, HBD 0, PSA 57.22, QED 0.72
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: CUDOUGZRQSIIQG-NFHHAOIFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 690.89, ALogP 3.44, HBA 7, HBD 4, PSA 152.94, QED 0.21