lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2sc3cc(OS(N)(=O)=O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: VMIIEGLGCRYZHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 631.75, ALogP 3.83, HBA 10, HBD 2, PSA 168.32, QED 0.23
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)no2)c1=O
InChIKey: INTGHOCPAVEIFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): COc1cccc(CC2NC(=O)[C@H](Cc3ccccc3)NC2=O)c1I
InChIKey: CBPCKBLFPYPVCV-MLCCFXAWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.28, ALogP 2.07, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: YRHANNPLVBOPRL-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: IHNLOAINBLZPTI-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at S1292 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 342.36, ALogP 4.16, HBA 5, HBD 1, PSA 87.73, QED 0.6
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccn1)c1nnc(C)n1-2
InChIKey: IQSNRFQUNLCFPX-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.02, ALogP 4.9, HBA 7, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1
InChIKey: DAWLRKYDSIQUEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc3c2CCC3)cc1
InChIKey: MRWXKUFBADADDP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: MKQUQQKSWSJZFY-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 2.55, HBA 10, HBD 4, PSA 132.37, QED 0.32
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2c-3ccc(O)c2O)-c2cc(O)c(O)cc21
InChIKey: JXUQHCAPTKLAIQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged human recombinant CK1delta (1 to 294 residues) expressed in Escherichia coli incubated for 60 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 < 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): O=C(Nc1cccc(-n2cc(CN3CCN(CCO)CC3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: HVJJVFGMNLSTHA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 442.47, ALogP 1.91, HBA 7, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(OC)cc(OC)c2)c(C(F)(F)F)c1
InChIKey: QYDNPMPQJBLJAY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.35, ALogP 4.97, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)Nc2ccccc2)cc1.[I-]
InChIKey: GMHKAKYVYDLMSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 341.48, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1.Cl.Cl
InChIKey: ZKHCWVBBBKRPFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 291.35, ALogP 2.54, HBA 3, HBD 2, PSA 64.93, QED 0.89
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCC)CC1
InChIKey: KVOZGEJRFWGHFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.04, ALogP 6.26, HBA 5, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccnc(C)c3)nn2)nc1
InChIKey: ZDNSEOYRLXQGFM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 282.31, ALogP 1.65, HBA 7, HBD 0, PSA 78.61, QED 0.72
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIKey: HXJZOQIIPSJTIK-LOSJGSFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 416.54, ALogP 4.74, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCC(NCCc4ccccc4)CC3)c2)o1
InChIKey: SNNQPXKBHJFXTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 97.8, QED 0.57
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cnc1C(=O)NC1CC1
InChIKey: WWJJXHPSYKGLJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.5, ALogP 2.01, HBA 8, HBD 1, PSA 90.22, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1)c1ccnc2ccccc12
InChIKey: FWGBSERBTNODSZ-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 511.59, ALogP 5.15, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1
InChIKey: DJOPDQNHJUNVIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 716.28 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccccc4)n3n2)CC1
InChIKey: IOMVZMIXBDMKIE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.69, ALogP 4.61, HBA 8, HBD 3, PSA 117.65, QED 0.32
Compound (SMILES): Cl.Cl.Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3)cc2)cc1
InChIKey: UFARUDAPUKLDQM-PPLJNSMQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.47, HBA 5, HBD 4, PSA 105.48, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: ZRKHCJOUTWUZAT-WFGJKAKNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 (unknown origin)
Measurement: Kd <= 1000 nM (pChEMBL 6)
Descriptors: MW 421.46, ALogP 2.97, HBA 9, HBD 2, PSA 123.92, QED 0.53
Compound (SMILES): c1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: UTXSOICYDAGUJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.51, ALogP 3.84, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1
InChIKey: KVDDBBDCWPLOFR-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 511.42, ALogP 4.45, HBA 7, HBD 2, PSA 111.76, QED 0.51
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: KQZYQOJQXJGZMI-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 573.41, ALogP 4.63, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(C3CC3)n2)cc1OC(F)(F)F
InChIKey: UZBGEWLDZRCMQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 435.45, ALogP 3.27, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HECOJMYJBUNGJH-ORYMTKCHSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 552.58, ALogP 5.9, HBA 7, HBD 1, PSA 100.52, QED 0.21
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FLOSXWIUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): C[C@H]1C[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-WEJIIORJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): S=C([S-])NCc1cccnc1.[K+]
InChIKey: KWTULDOELMWBGF-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 184.29, ALogP 1.39, HBA 2, HBD 2, PSA 24.92, QED 0.54
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N(C)C)CC2)n1
InChIKey: JXCSRHVITGYTRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 606.72, ALogP 2.83, HBA 11, HBD 0, PSA 92.09, QED 0.37
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: POAJIKPTLPGVEZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.51, ALogP 5.52, HBA 4, HBD 0, PSA 34.59, QED 0.48
Compound (SMILES): O=c1cc(CCOc2ccc(Cl)c3ccccc23)cc[nH]1
InChIKey: POVAERVRWSTMRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2cccc(F)c2)CC1
InChIKey: UYPLISCDIQJPNG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)cc1Cl
InChIKey: PMCATQTXBPQRSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55490 from CB2 receptor (unknown origin) expressed in CHO-K1 cells by radioligand displacement analysis
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCOCC3)sc2c1
InChIKey: GZHFJUUKPRLBLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8122 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.57, ALogP 1.23, HBA 8, HBD 2, PSA 114.62, QED 0.69
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
InChIKey: TWNGRTQKVQJZOW-XMURTRJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal GST tagged human recombinant full length HDAC6 (1 to 1215 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 512.65, ALogP 3.53, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): O=C(CCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: LCJIBHGXYARNKJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 in human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 650.47, ALogP 4.63, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: BNHVXCXHEFVYFX-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.3, ALogP 6.14, HBA 3, HBD 1, PSA 63.33, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: RTHQRUSCMJZYFT-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 825.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 433.56, ALogP 3.71, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): O=S(=O)(Oc1ccccc1Br)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: TVVULURNZJENJS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 103.24 nM (pChEMBL 6.989999771118164)
Descriptors: MW 565.45, ALogP 5.2, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC1)C2
InChIKey: PLVJFQLTLNVOKN-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.6, ALogP 3.07, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CCCc1ccccc1
InChIKey: IYVVHRDFGKXWKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.33, ALogP 3.52, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NC5CCC5)ncn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: FWOOHCKJEYAWAX-QPXQOZNCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.43, HBA 13, HBD 5, PSA 191.15, QED 0.24
Compound (SMILES): COc1cc(F)ccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PGHIFKDWJWSHAZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human cloned muscarinic M3 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](NC(=O)[C@@H]5CCCN5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: FRLGWRYFNSFURN-VUQOTYAVSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) overexpressing human KBV cells mediated efflux assessed as cisplatin IC50 using cisplatin as substrate at 5 uM
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 572.88, ALogP 5.59, HBA 5, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: IUCGEAQWFIADEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 2720.1 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.41, ALogP 4.22, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CCC(=O)O
InChIKey: VFDFZWVNAVIIKM-XGCWNURASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current by plate-based planar patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.58, ALogP 4.75, HBA 4, HBD 3, PSA 77.59, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(OC4CC5(CC5)C4)C3)n2)sn1
InChIKey: YHBWHSCISDHNCC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.52, ALogP 3.73, HBA 8, HBD 1, PSA 86.96, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QBCHCTFSFPYSDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.71, HBA 3, HBD 3, PSA 73.47, QED 0.62
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(F)c(F)cc32)N1
InChIKey: OGKBEAWRQCINLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-BFC as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.15, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): Nc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: XHIORJNUVOCYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 214.27, ALogP 1.52, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(C2)CS(=O)(=O)C3)c(F)c1
InChIKey: SPZKSWFQDFPDCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.45, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccc(F)cc3)cc12
InChIKey: QPPQPUFOJKYDOE-OWOJBTEDSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 266.28, ALogP 3.23, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET in human NCI-H1993 cells incubated for 4 hrs measured by HTRF assay
Measurement: EC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: MMKKPJNWIWBWEH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 281.27, ALogP 1.71, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SGHYHYGWMPQFFB-QMCAAQAGSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR preincubated for 5 mins followed by dihydrofolic acid addition and measured for 10 mins by absorbance based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.07, ALogP 2.83, HBA 12, HBD 2, PSA 151.38, QED 0.26
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)NCc1ccccc1
InChIKey: OUMZLWWILNNBSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 96.47 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CCCCCOc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WLFXSWINOQOCKD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.5, ALogP 4.95, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-QGZVFWFLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3079 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): CC1(C)CCC[C@](O)(C(F)(F)F)[C@H]1Cc1ccc(F)cc1
InChIKey: XAUSPLMRLISGMX-DZGCQCFKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 304.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCF)cc2)nc2ccccc12
InChIKey: GZRSWAKQCMDQFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.29, ALogP 2.94, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3)c2)cc1
InChIKey: NSYLJLQFXCJXGO-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: RWUAJNWQCLQAAA-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
InChIKey: KBRXYMSMHKLIGI-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 48 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.87, ALogP 3.32, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: YNEIEJWJOCHOPA-SERUURIWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of FKBP51 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 837.43, ALogP 7.59, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): CC(C)c1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: JYOKBBBDRJDUQF-KESTWPANSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.67, ALogP 4.06, HBA 8, HBD 3, PSA 117.65, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3cnn(CCC#N)c3)n2)cn1
InChIKey: WRNMFQOZYLNHJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 294.32, ALogP 1.73, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): Cc1ccnc(N2CCN(CCCc3nc4ccccc4s3)CC2)c1
InChIKey: AKCNULBSNJJBDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: DAWAAQFAHQWLHI-UWLLIWRMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 693.53, ALogP 0.93, HBA 18, HBD 5, PSA 242.94, QED 0.14
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: KNOCCCXGASNIAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 502.52, ALogP 3.21, HBA 8, HBD 1, PSA 86.56, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: KURULBHGVNUVDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.46, ALogP 3.7, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CCNc1cc(OC)cc(Nc2c(CC)cccc2CC)n1
InChIKey: HXCZOBRFYFWWRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.42, ALogP 4.39, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): COC(=O)C(Cc1ccccc1I)NC(=O)CNCc1ccccc1
InChIKey: SCPZDAKUIALHIW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 2.28, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
InChIKey: UGZNXSURHKQFRG-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 692.72, ALogP 4.78, HBA 6, HBD 3, PSA 147.56, QED 0.26
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: OWLGGBFBABAIKO-CIAFOILYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.92, ALogP 4.72, HBA 5, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: DCYHJVFMNYSPNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: DLUWIXMSKRANKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from Sprague-Dawley rat 5-HT2A receptor assessed as inhibition constant measured after 60 mins by competitive binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 574.73, ALogP 4.8, HBA 6, HBD 0, PSA 73.82, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N2
InChIKey: GVTTZTKTKKEACY-YWVZDCFWSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2155.61
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(Cl)c2)nc1N1CCOCC1
InChIKey: ILIPBBZWUOMRBX-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 453.33, ALogP 4.6, HBA 7, HBD 1, PSA 86.43, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: KKUXJTUFYBZINZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 522.59, ALogP 2.96, HBA 8, HBD 3, PSA 150.46, QED 0.31
Compound (SMILES): O=C1NC(Nc2cccc(C(F)(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMHZZMGEDQCWKL-NSIKDUERSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 388.37, ALogP 4.25, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(Nc1cncnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: XXMGSHMQWUIKJY-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: HQDFXFHDLLSKRX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.4, ALogP 4.37, HBA 9, HBD 4, PSA 120.77, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccnc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: USKRIRBSNVMSTN-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP 0.07, HBA 11, HBD 4, PSA 166.23, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1C
InChIKey: LCPKKJDSNXRZST-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.85, ALogP 4.3, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): Cc1cc(N2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: RDLNVKUHZYMSDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 681.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): C[C@H]1CN(C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: HYZMVIWTOQSXRR-YLKGYVPLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN in HEK293 cells using NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1062.29
Compound (SMILES): CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: GDVKGBPZPBSGKD-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 2.32, HBA 6, HBD 3, PSA 100.8, QED 0.38