lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCC(N)=O)cc32)c1C
InChIKey: IQUHNNUWFFXNMM-RGEXLXHISA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.57, ALogP 2.61, HBA 4, HBD 4, PSA 120.32, QED 0.42
Compound (SMILES): Cn1cc(-c2nn(C3CC3)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cn1
InChIKey: ABPFUKPFLLVSJT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.5, ALogP 4.17, HBA 9, HBD 2, PSA 102.91, QED 0.45
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(N3CC(C)(OC)C3)C(=O)N4)ncnc21
InChIKey: GFTNPBJDAYSSNL-SANMLTNESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.56, ALogP 3.17, HBA 9, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: OQDKZJYHCUFKRI-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCC4CCOCC4)cc2C3)oc(N2CCOCC2)c1
InChIKey: PMYCWEPWKKPBMO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.61, ALogP 5, HBA 7, HBD 0, PSA 61.14, QED 0.39
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(OC)c2)cc1
InChIKey: QWYNYEMJGNQUMA-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.66, ALogP 6.42, HBA 4, HBD 1, PSA 59, QED 0.33
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1
InChIKey: WFACESJCRDGXRJ-OAHLLOKOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.93, ALogP 5.75, HBA 5, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): CC(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C(F)(F)F
InChIKey: ORYGDQFQGQUFQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 357.34, ALogP 4.92, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc6ccccc6n5C)cc4)oc23)CC1
InChIKey: JPLLQSBSTHWUIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 511.6, ALogP 5.63, HBA 8, HBD 2, PSA 91.73, QED 0.32
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)c1
InChIKey: YIEUCLWKZPZZLL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 606.61, ALogP 4.45, HBA 6, HBD 4, PSA 128.45, QED 0.2
Compound (SMILES): C[C@@H]1CCCN1CCCCCOc1ccc2occc(=O)c2c1
InChIKey: REIKVXYFWUBBHP-OAHLLOKOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.41, ALogP 3.83, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CC(=O)c1c(C)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2oc1=O
InChIKey: QNFBTXLSIOCFSM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.38, ALogP 3.9, HBA 7, HBD 1, PSA 97.98, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: NYKRABWRKHHINK-WKVCDGSWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.46, ALogP 3.68, HBA 6, HBD 4, PSA 114.26, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(OC(F)F)cc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: VIXODOIGMUPKBC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.33, ALogP 4.17, HBA 4, HBD 4, PSA 103.45, QED 0.52
Compound (SMILES): C[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: OJCCNWLOIVOTIV-NPMXOYFQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.51, ALogP 3.4, HBA 6, HBD 4, PSA 106.17, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1cn(CCCCCCC(=O)NO)c2ccc(-c3c(C)noc3C)cc12
InChIKey: KGCIJJJGHXASJS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.59, ALogP 6.27, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@@H](O)[C@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-SZBUVCHWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): CCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: NHLFNYUFUYOOKX-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.87, ALogP 4.29, HBA 5, HBD 0, PSA 47.78, QED 0.62
Compound (SMILES): CCC(=O)N(CCc1ccccc1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: NKRJQZFDJWXCRC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 378.56, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
InChIKey: BDJXHHMHODULKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 528.31, ALogP 6.46, HBA 4, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(C(N)=O)c(NC(=O)C(C)(C)O)s2)cc1
InChIKey: DNKIVLHKDMKSIA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in human HEK293 cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.46, ALogP 1.4, HBA 7, HBD 3, PSA 135.79, QED 0.67
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12
InChIKey: JLKZMKUYTALXRB-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.58, ALogP 3.79, HBA 5, HBD 2, PSA 79.36, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cccc(-c2ccccc2)c1
InChIKey: XJBBZNUNZRBXFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 7591 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.49, ALogP 5.34, HBA 6, HBD 4, PSA 100.2, QED 0.34
Compound (SMILES): CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: YPXDXMIOEOUODQ-LEUUJVKFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.63, ALogP 1.88, HBA 10, HBD 1, PSA 146.11, QED 0.3
Compound (SMILES): C=CC(=O)N1CCN(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: CWBMWTYSPAYUDZ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 393.49, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4C)cc23)c1F
InChIKey: DOPVMALEEQHEHP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.5, ALogP 4.59, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): CC(C)[C@@H]1N(S(=O)(=O)C(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(C(=O)N(C)C)c(Cl)c3)c1)c1ccccc12
InChIKey: JSOVILRYKGQEGO-NYDCQLBNSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.18, ALogP 6.09, HBA 4, HBD 0, PSA 78, QED 0.35
Compound (SMILES): COC(=O)c1cccc2c1NC1(C[C@H]3O[C@]1(C)n1c4ccccc4c4c5c(c6c7ccccc7n3c6c41)C(=O)NC5)C(=O)O2
InChIKey: AIEABDRHBPJIOS-LZZYYUTMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 584.59, ALogP 5.31, HBA 9, HBD 2, PSA 112.82, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: UPLIKEOLZDGENI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.48, ALogP 2.87, HBA 5, HBD 3, PSA 96.84, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)cc2)c1
InChIKey: FURDMJUQRNNUHH-VAVYLYDRSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.445 nM (pChEMBL 9.350000381469727)
Descriptors: MW 470.57, ALogP 5.42, HBA 4, HBD 2, PSA 78.87, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)CC1
InChIKey: DPMRJPMKHJGTMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): C#CCNC(=O)/C=C/c1c[nH]c2ccc(OC)cc12
InChIKey: XQWAYIDPXUATOJ-QPJJXVBHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 1.94, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIKey: VFEVVTZADBQJIT-VVEOGCPPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1213.1 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.98, ALogP 4.74, HBA 9, HBD 2, PSA 158.4, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: QGTKIIILYWEZDX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 560.53, ALogP 7.61, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIKey: KJOGTHYNDRIEQN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.49, ALogP 4.32, HBA 5, HBD 4, PSA 128.87, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)COc1cc(C(F)F)ccc12
InChIKey: GIBXJIHWLGMCBW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.84, ALogP 4.17, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): COc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: AGBKRFXLWIHJQH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SJUDJCZXJXPNPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(CN4CCC(O)CC4)c3)ccc2cn1)c1ccc(F)cc1
InChIKey: CRJGWDLFMOEVLK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.52, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCNCC4)cc(=O)oc3c2)n1
InChIKey: WTYJTOIPHWBWPT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 3664 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.48, ALogP 3.41, HBA 8, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3=O)n2nc(C3CC3)nc12
InChIKey: BBWOFZWEQZLMPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 319.36, ALogP 3.41, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: DKIOTQWXLYOBOF-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C#N)cc1
InChIKey: CFVNEAXFEGZPHX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.49, ALogP 3.49, HBA 6, HBD 0, PSA 104.54, QED 0.52
Compound (SMILES): Cc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: HRIZHYKGLQFGRL-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 327.38, ALogP 2.52, HBA 5, HBD 2, PSA 86.55, QED 0.88
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c(C)c1
InChIKey: LXZGSJQRZHHQBT-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): C=CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: NKNVDNYKAWGIGX-JVDNRXPZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.56, ALogP 4.53, HBA 3, HBD 4, PSA 103.09, QED 0.3
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: HZIUBNNWTVBYFM-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.46, ALogP 2.1, HBA 6, HBD 3, PSA 77.99, QED 0.42
Compound (SMILES): COc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HUQAZAVIOXCLDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 by chemiluminescent enzyme method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.56, ALogP 3.81, HBA 8, HBD 0, PSA 100.49, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OC(C)c1ccccc1
InChIKey: XJSAETZQYBFQPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 2.86, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(S(C)(=O)=O)c21
InChIKey: ITYACPQAKMYNCX-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.49, ALogP 3.22, HBA 7, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2)=N/NC(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: ZQOUOWORCOQRLC-KNUXPBIZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 441.49, ALogP 4.15, HBA 6, HBD 1, PSA 85.83, QED 0.34
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIKey: NYTOXBARTRHDCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.28
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1
InChIKey: KKTKDZDDFZSWTB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.58, ALogP 5.25, HBA 3, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IWPGMZNQGQRLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): CN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccc(Cl)c(Cl)c1
InChIKey: IIBYSWUVRGIPEC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in cell count incubated for 24 hrs by DAPI staining based assay
Measurement: IC50 = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 509.43, ALogP 2.84, HBA 6, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): O/N=C(/CC1CCCCC1)Nc1ccc(F)c(Br)c1
InChIKey: YOOSJHOQIJFCTF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.21, ALogP 4.76, HBA 2, HBD 2, PSA 44.62, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(S(C)(=O)=O)Cc3cc(Cl)ccc32)CC1
InChIKey: FQXCQBASDSCXSX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.98, ALogP 3.13, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1OC
InChIKey: YQKZZMRZIVDLDV-QGZVFWFLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3o2)c1
InChIKey: LYJYILNJZPLLDQ-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.43, ALogP 4.75, HBA 4, HBD 1, PSA 72.56, QED 0.71
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIKey: AHIHSUTZHZEZJO-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.86, ALogP 3.84, HBA 8, HBD 2, PSA 125.18, QED 0.42
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3cccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: DGSLYKNWKLRQGK-DJOICOCKSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of human His-tagged SENP2 (364 to 589 residues) expressed in Escherichia coli (DE3) cells using DUB-Glo as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 663.74, ALogP 9.07, HBA 9, HBD 3, PSA 184.2, QED 0.06
Compound (SMILES): O=[N+]([O-])CC(c1ccc(C(F)(F)F)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IVEQPGIPMMMGSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2F)n1
InChIKey: KFLPDBUTRRNPCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.4, ALogP 2.95, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)cc1
InChIKey: LCZSMZNMZPBQFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenate using arachidonoyl-ethanolamide and anandamide [ethanolamine-1-3H] as substrate pre-incubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIKey: WMCHACNVSFKECE-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.91, ALogP 4.65, HBA 6, HBD 1, PSA 105.09, QED 0.53
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: LSLYAELUWUSNGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.48, ALogP 5.51, HBA 8, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): COc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]nisoxetine from recombinant human Dopamine transporter after 120 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): O=C(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: PTRPYXPJAKIGAI-BHCDIJIXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.82, ALogP 0.06, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: HDHGCOGSOREMSK-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.78, ALogP 3.63, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): [O-][S+](c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)C(F)F
InChIKey: SPKNPIWZWPDFPY-MEXMBDRSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.44, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: SNGZGWPAPQEPNM-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 711.58, ALogP 9.14, HBA 4, HBD 2, PSA 91.76, QED 0.19
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@@H]2O[C@@H](Sc3cccc(OCc4ccccc4)c3)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: WXFKLWZYLCTNSD-AGNBHXSSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) mediated [3H]-estrone sulfate uptake expressed in human HepG2 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1388.87
Compound (SMILES): CC[C@@H](c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIKey: HTUBTEAYSCSTIY-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.51, ALogP 4.41, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): CCCn1nc(C(=O)N2CCCCC2)c2c1CCN(CCc1cccc(C(F)(F)F)c1)C2
InChIKey: DESXATNWSLYJRA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 4.54, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCC[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: GWXQYLLBILOVKW-SDHOMARFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.55, ALogP 5.55, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCC3)nn2)cc1
InChIKey: UPYJEIZESSMVDR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 394.5, ALogP 3.85, HBA 5, HBD 1, PSA 75.19, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3cnccn3)CC2)cc1
InChIKey: NPKVQHQXWXOCJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.54, ALogP 4.13, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: HPQZTEVMVAVGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length recombinant human MAPK8 using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC[C@H](O)CO)[C@@H](O)[C@H]1O
InChIKey: GBUSYIRRSOOARF-BCEWXMHASA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 354.32, ALogP -3.5, HBA 11, HBD 6, PSA 188.87, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3c2ccc(O)cc2)n(C)c1=O
InChIKey: JIQSWTJUHBHICU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.32, ALogP 0.29, HBA 8, HBD 1, PSA 85.29, QED 0.7
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4nnc(CC(C)C)o4)C3)c(N)c12
InChIKey: UYWTUNWPZXNWKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.91, ALogP 2.44, HBA 9, HBD 2, PSA 123.06, QED 0.64
Compound (SMILES): COC[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: UVZQMAUOFCDPAQ-JTQLQIEISA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28 antibody-induced IL2 level pre-incubated for 1 hrs before stimulation with PMA//anti-CD28 antibody by MSD assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.3, ALogP 3.41, HBA 9, HBD 2, PSA 124.15, QED 0.45
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(Br)c(C=O)nc32)ncc1C#N
InChIKey: MJFNOJIJYDCXJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.29, ALogP 2.93, HBA 7, HBD 1, PSA 117.44, QED 0.52
Compound (SMILES): Nc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12
InChIKey: ZCZXHBMPYFPNQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 398.46, ALogP 3.14, HBA 4, HBD 2, PSA 65.36, QED 0.65
Compound (SMILES): O=c1cc(CO)oc(C(Nc2nc3ccccc3[nH]2)c2ccccc2)c1O
InChIKey: KKPSGKXPROYGCQ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 363.37, ALogP 2.92, HBA 6, HBD 4, PSA 111.38, QED 0.43
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@@]1(O)CF
InChIKey: LWJSFVCONTZMIO-KKJNKLJWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 487.48, ALogP 3.23, HBA 7, HBD 4, PSA 134.25, QED 0.43
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3cccs3)cc(Nc3ccc(F)cc3)c12
InChIKey: NZBKITMQALVGQE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.45, ALogP 6.29, HBA 3, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3)oc12
InChIKey: LMALGKIXBMWJKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(Br)cc1
InChIKey: IHUNZLYUFXYPJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.17, ALogP 2.37, HBA 6, HBD 1, PSA 86.69, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: SUUJNJFIRDSZMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.4, ALogP 3.86, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nc(C(C)(C)C)n4ccnc(N)c34)ccc2c1
InChIKey: SORJWXKYZACWJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.46, ALogP 4.83, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: MVPVHNJVJGZWCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.63, ALogP 5.15, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)c1
InChIKey: OLKYBURENKRDKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 392.42, ALogP 3.68, HBA 7, HBD 4, PSA 109.43, QED 0.52
Compound (SMILES): CN(C)CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: DKWJYEWXFRVCPM-FSXPKSEBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.94, ALogP 0.93, HBA 11, HBD 5, PSA 175.32, QED 0.23
Compound (SMILES): Cc1c(CN(C)C)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: FNPXECADGODAPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.49, ALogP 2.07, HBA 9, HBD 2, PSA 113.16, QED 0.59