lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-DMMRXEJWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: VHMIRYAXVGPXMO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 843.36, ALogP 6.74, HBA 12, HBD 5, PSA 212.13, QED 0.05
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1ccc([N+](=O)[O-])cc1OC
InChIKey: WCIUEFVSJCGKLV-JNBFQFDTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 541.64, ALogP 5.76, HBA 8, HBD 0, PSA 106.36, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2C)c1
InChIKey: TUROENOKNBFMBG-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.63, ALogP 4.69, HBA 5, HBD 3, PSA 119.11, QED 0.39
Compound (SMILES): Cc1c(N2CCN(Cc3ccnc(C(F)(F)F)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: RRBZMWAGEWKRHO-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 664.63, ALogP 4.96, HBA 8, HBD 1, PSA 89.39, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: XVCGQRXYIIPDEZ-BKVPJCJYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 4365.07
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IDFUICSHNDRSCT-URURHIFTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2354.7
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: GJDQHLDSDYMTEK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 109.04 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.57, ALogP 2.75, HBA 10, HBD 0, PSA 96.41, QED 0.23
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1.Cl.Cl.Cl
InChIKey: NWSOPMSWLVMDDV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): COc1cc(-c2ncc[nH]2)cc(OC)c1O
InChIKey: XHGWTOYGGLTFOZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 220.23, ALogP 1.8, HBA 4, HBD 2, PSA 67.37, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: HINYPDYZQGLBKD-XOTJHHADSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1872.13
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OCc4ccccn4)c3[nH]c2=O)ccc1C#N
InChIKey: ARZTYPQTGCGOHE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-n2cccn2)ccc1F
InChIKey: AICYUBWQQSZYQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.37, ALogP 1.63, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2csc3ccccc23)C2=C(CCCC2=O)N1
InChIKey: BGRZUHOAWVKGNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.56, ALogP 5.82, HBA 4, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CC(C)(CN)Nc1nc(-c2cn[nH]c2)nc2cnccc12
InChIKey: KTRVKZXQBVEQBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 283.34, ALogP 1.56, HBA 6, HBD 3, PSA 105.4, QED 0.67
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2n1
InChIKey: NZDLXEGMGVMQKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.27, ALogP 3.11, HBA 6, HBD 0, PSA 80.28, QED 0.72
Compound (SMILES): COc1cccc(/C=N/NC(=O)COc2ccc(Cl)cc2C)c1
InChIKey: YGKZOLZHIZHROR-VXLYETTFSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.79, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn[nH]c13)c1ccccc1O2
InChIKey: OXJLFUFFFCPXHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 434.5, ALogP 3.81, HBA 5, HBD 2, PSA 96.55, QED 0.65
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: MPXIMVUZZUPAJS-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 692.41, ALogP -2.2, HBA 20, HBD 7, PSA 329.65, QED 0.09
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc2ccccc2c1
InChIKey: NOVNGEGJMQBCME-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 471.46, ALogP 5.88, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc2ccccc2c1O
InChIKey: HEWVJDMTPGTVHP-ZRDIBKRKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 290.32, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccc(C#N)cc2)C1
InChIKey: ZSZHFVBJHDAIQK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.42, ALogP 2.29, HBA 5, HBD 2, PSA 68.52, QED 0.85
Compound (SMILES): C#CCSc1nc(Sc2nncs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: INLDMUFKKIRZDH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 413.55 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.56, ALogP 3.77, HBA 11, HBD 0, PSA 103.04, QED 0.21
Compound (SMILES): COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(-c4ccco4)c3)C2=O)cn1
InChIKey: RAARGXQVFWAGNR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.4, ALogP 3.33, HBA 6, HBD 1, PSA 97.03, QED 0.67
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIKey: PAGOKHJLPJSOGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.56, ALogP 5.64, HBA 6, HBD 1, PSA 85.95, QED 0.41
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: AKJWVOIRNRIEEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.53, ALogP 5.28, HBA 7, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC
InChIKey: VDAIMBDEXHXGBW-MNDPQUGUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.54, ALogP 1.99, HBA 8, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: HJGWWGIMWQCTBI-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 by Patch clamp assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.32, ALogP 3.22, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: YRDCNEMHYLERHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.7, ALogP 3.84, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): CC[C@H]1[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N1C(=O)c1ccc(C(C)(C)C)c(OC)c1
InChIKey: CHJSUYHKYCZEOX-AOUJKTHWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.59, ALogP 4.75, HBA 4, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(O)C(F)(F)F)nc12
InChIKey: AKKCYZKIAPTKHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 488.54, ALogP 5.17, HBA 7, HBD 3, PSA 99.61, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
InChIKey: PJGLLJHUBRGNEG-KDDSMZEWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1145 nM (pChEMBL 9.9399995803833)
Descriptors: MW 849, ALogP 6.52, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: QQXWNIAQCDPFCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.43, ALogP 0.79, HBA 10, HBD 5, PSA 204.55, QED 0.34
Compound (SMILES): Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2ccc(Cl)cc2n1.O=C(O)C(F)(F)F
InChIKey: PAXUTOKYMVEINR-CACIRBSMSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.93, ALogP 4.31, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: UXTXSJBQPGSGMT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): N#CN1CC[C@H](CC(=O)Nc2cc(-c3ccc(Cl)cc3)no2)C1
InChIKey: HNMUEYDSOZNGRA-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): COc1ccc2cc(C(=O)NC(C)C)cnc2c1
InChIKey: YIVORMHUZOBRRU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 244.29, ALogP 2.38, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cn1c(=O)n(CCCCO)c(=O)c2c(Cc3ccccc3)c(Oc3cccc(OC(F)(F)F)c3)ccc21
InChIKey: FXXTUOLFQJUUEC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 514.5, ALogP 4.75, HBA 7, HBD 1, PSA 82.69, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LINIUVXGYMPIRD-XIHTUIPDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2584.96
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN2Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C1CCCCC1
InChIKey: LXIXLAOMFBGFKV-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed as reduction in thallium fluorescent signal incubated for 15 mins followed by LOX addition measured after 15 mins by FluxOR green dye based fluorescence analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 506.51, ALogP 6.36, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)C)C4)c1
InChIKey: SGEDKVGYMLOFQQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.58, ALogP 3.65, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): Cc1ccc(N2C[C@@]3(C)NCC[C@H]3c3cc(C)ccc32)cc1
InChIKey: QXRFTZSLKJIIFB-AZUAARDMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 292.43, ALogP 4.29, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1cccc(C(N)=O)c1
InChIKey: YHZJYBKWXXASIG-SANMLTNESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP-1alpha from CCR1 in human THP-1 cells after 12 h by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 486.01, ALogP 3.48, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIKey: UWWNACHRAHSQSE-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.3, ALogP 2.48, HBA 6, HBD 1, PSA 91.39, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OPYWSUCGICPHCF-TWWNOFACSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2591
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AZBNKKQVHDCMKS-NZYWHTRASA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2501.97
Compound (SMILES): c1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: BWRROXOGMZVQDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 264.33, ALogP 3.7, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCCC3)cc2)cc1
InChIKey: XYOGJCLXOKQTNI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 80250 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.53, ALogP 5.06, HBA 4, HBD 1, PSA 72.47, QED 0.71
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: JNTZCBIITZNVPZ-PEKKUUPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.73, ALogP 6.76, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1
InChIKey: ONVWOXXFKHGWTI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.39, ALogP 3.28, HBA 4, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F
InChIKey: NWQXFERAWWYCKP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 4.24, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): Cc1cc(OC2CCN(C3CCC3)CC2)ccc1NC(=O)CN1CCCCC1.Cl.Cl
InChIKey: SLSIBCFEDLJEKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 385.55, ALogP 3.82, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCc4cccnc43)c2)ncn1
InChIKey: XIMDPWQOJOWUDT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 2.33, HBA 6, HBD 1, PSA 94.23, QED 0.78
Compound (SMILES): O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12
InChIKey: NTDHYMSVCBGQJF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) transfected in HEK293 cells assessed as reduction in A23187-induced cAMP accumulation preincubated for 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.95, ALogP 4.27, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HMGXKWTWVIZNFE-MVBRWQFUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 2855.47
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIKey: ODOKPTUWMSGFKA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.57, ALogP 4.05, HBA 6, HBD 2, PSA 104.97, QED 0.28
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4cc(Br)c[nH]4)o3)c12
InChIKey: DIUDONROVOIHIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): CC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: NTHJEEADORLUPC-NPIURYIMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 assessed as reduction in enzyme activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.4, ALogP 3.17, HBA 5, HBD 1, PSA 83.91, QED 0.52
Compound (SMILES): c1cc(C2=NCCN2)cc(-c2noc(-c3cccs3)n2)c1
InChIKey: STWBGRSXIAHZNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.36, ALogP 2.81, HBA 6, HBD 1, PSA 63.31, QED 0.81
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: VYUXTFBVDSGWAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C(=O)NC)c3ccccc23)c2ccccc21
InChIKey: WKFSYVXWVHKJGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.51, ALogP 5.58, HBA 3, HBD 1, PSA 51.1, QED 0.33
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSLCICIBHQVJMP-YDPTYEFTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 756.91, ALogP 0.99, HBA 7, HBD 10, PSA 248.53, QED 0.04
Compound (SMILES): CCc1nc(Nc2ccc(CCCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: KNVNEIXIAYZSMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.87, ALogP 4.42, HBA 5, HBD 2, PSA 70.93, QED 0.65
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)n2c1
InChIKey: SLNLHYXQLPBJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.37, ALogP 1.66, HBA 8, HBD 1, PSA 113.89, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1CC(=O)O
InChIKey: FLQDGVQEVOWTIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.27, ALogP 5.33, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: DDBNBTKKZUHYCE-YARXIAHKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1815.07
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccn3)ccc12
InChIKey: ILDDBLFPDUNJSB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.35, ALogP 3.01, HBA 5, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
InChIKey: NRASQWAHCMHZAP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.89, ALogP 4.65, HBA 6, HBD 2, PSA 100.03, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MIUOPNQMDOEJFY-JGFRHBHISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1497.73
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc(F)ccc3O)ccnc2c1O
InChIKey: POMHFYCFTZTHOG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.3, ALogP 3.41, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CN(C)CCC(C)(C)Nc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: GRPMEXOJKIUSID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 393.42, ALogP 3.58, HBA 6, HBD 2, PSA 82.62, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
InChIKey: CJIOSPRHOPVRKJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.72, ALogP 7.59, HBA 5, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(OC(F)(F)F)c(F)c3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: VSYULMBPKAEEJV-ACVCQEAVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 620.6, ALogP 4.72, HBA 8, HBD 2, PSA 123.04, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1Cc1csc(N2CCCCC2)n1
InChIKey: VRPYBVIJDWPDNR-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.53, ALogP 4.24, HBA 6, HBD 2, PSA 87.46, QED 0.62
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: VRSBISSEYLZZBN-ZYVWNYNNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 599.19, ALogP 5.24, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: OHJJKXHOBAUFHK-YWGIGJDSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 4828 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1553.79
Compound (SMILES): CCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1
InChIKey: IAYKBJFWLAKGMR-HUUCEWRRSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human recombinant G4A cPLA2 using arachidonyl-1-14C PAPC , PAPC and PIP2 incubated for 30 mins by HPLC-MS analysis based radioactivity-based group specific mixed micelle assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 246.35, ALogP 3.74, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O
InChIKey: ZCSYPAUGQLBQSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 618.52, ALogP 5.71, HBA 8, HBD 1, PSA 102.49, QED 0.21
Compound (SMILES): COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: OVDBDNFZYMESOZ-JLHYYAGUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.43, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): Cl.Cl.N#Cc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: DPBJTNQRSJPVJA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.52, ALogP 4.5, HBA 4, HBD 0, PSA 39.5, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: QMILKASSWHCTOF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.51, ALogP 5.07, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIKey: VMQKAMYVUXRLCJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 309.76, ALogP 3.67, HBA 3, HBD 2, PSA 68.68, QED 0.78
Compound (SMILES): CCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: CLKVQOVJYMOUKD-OOSCYNTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.69, ALogP 4.31, HBA 4, HBD 2, PSA 86.87, QED 0.4
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: BGYPCZJVFXRYQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.56, ALogP 4.73, HBA 5, HBD 0, PSA 87.47, QED 0.55