lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)N(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: DRLAACVYBTVMCL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 585.81, ALogP 6.9, HBA 6, HBD 1, PSA 92.09, QED 0.12
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnnc5ccccc45)c3)cc2C(F)(F)F)CC1
InChIKey: DHIYIKWBVFNUEU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.62, ALogP 5.6, HBA 6, HBD 2, PSA 90.46, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: PUTWZGYIKZEVGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.47, ALogP 4.74, HBA 5, HBD 3, PSA 104.7, QED 0.37
Compound (SMILES): O=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1cnc(Cl)c(OC(F)F)c1
InChIKey: FINYJBKNQPFHGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.84, ALogP 3.25, HBA 5, HBD 1, PSA 80.76, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: PSNOHNLMFVXQBG-UNXHKMKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1527.8
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2[N+](=O)[O-])c2ccccc2O1
InChIKey: QSVFEBWIBYFSSM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: JBCIJLXIWSNPNN-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4, HBA 4, HBD 2, PSA 79.37, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCc3ccccc3)ncc2Cl)c1
InChIKey: HIEHSHUIEFQXBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.81, ALogP 5.55, HBA 4, HBD 2, PSA 49.84, QED 0.58
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3ccc(F)cc3)cccc12
InChIKey: COTNVOBELXDQOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.38, ALogP 3.04, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): Cc1[nH]nc(C(C)(C)C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: PWFMJDRIPGNPIB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.49, ALogP 2.04, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2[nH]c(=O)n3Cc2ccccc2)C1
InChIKey: TYRLLXHKVIAXEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 480.61, ALogP 3.99, HBA 6, HBD 2, PSA 88.59, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN)cc(C(=O)O)cc3s2)c(Cl)c1Cl.Cl
InChIKey: YEWXMACHMKWXAT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 429.29, ALogP 3.53, HBA 6, HBD 4, PSA 130.33, QED 0.47
Compound (SMILES): Nc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1C(F)(F)F
InChIKey: JAKCZARPBQVUAP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.39, ALogP 5.26, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): CSc1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1
InChIKey: AUETXHWBTMVYGV-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)O)cc1COc1ccc(Cl)cc1Cl
InChIKey: NSRIRQQWKATBHW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 327.16, ALogP 4.28, HBA 3, HBD 1, PSA 55.76, QED 0.89
Compound (SMILES): O=C1Cc2cccc(c2)OC/C=C/COc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: CSVGQKAATSWCOC-ONEGZZNKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.68, ALogP 4.58, HBA 9, HBD 2, PSA 128.22, QED 0.29
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)nc1-2
InChIKey: GAJJLMXPIZQXNG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 388.23, ALogP 4.52, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: RWDCJKPJKMBFCI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.66, ALogP 6.31, HBA 5, HBD 0, PSA 53.74, QED 0.28
Compound (SMILES): c1ccc(CNCC[C@H]2CCC[C@@H](c3ccccc3)O2)cc1
InChIKey: KCBHKHSZASKQOF-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 295.43, ALogP 4.48, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: QHLWNCNFYOUHJB-ZIAGYGMSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.39, ALogP 2.95, HBA 7, HBD 3, PSA 106.75, QED 0.72
Compound (SMILES): CC(C)c1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: GQEQGXDUSFHPJO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.84, ALogP 5.74, HBA 4, HBD 2, PSA 49.84, QED 0.62
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(CN)ccc21
InChIKey: UVULRHITNGOBAO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus fusion protein
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.5, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.7
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: XJLTYSMZWKGVQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 4.25, HBA 4, HBD 2, PSA 65.46, QED 0.54
Compound (SMILES): C[C@H](Oc1ccc(C(N)=O)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: RMXRSLCBJGXWEG-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.36, ALogP 2.12, HBA 6, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): COc1ncc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cn1
InChIKey: ZIBBLKHTBPOEES-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 361.41, ALogP 2.26, HBA 6, HBD 1, PSA 94.23, QED 0.75
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JOYFHRIJFQWBRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.56, ALogP 4.56, HBA 9, HBD 1, PSA 113.04, QED 0.32
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCN(C)CC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: YKCSJZHMYAXTKO-ADNGQAMHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 540.79, ALogP 5.68, HBA 6, HBD 3, PSA 76.4, QED 0.28
Compound (SMILES): O=C1C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: NZEFWUJRQDTEGU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 14290 nM (pChEMBL 4.840000152587891)
Descriptors: MW 462.39, ALogP 6.33, HBA 2, HBD 0, PSA 32.67, QED 0.42
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCC2
InChIKey: LJGFHYBXHRQPEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 263.14, ALogP 3.07, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)cc3)c2C)no1
InChIKey: GROSLFWKUCPUQW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.39, ALogP 4.72, HBA 3, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC[C@H](N)C4)coc3cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XFTHBAGADCWUPX-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 475.51, ALogP 6.58, HBA 4, HBD 1, PSA 66.19, QED 0.36
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1-c1ccccc1
InChIKey: CYONLIUBSZRNKW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 464.6, ALogP 3.5, HBA 6, HBD 5, PSA 111.2, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccc(F)cc4)n3)c1)CC2
InChIKey: ZXUKLUWGZSWYAT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 541.63, ALogP 5.14, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): COc1ccc(Sc2ccc(S(=O)(=O)N(C)C(C)C)cc2C(=O)N[C@@H](CC(N)=O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: XBWGFMNXTKZHDW-XMMPIXPASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells co-expressing V2 receptor assessed as induction of beta-arrestin 2 recruitment preincubated for 20 mins followed by beta2 receptor agonist and measured after 6 hrs by Bright-Glo reagent based chemiluminescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 611.83, ALogP 5.39, HBA 6, HBD 2, PSA 118.8, QED 0.28
Compound (SMILES): O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc([N+](=O)[O-])ccc32)cc1
InChIKey: URGPYVZYECTZCO-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.29, ALogP 2.99, HBA 5, HBD 2, PSA 122.67, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VVNODFNJOACYSH-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.6, ALogP 5.71, HBA 5, HBD 3, PSA 104.92, QED 0.23
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@@H]21)c1ccc(Cl)cc1
InChIKey: RLHNDTLEKOCIPV-PZJWPPBQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(c1ncc(CN[C@H]2CC[C@H](O)CC2)s1)N1CCc2c(-c3ccc4ocnc4c3)cccc21
InChIKey: SIDSQYAOOKLYRM-IYARVYRRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.59, ALogP 4.55, HBA 7, HBD 2, PSA 91.49, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: CIAHIOJXVURLFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 16.26 nM (pChEMBL 7.789999961853027)
Descriptors: MW 313.78, ALogP 4.81, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccncc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: JIBASMNNZGWUOQ-XXIQNXCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 581.76, ALogP 4.75, HBA 6, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC1COCCO1)C23
InChIKey: MRLICIJPQNBCBZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.55, ALogP 2.51, HBA 9, HBD 1, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: UNSUWAXGWVJBJU-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.54, ALogP 3.77, HBA 7, HBD 1, PSA 94.31, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1
InChIKey: LZXQSGOKGXBVLB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 16.24 nM (pChEMBL 7.789999961853027)
Descriptors: MW 425.44, ALogP 6.69, HBA 4, HBD 2, PSA 58.04, QED 0.34
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]cc(Cl)c4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: IMJBJHNFFBDGFG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.93, ALogP 3.88, HBA 5, HBD 2, PSA 78.84, QED 0.5
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)N[C@@H](C)C(=O)OC)c2)c1=O
InChIKey: FEEHDADFYNAYHE-FXAWDEMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.55, ALogP 0.3, HBA 9, HBD 2, PSA 128.66, QED 0.43
Compound (SMILES): Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2
InChIKey: GWJSMHIRACYGDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 507.38
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCP(=O)(O)[C@](CCCCN)(C(=O)O)C2)cn1
InChIKey: AVHRAGMQIMFUSI-QFIPXVFZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.47, ALogP 2.8, HBA 6, HBD 3, PSA 125.98, QED 0.4
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cncnc1
InChIKey: ANQAXPUCEZTCJK-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.39, ALogP 2.46, HBA 5, HBD 2, PSA 90.13, QED 0.85
Compound (SMILES): Nc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12
InChIKey: IQDBKFTVYYBTJD-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.47, ALogP 3.2, HBA 8, HBD 3, PSA 127.4, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: IGLZBEIIOSXZTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.13, ALogP 3.09, HBA 3, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=CO
InChIKey: XZDNJJFDMNJYIF-YLAFAASESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 29.77 nM (pChEMBL 7.53000020980835)
Descriptors: MW 360.84, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: NCGACFFDZQWULK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.33, ALogP 4.13, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2CCN3C(=O)c2ccco2)c(=O)[nH]1
InChIKey: NFIZHJCMQOUXBF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 238.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 566.66, ALogP 4.22, HBA 6, HBD 2, PSA 107.88, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: YSRDJVNBEXMSPZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.09, ALogP 5.8, HBA 5, HBD 3, PSA 81.9, QED 0.28
Compound (SMILES): COCCOc1cc2ncnc(Sc3cncn3C)c2cc1OCCOC
InChIKey: KLGBHYLFRSOUIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.46, ALogP 2.56, HBA 9, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3n2)c1)N1CCNCC1
InChIKey: FIWLUICYUWSTEB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.47, ALogP 3.62, HBA 6, HBD 2, PSA 83.04, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1
InChIKey: OSHWRYVCOZUYMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 195.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.41, ALogP 3.49, HBA 4, HBD 0, PSA 57.93, QED 0.81
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC1CC1
InChIKey: ZDTLUSJQUDGZFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.36, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3cc(Cl)ccc32)cc1
InChIKey: YMZHMVXNMWFADQ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.56
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(Cl)cc4)n3)cc12
InChIKey: DOSAHNFHSIRGMJ-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 75.61 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.85, ALogP 4.13, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: GOLYFIWBHHZOKV-BHYGNILZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.52, ALogP 2.05, HBA 9, HBD 1, PSA 110.95, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: RVBFVGWHHSZDII-JVCDURNESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 620.69, ALogP 5.85, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: IWQUZABOEIFVHC-MTATWXBHSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 313.36, ALogP 1.64, HBA 6, HBD 2, PSA 80.84, QED 0.9
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccc(C#N)cc3)nn1)C(=O)C2
InChIKey: JBOGEGUEZMLWAE-YWZLYKJASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Flourescence polarization assay
Measurement: IC50 = 21.77 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.44, ALogP 3.07, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: YKILUTGCNNQKON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CN1CCN(Nc2cccc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: SVWVXBQDFIMNCL-URXFXBBRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.61, ALogP 2.68, HBA 6, HBD 2, PSA 46.67, QED 0.78
Compound (SMILES): CO[C@H]1CCC[C@@H](Nc2nc(N[C@H]3CC[C@H](OC)CC3)ncc2C(N)=O)C1
InChIKey: NFCNCYVBQYWBKK-TUVASFSCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.49, ALogP 2.31, HBA 7, HBD 3, PSA 111.39, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1
InChIKey: OOJPQMRHKVONBX-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.58, ALogP 4.08, HBA 4, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(Cc3ccc(F)cn3)nn12
InChIKey: ZMVMIKHRMKEKHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.41, ALogP 2.99, HBA 7, HBD 2, PSA 114.85, QED 0.45
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: ADGFHEHZSHHTKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.42, ALogP 5.35, HBA 3, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(N)nc23)c1
InChIKey: PKSUPIFBGFCPFS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 320.4, ALogP 2.31, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCC(=O)O
InChIKey: XOSYBYBDHVTALE-JRHGDCSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.53, ALogP 6.1, HBA 3, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)NOC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: OMAAEZQFBBJKIK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 572.77, ALogP 6.52, HBA 7, HBD 1, PSA 98.08, QED 0.1
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CNc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1
InChIKey: WXBODPLSYAHBAQ-KRWDZBQOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 534.64, ALogP 5.17, HBA 8, HBD 3, PSA 110.81, QED 0.26
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(-c3cccc(OCC4CC4)c3)c2)c1
InChIKey: XIZJQDDYNRWWCZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.44, ALogP 5.09, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: IGCDBSKJTCWWPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.55, ALogP 0.73, HBA 10, HBD 1, PSA 132.36, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)C(C)C)cc1
InChIKey: KJFAPLDHEYISTJ-CVYRVCFDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 568.69, ALogP 3.61, HBA 7, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(CO)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: INYCDXKCJJEBEE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 617.22, ALogP 6.24, HBA 7, HBD 2, PSA 87.46, QED 0.24
Compound (SMILES): c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccoc4)cc3)cc2)co1
InChIKey: QLCHGDXZIUOABP-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.56, ALogP 6.71, HBA 6, HBD 1, PSA 73.32, QED 0.28
Compound (SMILES): CCc1cc(COc2ccc(Cl)c(Cl)c2Cl)nc(C(=O)O)c1
InChIKey: REGGUDSPLJFFDM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 360.62, ALogP 4.88, HBA 3, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): COC(=O)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C
InChIKey: CAAQQLAZKZBPMH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.55, ALogP 3.81, HBA 8, HBD 0, PSA 100.38, QED 0.54
Compound (SMILES): O=C(NCc1cnco1)Nc1ccc2nc(-c3ccccc3)nn2c1
InChIKey: KOJSEEQACFUHKS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.34, ALogP 2.71, HBA 6, HBD 2, PSA 97.35, QED 0.6
Compound (SMILES): C[C@@H]1CCC(=O)NCCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)n2cc(nn2)CO[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
InChIKey: YCVWBFGQDHJGIX-XULNRHOGSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 872.29, ALogP 9.04, HBA 8, HBD 4, PSA 138.6, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: UULVZEKDGLNMRS-QOONWRCPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1627.92
Compound (SMILES): O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: ZJHSIHHJVRODRN-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.5, ALogP 2.27, HBA 5, HBD 1, PSA 95.08, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: ZRGYJABBWONWRL-XJRQOWSYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to human IL-17A assessed as dissociation constant in PBS-T measured after 60 mins by Biolayer interferometry
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1520.84
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC[Se]CC1
InChIKey: VLGINRULKJGCAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.87
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)c1
InChIKey: VICAQGVISLDXME-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 448.57, ALogP 5.77, HBA 6, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCCO)c2ccccc2c1=O
InChIKey: NQJHCUOBIRIISX-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 617.6, ALogP 5.88, HBA 9, HBD 2, PSA 114.93, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: KEWPYADBMKCEPF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.73, ALogP 2.4, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(=O)O
InChIKey: IKYARSKDJJAPDW-LBPRGKRZSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 301.8, ALogP 2.66, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)C(F)(F)F
InChIKey: JNMIFBYVUUFRPR-NVMNQCDNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 306.21, ALogP 2.29, HBA 5, HBD 1, PSA 67.76, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)c[n+]([O-])c1
InChIKey: WMFACUQHPBZUMK-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.49, ALogP 4.14, HBA 4, HBD 1, PSA 68.51, QED 0.44
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccnc5ccccc45)CC[C@]3(C)CC[C@]12C
InChIKey: UDHHUPCVTBAWJA-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 634.82, ALogP 8.34, HBA 6, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): O=C(NCCCP(=O)(O)O)c1ccc2c(C(F)(F)F)c(O[C@H]3CC[C@@H](C(F)(F)F)CC3)ccc2c1
InChIKey: KVLHGHHMSGQREN-IYBDPMFKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.4, ALogP 5.66, HBA 3, HBD 3, PSA 95.86, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)c1
InChIKey: ZZKHTYXAJNRVRB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.54, ALogP 5.71, HBA 4, HBD 2, PSA 60.99, QED 0.43
Compound (SMILES): CC(C)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: BXTRKESTWQEDCV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.46, ALogP 5.11, HBA 3, HBD 1, PSA 46.17, QED 0.8