lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(O)c2)nc1N1CCOCC1
InChIKey: RMLRSFUCICBWQO-AFUMVMLFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.89, ALogP 3.66, HBA 8, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): Cl.N[C@H](Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-FYZOBXCZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Streptomyces antibioticus
UniProt: P07524
Assay: Competitive inhibition of Streptomyces antibioticus tyrosinase using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: KAGLXEKIFXHEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): CC[C@H](C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1
InChIKey: KYOIGHSNTIJBPW-PVCZSOGJSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells incubated with compound for 24 hrs followed by transferred into SHH-Light2 cells cellular incubated for 48 hrs by Renilla/Firefly luciferase reporter assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.52, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3cccc(C(F)(F)F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AGUYCCKOLIKFIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)nn1
InChIKey: QYZOKSXMSOLNQR-VTOAZQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 549.58, ALogP -3.38, HBA 15, HBD 7, PSA 224.92, QED 0.18
Compound (SMILES): CCOc1ccc(Cc2c(Cl)cccc2S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZLLOUMFUWPPHRL-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.95, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-MOAVAMIZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](C(N)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XDWBNVSRKJFXBF-YMHPHKFRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.24, HBA 11, HBD 4, PSA 187.64, QED 0.36
Compound (SMILES): CCc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: QCAUJRLYYQYFCH-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.47, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): NC[C@@H]1C[C@@H]1c1cc(F)ccc1OCC1CC1
InChIKey: PEJDRJDQIFVYTC-JQWIXIFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B (unknown origin)
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 235.3, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KBEPQKOWCMPZJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 573.08, ALogP 4.49, HBA 4, HBD 2, PSA 129.58, QED 0.27
Compound (SMILES): Fc1ccc(CC2CCN(CCCc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: CFMYSYWCRNURNJ-UHFFFAOYSA-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 assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.47, ALogP 4.59, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: NPCHLCRENQCWNN-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.36, HBA 7, HBD 2, PSA 95.92, QED 0.71
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1n[nH]c2ccccc12
InChIKey: FMIMXALAIBPPTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.46, ALogP 3.52, HBA 4, HBD 2, PSA 64.26, QED 0.59
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: XSZBUAMQMYUQSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.33, ALogP 3.23, HBA 9, HBD 2, PSA 155, QED 0.35
Compound (SMILES): Cn1cnc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: PIELNOLQJZOXMR-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 223.45 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.44, ALogP 3.17, HBA 8, HBD 3, PSA 110.75, QED 0.58
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NC(COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused human RORgammat LBD expressed in HEK293T cells assessed as luciferase activity incubated for 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(C34CC5CC(CC(C5)C3)C4)n2)CC1
InChIKey: AQRRNBAVEHEQPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-NMSP from D2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.6, ALogP 5.03, HBA 4, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PYNRTYJUAIYHTF-GZPFUUSSSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.64, ALogP 5.91, HBA 6, HBD 4, PSA 122.03, QED 0.29
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: JAAQEHMAOLJNIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 369.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(N3CCNC3=O)c2C)sc1C=O
InChIKey: ZJRJCWRBMHUFCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.41, ALogP 2.96, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@@H]1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1
InChIKey: PNEQDEPNUMZDMO-NRFANRHFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.57, ALogP 4.14, HBA 8, HBD 2, PSA 87.97, QED 0.35
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIKey: QJGILMHLEDGHMD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 419.85, ALogP 5.33, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: HVWTTXJDTWXPLV-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.84, ALogP 5.19, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): N#CN1CC2CCCC(Nc3ccc(C(F)(F)F)cc3)C2C1
InChIKey: MFPFLFVCQGAILH-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): CC(=O)c1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: SMVJCGSGGJQLCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.44, ALogP 4.26, HBA 6, HBD 1, PSA 104.98, QED 0.48
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCC(=O)NO)o2)cc1
InChIKey: SJVXQHLHSHMJCL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 48.27 nM (pChEMBL 7.320000171661377)
Descriptors: MW 331.37, ALogP 2.45, HBA 5, HBD 3, PSA 104.46, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: CBJMSKAWTXTEJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 562.56, ALogP 6.91, HBA 6, HBD 1, PSA 65.9, QED 0.32
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(C)cc34)C(=O)NC2=O)cc1
InChIKey: BSCOYFBDJNEPLA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCOC3)nc21
InChIKey: OVWDQSXHSFPYLZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.39, ALogP 2.05, HBA 9, HBD 3, PSA 115.8, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(Cl)nc21
InChIKey: HHNDILLYULJAKN-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.85, ALogP 3.1, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCn2cc(C(=O)O)nn2)c1
InChIKey: UIAZCLKUQJXKIH-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.51, ALogP 2.25, HBA 7, HBD 3, PSA 150, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(-c3ccc4nc5c(c(N6CC[C@H](N)C6)c4c3)CCCCC5)ccn2)cc1.Cl
InChIKey: KGXBYXUMAMZVCP-BQAIUKQQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 556.74, ALogP 5.1, HBA 7, HBD 2, PSA 104.45, QED 0.32
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C)n[nH]1
InChIKey: NHXVTGGWJAZMKU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 654.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 523.94, ALogP 4.93, HBA 8, HBD 4, PSA 125.44, QED 0.24
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: LGWZSUMBRCSBJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.34, ALogP 5.45, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(N2CCOCC2)n1
InChIKey: AYLVCUFENDVPDV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.53, ALogP 1.39, HBA 9, HBD 1, PSA 111.05, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(-c4ccccc4)cc3)c2)cc1
InChIKey: DTKSEMLROYEMQS-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 447.53, ALogP 6.36, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCCCC2)cc1
InChIKey: BFCSAMMEIRZRTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.53, ALogP 1.78, HBA 5, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC(F)(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: MCOFPSLIHQZOPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 691.64, ALogP 4.68, HBA 11, HBD 2, PSA 132.61, QED 0.16
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)C(=O)NC1=O
InChIKey: SURRMLUEHMRCOD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc2ccccc2c1
InChIKey: OTQZXBRMXDMSBJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.65, ALogP 3.52, HBA 9, HBD 3, PSA 155.39, QED 0.19
Compound (SMILES): Cc1nn2cc(C(=O)NCC3CC3)ccc2c1[C@H]1CCN(CC2(O)CCOCC2)C[C@@H]1C
InChIKey: GYFVLCNBSPHIJU-UWJYYQICSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 440.59, ALogP 2.75, HBA 6, HBD 2, PSA 79.1, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: SOXNNGFGYDFPDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 632.04, ALogP 7.49, HBA 8, HBD 2, PSA 107.07, QED 0.16
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
InChIKey: ZNPYRXUPOTYKKV-IXLFXIALSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal flag tagged human recombinant full length HDAC2 (1 to 488 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 455.6, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): COc1ccc(CCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1OC
InChIKey: KUPHSNGASWSZQV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.56, ALogP 3.89, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCCCC1Nc2c(N)nc3ccsc3c2N1Cc1ccccc1CN
InChIKey: STQZOQMFJBZXRI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.52, ALogP 4.29, HBA 6, HBD 3, PSA 80.2, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)n2)CC1
InChIKey: LAXLMJUUHGVERG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 492.57, ALogP 1.94, HBA 8, HBD 3, PSA 150.2, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(F)c(CO)c3)cc12
InChIKey: QXSDNFDJBVZWQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.41, ALogP 3.89, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccc(Cl)cc32)N1
InChIKey: RODVKHYTZDTILT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCOCC1
InChIKey: OCVZLYHIYOOTJW-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 625.73, ALogP 5.24, HBA 10, HBD 3, PSA 138.02, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(C)c1C(C)(O)C1CC1
InChIKey: XQYQMWAHQCHGAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd = 143000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 240.73, ALogP 3.27, HBA 2, HBD 1, PSA 29.46, QED 0.88
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1nnn2C
InChIKey: RFQRPIUQHQCPPY-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.4, ALogP 2.12, HBA 8, HBD 2, PSA 88.75, QED 0.51
Compound (SMILES): FC(F)Oc1cc(-n2cc(Cn3ccnc3)nn2)ccc1Cl
InChIKey: PMWPKMYJPGCYEL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.71, ALogP 2.77, HBA 6, HBD 0, PSA 57.76, QED 0.72
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1OCCO2
InChIKey: NWSFXJCITWVGMV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 36880 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.3, ALogP 2.46, HBA 6, HBD 2, PSA 99.78, QED 0.88
Compound (SMILES): C=CC(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: AAZQIXVGVZXCAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.46, ALogP 3.78, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1
InChIKey: DEFDUBOFWGUALT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 3993 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.81, ALogP 4.68, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CCCCc1nc2c(N)nc3cc(-c4ccccc4)sc3c2n1Cc1ccc(CN)cc1
InChIKey: DSOYJHLLRNACQC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.6, ALogP 5.74, HBA 6, HBD 2, PSA 82.75, QED 0.34
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C1)c1nnc(C)n1-2
InChIKey: JFSVSFBLGUFRRC-JEFWXSHNSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 793.39, ALogP 5.73, HBA 10, HBD 2, PSA 141.89, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCOc2cc(=O)oc3cc(-c4ccc(F)nc4)ccc23)CC1
InChIKey: PBUJREUYSLXZKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.6, ALogP 5.36, HBA 6, HBD 0, PSA 58.81, QED 0.17
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)n1
InChIKey: OUMGKZLINBKZDS-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 633.12, ALogP 5.25, HBA 7, HBD 1, PSA 90.9, QED 0.33
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(Cl)cccc1Cl
InChIKey: SKDXYXBHGDBTEJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.12, ALogP 3.11, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: HXOTVSDBXJSUKD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 566.65, ALogP 4.47, HBA 8, HBD 2, PSA 91.85, QED 0.48
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: KNSMOAXIFSMQRE-KMVLGAPJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 499.6, ALogP 5, HBA 4, HBD 3, PSA 77.59, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-DKXGLPMMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): O=C(NCCc1nc(-c2ccccc2)no1)c1ccc(F)cc1
InChIKey: TUSXYADEXVKWRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 2.85, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCC3COc4ccccc4O3)cc2O1
InChIKey: MLAWMUUFBMETJT-LDCVWXEPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 413.47, ALogP 2.6, HBA 7, HBD 2, PSA 86.25, QED 0.72
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DKARGDVMLSXZPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 658.47, ALogP 6.53, HBA 8, HBD 1, PSA 111.05, QED 0.2
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(Cl)c1
InChIKey: BMKONAGAIXPXOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 386.77, ALogP 3.1, HBA 7, HBD 2, PSA 111.86, QED 0.56
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: AQBZHJBCKSTPQK-WXTAPIANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.58, ALogP 4.47, HBA 5, HBD 3, PSA 69.75, QED 0.32
Compound (SMILES): Nc1nc2ccn(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: GYXFZJYSMQZQEL-AWEZNQCLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.42, ALogP 0.43, HBA 8, HBD 5, PSA 189.63, QED 0.3
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)cc3)cc2/C1=C/c1ccc[nH]1
InChIKey: MKZYONWSQJFPIG-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): COCCn1cc(C(=O)NCc2ccco2)c2c(Cl)cccc21
InChIKey: KRZSGWRPICQNGG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @ 1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @ 10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.79, ALogP 3.46, HBA 4, HBD 1, PSA 56.4, QED 0.75
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: COIQELXBZKJTQE-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1443.07
Compound (SMILES): CSc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: GOCJLDLIABMNMI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.95, ALogP 5.68, HBA 6, HBD 0, PSA 48.01, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1N1CCOCC1
InChIKey: LSXYODLNROZEOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.61, ALogP 5.87, HBA 7, HBD 2, PSA 92.52, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: VSGASNJBCSBYHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 503.56, ALogP 8.14, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: KBBWQAVHMLMHLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 903.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 565.42, ALogP 4.38, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): COCCNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: IDCLYTLADAHRHB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.66, ALogP 3.67, HBA 8, HBD 1, PSA 73.03, QED 0.52
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZJQUYMSJJCOQDR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.68, ALogP 3.12, HBA 8, HBD 1, PSA 84.11, QED 0.56
Compound (SMILES): C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@H]1O
InChIKey: WLIVEALPSYDFKF-QXATTWAWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 390.48, ALogP 4.18, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): O=C1NC(NC2CCC(F)(F)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NNPWUWSWEGWPMQ-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(OCC3CC3)ccc21
InChIKey: PQNLWJPUCGHNDA-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.4, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nncs1)c1nnc(C)n1-2
InChIKey: AXQYYKHQHMDBFK-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.01, ALogP 4.68, HBA 9, HBD 1, PSA 97.95, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: HHURQRDILARETA-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 3426.92
Compound (SMILES): COCC(C)Nc1ccc(NS(=O)(=O)N(C)C)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: YQVOHKBYIBRJBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.5, ALogP 1.76, HBA 8, HBD 4, PSA 137.16, QED 0.41