lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: CMFODIWZQCHZNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 378.48, ALogP 3.28, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CN(C)CCn1ccc(Nc2cc(Nc3cccc(-n4cnnc4)c3)nc3c(C#N)cnn23)n1
InChIKey: QSWVJUVPHAQOCD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 454.5, ALogP 2.43, HBA 12, HBD 2, PSA 129.81, QED 0.36
Compound (SMILES): CC#Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: XNJATRNNTCTAEP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 461.5, ALogP 3.21, HBA 9, HBD 2, PSA 124.74, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc(N(C)C)cc4)cc4ccccc4c2-3)cc1
InChIKey: ZDZKXOOVOFEOOT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.63, ALogP 9, HBA 5, HBD 1, PSA 62.24, QED 0.21
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: GVEYCTQROBIZHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.61, ALogP 4.94, HBA 9, HBD 5, PSA 146.09, QED 0.1
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(c2ccccc2)CC1
InChIKey: ABCIDWREYIENMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.6, ALogP 4.31, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccccc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: LBENLJZMGJPHFE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1242.32
Compound (SMILES): COc1cc2c(cc1OC)C(=Cc1ncc[nH]1)C(=O)N2
InChIKey: LFHCGCAJCDJPBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.28, ALogP 1.92, HBA 4, HBD 2, PSA 76.24, QED 0.84
Compound (SMILES): CCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LDZSLMIWNRAWHO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 380.45, ALogP 1.98, HBA 7, HBD 2, PSA 89.64, QED 0.54
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccc(F)cc3)cc2/C1=C/c1ccc[nH]1
InChIKey: CAFGNKLTOVVRON-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.33, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C#N)c1nc(C(F)(F)F)ccc21
InChIKey: KBRRHUIQKHYRCE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.29, ALogP 2.56, HBA 7, HBD 0, PSA 89.39, QED 0.51
Compound (SMILES): N#Cc1c[nH]c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: STJZNQQPJWEBCZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 253.22, ALogP 2.39, HBA 4, HBD 2, PSA 102.91, QED 0.73
Compound (SMILES): Cc1ccc(CNC[C@@H]2CCO2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: YZOCGUCOBQCCGW-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 3.27, HBA 6, HBD 2, PSA 77.41, QED 0.64
Compound (SMILES): COC(=O)c1ccnc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: RDLPDECQPBBQGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 33.07 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.36, ALogP 1.49, HBA 10, HBD 2, PSA 151.05, QED 0.48
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XWPIESWYFSAYJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.45, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.69
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCO
InChIKey: VCTIQOXOGZKCDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 262.74 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.47, ALogP 3.97, HBA 5, HBD 2, PSA 67.79, QED 0.35
Compound (SMILES): O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1Cc1ccc2c(c1)OCO2
InChIKey: GSYRBSCMFVDHQG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.38, ALogP 3.1, HBA 6, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(F)c3Br)C2)nc2ccccc21
InChIKey: GAXYSSCBCNBEIU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 2729.8 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.24, ALogP 4, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(C#N)cc3)ncc21
InChIKey: PPHBKYUPBOKHRT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): CC(C)Oc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: HMRFMWHPWBLOLT-ACAGNQJTSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.3, ALogP 2.69, HBA 3, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OAZFUAMESPQUPP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 3.4, HBA 5, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VLNQLNLAPLFCLS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.52, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc(C(O)c4ccccc4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FBNJXYDAEBRKMU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 525.63, ALogP 6.65, HBA 7, HBD 3, PSA 108.48, QED 0.2
Compound (SMILES): Oc1cccc(-c2cccc(Nc3cccc4onc(O)c34)c2)c1
InChIKey: LXTYALBNYZHYPC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.33, ALogP 4.65, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](N)CC(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: UVFSSLMBUUASHD-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.51, ALogP 2.48, HBA 7, HBD 3, PSA 126.88, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(C)cc4)sc3n2)cc1OC
InChIKey: MRRWOVZBGQVFTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5873 nM (pChEMBL 5.230000019073486)
Descriptors: MW 540.64, ALogP 6.79, HBA 8, HBD 1, PSA 92.9, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(N3CCC[C@H](O)C3)nc3c(C(C)C)cnn23)cc1
InChIKey: JFKPCBJEJGPBFI-SFHVURJKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.52, ALogP 2.78, HBA 8, HBD 3, PSA 107.68, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(F)ccc2n1S(=O)(=O)c1cccc2ccccc12
InChIKey: QRGDUNKKUXMWQA-DOGDJYSSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 736.93, ALogP 7.61, HBA 7, HBD 0, PSA 92.58, QED 0.16
Compound (SMILES): O=P1(O)Oc2c(-c3ccc4occc4c3)cc3ccccc3c2-c2c(c(-c3ccc4occc4c3)cc3ccccc23)O1
InChIKey: IMSPHQLADKTFJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 580.53, ALogP 10.36, HBA 5, HBD 1, PSA 82.04, QED 0.2
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NC(C)c3ccccc3)c(C)c1C2=O
InChIKey: KMNIREGYRCDGKE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 419.58 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 102.41, QED 0.6
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2)cc1OC
InChIKey: VJARLVDIFQHTGT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.43, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NCCCCCF)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: MNZKAQQEVOZMJP-WXUXXXNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 36.67 nM (pChEMBL 7.440000057220459)
Descriptors: MW 633.21, ALogP 7.13, HBA 7, HBD 2, PSA 103.17, QED 0.19
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: IESJCLOLQUIDJP-IAFBCQBWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 453.47, ALogP 2.64, HBA 8, HBD 1, PSA 99.75, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(O[C@@H]3CCCNC3)nc3c(C(C)C)cnn23)cc1
InChIKey: DFGYFXJMFRWQGT-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 103.99 nM (pChEMBL 6.980000019073486)
Descriptors: MW 423.52, ALogP 2.95, HBA 8, HBD 3, PSA 105.47, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3CCCCC3)CC2)c2ccccc12
InChIKey: XIMSDLRTENJSRZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 481.6, ALogP 4.22, HBA 8, HBD 1, PSA 93.17, QED 0.47
Compound (SMILES): CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LMLKHEZNTKQZHU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.43, ALogP 1.59, HBA 7, HBD 2, PSA 89.64, QED 0.56
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCC3CCCC3)nc3ccncc32)cc1
InChIKey: UMHVTCAHWQAPTI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 26770 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.6, ALogP 4.53, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(c2ccccn2)CC1
InChIKey: SAICJDIQJHAVSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.58, ALogP 3.7, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FPHJYEBBWCJPGH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 467.55, ALogP 6.75, HBA 6, HBD 2, PSA 88.25, QED 0.28
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(CF)(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: UZMGYPMSBWYDHD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 467.5, ALogP 3.04, HBA 8, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): CC(C)CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: WUJXEVNLOWFQMB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.35, ALogP 3.91, HBA 5, HBD 1, PSA 92.05, QED 0.77
Compound (SMILES): CNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(OC)c3)cc2)c2ccccc2n1
InChIKey: ZXNLZNZDWFLLFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 442.48, ALogP 4.39, HBA 6, HBD 4, PSA 117.27, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)c(C)c1
InChIKey: VHEDXODWNHMDGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 691.25, ALogP 9.99, HBA 7, HBD 2, PSA 77.53, QED 0.1
Compound (SMILES): CC(=O)Nc1ccccc1C#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: CIQSSTPTJNYLSQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.52, ALogP 4.19, HBA 5, HBD 2, PSA 79.48, QED 0.44
Compound (SMILES): O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)NCCc1ccc2c(c1)OCO2
InChIKey: PEICCGWQHGLSMY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 463.52, ALogP 3.98, HBA 8, HBD 1, PSA 95.71, QED 0.37
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: BBQVZHIHIVJRIC-OAQYLSRUSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.55, ALogP 3.95, HBA 6, HBD 1, PSA 88.24, QED 0.51
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)COc4cccnc4)cc3)cc2)n1
InChIKey: KRQSJWTXUQGYKQ-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 36.95 nM (pChEMBL 7.429999828338623)
Descriptors: MW 552.64, ALogP 5.71, HBA 8, HBD 2, PSA 118.57, QED 0.26
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCOCCOCCOCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccccc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: RMVAHOBNRUWCRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1066.11
Compound (SMILES): Cc1cc(CN2CCN(c3ncccc3C(F)(F)F)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ZQWHYWFBRNNNKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): O=C(CN1CCN([C@H]2CC[C@@H](c3ccccc3)CC2)CC1)c1ccco1
InChIKey: WHGXRYRGQYWFRP-BGYRXZFFSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.48, ALogP 3.81, HBA 4, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): COc1ccc(Sc2nc3ccccc3n2C)cc1
InChIKey: ACGGESAUQROBED-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 270.36, ALogP 3.73, HBA 4, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): Fc1ccc(Nc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: VZSQQJDGFVKQSY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells assessed as activation of p-ERK1/2 incubated for 30 mins by immunoblot analysis
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.8, ALogP 5.65, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-XLOOZMJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: ARRKBFHDLUZYPT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 281.27, ALogP 2.89, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C12CC(C(F)(F)F)(C1)C2
InChIKey: KWCSVQBICAYRDN-FYDQNBHISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 586.61, ALogP 2.07, HBA 5, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JFNBFRMAGUCXKH-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 382.46, ALogP 3.81, HBA 4, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): CCNCCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: QVGRDQWSAGXADZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.55, ALogP 2.55, HBA 11, HBD 3, PSA 124.02, QED 0.31
Compound (SMILES): C1=CC2C=C3c4cc5c(cc4OCC[N+]3=CC2S1)OCO5.[Cl-]
InChIKey: NPXVFEXQCWAZIE-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 300.36, ALogP 2.49, HBA 4, HBD 0, PSA 30.7, QED 0.69
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3OCc3ccccc3)ncc21
InChIKey: JSVHJEFAVGZRIV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)N3CCN(C)CC3)cc1C2=O
InChIKey: HJNUSIUBHVIGBO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 70.74 nM (pChEMBL 7.150000095367432)
Descriptors: MW 345.38, ALogP 1.21, HBA 7, HBD 0, PSA 83.72, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cn(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)oc12
InChIKey: CXUDYUAPKWNMAJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): O=C(NCCO)c1cc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)ccc1F
InChIKey: RGQDLVOLZNBHQI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.4, ALogP 4.3, HBA 4, HBD 3, PSA 74.25, QED 0.49
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: RWKFYKCJBOOYSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 23.13 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.49, ALogP 4.12, HBA 8, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): Cc1cc(-n2cc(CN3C[C@H](CO)N[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: RSBLZQHQMSKBPM-XXBNENTESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.52, ALogP 1.93, HBA 9, HBD 2, PSA 116.3, QED 0.56
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H](N)CC(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: UVFSSLMBUUASHD-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.51, ALogP 2.48, HBA 7, HBD 3, PSA 126.88, QED 0.42
Compound (SMILES): O=c1c2ccc(-c3ccoc3)cc2ccn1CCc1ccccc1
InChIKey: BVBCICFIFVKVCO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.37, ALogP 4.5, HBA 3, HBD 0, PSA 35.14, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C1CCCNC1
InChIKey: HAJYZPNSWHOIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)o1
InChIKey: OPNGZOOWTSOGFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 47360 nM (pChEMBL 4.329999923706055)
Descriptors: MW 470.54, ALogP 6.31, HBA 3, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: UEGBSIBSFWYCQS-LLVKDONJSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 300.31, ALogP 1.86, HBA 4, HBD 2, PSA 88.52, QED 0.85
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccc(C(F)(F)F)cc4)c3n1)CN(C)CC2
InChIKey: MMNIBNZOBGUTPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NC(=S)[C@@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: AWQJPZQNQQBSPB-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.6, ALogP 4.34, HBA 8, HBD 2, PSA 94.02, QED 0.43
Compound (SMILES): O=C(Nc1cn2cc(-c3cnc4c(c3)N(C(=O)OC3CCOCC3)CC4)ccc2n1)C1CC1
InChIKey: WSAWIHZNHHASBP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 447.5, ALogP 3.42, HBA 7, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): Cn1ccn(C)c1=[Se]
InChIKey: PQKUSNASLKWMDE-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 175.09
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(-c3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: AHYHQMHWJOORRK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.46, ALogP 6.89, HBA 8, HBD 2, PSA 103.19, QED 0.19
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccncn1)c1ccc(-c2ccc(O[C@@H](C)C(F)(F)F)nc2)cc1
InChIKey: GPOFCGCNFMLZGN-XFCHPVOQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 529.56, ALogP 4.37, HBA 7, HBD 1, PSA 103.46, QED 0.42
Compound (SMILES): C=CC(=O)N(Cc1ccc(OC)cc1)c1cccc(Cl)c1
InChIKey: SRRFNIXPZZEMDA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human recombinant N-terminal his tagged Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) cells using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 301.77, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccco3)cc2/C1=C/c1ncc[nH]1
InChIKey: NGCOSZSZJSEQPS-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 320.31, ALogP 2.75, HBA 4, HBD 3, PSA 100.02, QED 0.65
Compound (SMILES): Cc1ccc(-c2noc(C(C)c3cccc(-c4cccs4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: BBGBRBPAOZVORI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.63, ALogP 7.3, HBA 7, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: OGULKVOFUHVGAX-BTSRZBPPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.53, ALogP 3.82, HBA 4, HBD 2, PSA 65.56, QED 0.72
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1C1=CCCNC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: GDMBFJMNSFRWBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 504.57, ALogP 3.22, HBA 10, HBD 3, PSA 136.77, QED 0.39
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(N)cc3)nc(OC3CCN(C)CC3)nc12
InChIKey: SYIMHFDDXYQQAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1296.5 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@@H](N)CC(C)C)sc2-c2ccc3ncnn3c2)n1
InChIKey: DXIJBYZTPNOHMX-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.53, ALogP 3.54, HBA 8, HBD 2, PSA 111.09, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cn(-c2cccnc2)c2nccc(Cl)c12
InChIKey: OOMXLNJJAVAVOJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.84, ALogP 3.49, HBA 8, HBD 2, PSA 118.33, QED 0.55
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cnc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)c2)C1.O=CO
InChIKey: MTVXXPZNWKQNCL-QRYVXDAUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 736.83, ALogP 2.92, HBA 12, HBD 6, PSA 199.23, QED 0.07
Compound (SMILES): O=C(NCCO)c1ccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1
InChIKey: YOSYEZUSYVEOBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.42, ALogP 4.16, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): CC1=CC2C(=O)N(CCc3cn(-c4ccc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)NO)cc4)nn3)C(=O)C2C=C1
InChIKey: LKRKVUPWOVMVLA-DDJHWDJXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal 6xHis-tagged recombinant MMP-13 (104 to 274 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 pLys S cells using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 576.64, ALogP 1.32, HBA 9, HBD 3, PSA 163.59, QED 0.18
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)N(C)C2=O)cc1
InChIKey: PWSHEANFGGGKBV-YYUDZJCFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 3346 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.49, ALogP 2.58, HBA 6, HBD 1, PSA 102.06, QED 0.79
Compound (SMILES): Brc1ccc2c(c1)C(c1c[nH]cn1)=CCO2
InChIKey: TZPQMLJNGWQRMV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.12, ALogP 3, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): O=C(NCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1c[nH]c2ccccc12
InChIKey: LDYZELXLOQWCNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCN(CCCF)CC4)nn3)CC2)cc1Cl
InChIKey: ZEJSQDBSPFIQPN-MXVIHJGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 145.98 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.01, ALogP 3.6, HBA 7, HBD 1, PSA 94.38, QED 0.59
Compound (SMILES): CCOC(=O)[C@H](COC(=O)NCCSSCCNC(=O)O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1N)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccnc(C#N)c1
InChIKey: DTAAHFMEDYIBEC-LHEWISCISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of His-tagged PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1171.32
Compound (SMILES): C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccccc1
InChIKey: ONCUSEMGWGCABZ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 407.47, ALogP 4.23, HBA 4, HBD 1, PSA 50.38, QED 0.48
Compound (SMILES): Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)Nc3c(F)cccc3F)c2n1
InChIKey: OSCMZXMZEWYREV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 487.47, ALogP 4.65, HBA 7, HBD 1, PSA 102.91, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: GIXYMNJSHSCLBB-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.52, ALogP 2.68, HBA 7, HBD 3, PSA 126.88, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KBCJZFVKXOFDPH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.47, ALogP 3.76, HBA 5, HBD 1, PSA 62.53, QED 0.54
Compound (SMILES): CC(C)CCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZWASQXYBJUZLNH-NGVXDUQMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.56, ALogP 4.06, HBA 4, HBD 2, PSA 65.56, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(C(=O)n3nc(-c4ccncc4)nc3N)cc2)CC1
InChIKey: WCQJETGVKCALGK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 363.43, ALogP 1.36, HBA 8, HBD 1, PSA 93.17, QED 0.75