lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JRNQRHXJBOOOOV-NLRWUALESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2nccs2)[nH]c2ccccc12
InChIKey: SKMPCWUJLHNMEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1F
InChIKey: XVGNUGGJZMCHSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCCC3)ccn2)cc1
InChIKey: KCFKTINJMXLKPM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.38, ALogP 3.83, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIKey: ZWGQEQGXBNGIRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.03, ALogP 6.6, HBA 4, HBD 1, PSA 68.17, QED 0.23
Compound (SMILES): Cc1conc1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZNYOATAIQYDHDM-QRWLVFNGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 513.52, ALogP 4.72, HBA 5, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc2ccccc12
InChIKey: OMUDLIQJKZUZCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.4, ALogP 3.46, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CMRPCPBSEHDYLJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 547.53, ALogP 4.35, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(C)CCc4ccccc4C3)CC2)c(=O)cc1-c1ccccc1F
InChIKey: DXCVJLTYHFMUJL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.71, ALogP 4.68, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(OC)c3)CC2)c1Cl
InChIKey: UZHIOMXZZAVYQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.04, ALogP 5.96, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIKey: CXFSODJRDWSLKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 430.3, ALogP 3.77, HBA 4, HBD 3, PSA 83.37, QED 0.39
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCC(=O)CC3)c12
InChIKey: HDIKSGQZEVRFLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.98, ALogP 4.81, HBA 7, HBD 2, PSA 126.93, QED 0.37
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-PBMSBOGISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N4CCCC4)nc32)CC1
InChIKey: JCRYRLATIWDLDM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.71, ALogP 2.42, HBA 9, HBD 0, PSA 76.87, QED 0.44
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: WDPWLNLNVCGFPF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.54, ALogP 3.16, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: IKTZQJNVHNPOLB-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 380.52, ALogP 5.04, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN5CC[C@H](F)C5)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: KRRKMFMVUAVVPX-DEOSSOPVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.17, ALogP 6.11, HBA 7, HBD 1, PSA 87.87, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(Cl)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MEDATINUJABWMR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(Cl)cc2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NNACTARLSPGGEQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.45, ALogP 5.62, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IBPZDKJYKIYSRD-WNRYCEPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1263.26
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(F)c1
InChIKey: XQIDBAGSIAXQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.48, ALogP 3.83, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: RRLFDFHEKNKNCQ-ZZEZOPTASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.89, ALogP 5.61, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIKey: ZGJIUUQQZUDAKL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 4.7, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LOJOAZJDEFCKLF-ZJZGAYNASA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): Nc1cc(OCc2cncc(-n3cc(Br)c4c(N)ncnc43)c2)ccc1C(=O)N1CCNCC1
InChIKey: WSJKKUHQDBEBGV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 523.4, ALogP 2.37, HBA 9, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): CNCCOC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(Cl)c1
InChIKey: CGGIXWDGSOGSHU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.01, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.3
Compound (SMILES): COc1cc(C=O)ccc1N1CCCC1
InChIKey: DHEGLVHUQIEQEA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 205.26, ALogP 2.11, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCOCC1
InChIKey: CWGYJOVAHWYDTO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system measured after 1 hr by Kinomescan method
Measurement: Kd = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.54, ALogP 4.74, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1854.21
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HCNCSBHOMXSQCA-WJKQRCEYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 545.58, ALogP 1.78, HBA 12, HBD 3, PSA 155.39, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PEAOFINUIBSJJP-IPQAMJNRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 1432.19 nM (pChEMBL 5.840000152587891)
Descriptors: MW 839.05, ALogP -2.16, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MHRNVFQJUUXQIG-LZJKKMSRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of full length human N-terminal GST-fusion tagged IRAK4 expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 878.07, ALogP 5.52, HBA 12, HBD 5, PSA 204, QED 0.09
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: SJXKRMSSYMKBKV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 530.7, ALogP 3.37, HBA 8, HBD 4, PSA 136.55, QED 0.41
Compound (SMILES): Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: HZCHVYOFMPDLIU-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDEVLXJNDKIZKC-FRLLZOMISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1R expressed in U373 MG cells incubated for 30 mins by radioligand binding assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 614.55, ALogP 7.53, HBA 5, HBD 1, PSA 57.15, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: RRNITWOICYYQGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 259.33, ALogP 3.53, HBA 3, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-BKTSAOQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): Cc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)o1
InChIKey: KMIOIFLYAGWRAZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.35, ALogP 4.26, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)O)cc3)nc12
InChIKey: BXSJWYHTWRVYQH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.41, ALogP 3.11, HBA 6, HBD 3, PSA 114.02, QED 0.56
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJNOPYCGURZNHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 970.36, ALogP 8.7, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: AYEQXACAEGGPLJ-ZESCQCPNSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Binding affinity towards GLP-2 receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 3636.11
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(C(C)C)n2)cc1
InChIKey: JNXXZYRIJMSMRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.6, ALogP 3.85, HBA 9, HBD 2, PSA 148.06, QED 0.26
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCOCC4)cc3)nc12
InChIKey: WUWHVCSBQAWAND-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.53, ALogP 3.24, HBA 7, HBD 2, PSA 89.19, QED 0.56
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cn1
InChIKey: DSTBOHHHDSKXCI-MGCOHNPYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 11.95 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.39, ALogP 2.41, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1
InChIKey: SAYDLSNHEFBCSP-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.44, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(C(F)F)cc(=O)oc3c2)cc1
InChIKey: KUBYHRTYKKZBKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.47, ALogP 5.94, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3[nH]nc(C)c23)CC1
InChIKey: VUQGZQADBBNITL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.07, ALogP 4.41, HBA 8, HBD 2, PSA 122.33, QED 0.3
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C1N
InChIKey: JBARGSXIUKTHNW-WOJBJXKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.49, ALogP 2.29, HBA 8, HBD 2, PSA 136.63, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCC(F)F)CC3)cc2oc1=O
InChIKey: NQNJDDJLRMICLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent homogenous assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZHIKDBGWXAAPBG-MLCQCVOFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 728.88, ALogP -0.96, HBA 10, HBD 11, PSA 299.26, QED 0.05
Compound (SMILES): Cc1cc(C)cc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QHXCHKKIAAFBOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.81, ALogP 4.32, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(C#N)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: HSISPDIJGGZDQA-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.65, ALogP 4.5, HBA 7, HBD 2, PSA 132.26, QED 0.46
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CCC2(CC1)NC(=O)NC2=O
InChIKey: CIROHYIOBWWCMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 0.44, HBA 8, HBD 3, PSA 117.07, QED 0.68
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12.Cl
InChIKey: MULKOGJHUZTANI-ADMBKAPUSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Selectivity interaction (NH3 release assay (PADI4 functional assay)) EUB0000223bCl PADI4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.58, ALogP 3.15, HBA 7, HBD 2, PSA 98.54, QED 0.46
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(/N=C/c3ccccc3O)cc2o1
InChIKey: LDLCEBCEYWLLCV-ZVBGSRNCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP assessed as decrease in PSA level
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.26, ALogP 4.27, HBA 4, HBD 1, PSA 62.8, QED 0.56
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)Nc1ccc(cc1)CN(C)CCCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: NIMVEUQOIQWOLF-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 685.88, ALogP 5.77, HBA 9, HBD 3, PSA 136.63, QED 0.24
Compound (SMILES): CN(CCc1cn(C)c2cccc(O)c12)CC1CC1
InChIKey: IYMBLNQNUYVRJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 258.36, ALogP 2.77, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1C
InChIKey: UGLJKQKKHUDRGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 2.91, HBA 7, HBD 2, PSA 113.94, QED 0.68
Compound (SMILES): CCN(CCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1cccc(F)c1
InChIKey: LMSJPMKZTVCUMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.46, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccc(O)c3)c2)cc1
InChIKey: AHEVWCHNZDAFNP-SNAWJCMRSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(F)cc(F)c3)c3c(N)ncnc32)CC1
InChIKey: PXUPDDGFNDVUCP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 455.51, ALogP 2.85, HBA 7, HBD 1, PSA 93.17, QED 0.41
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIKey: YEGCVASZZQWAST-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.68, ALogP 8.84, HBA 4, HBD 1, PSA 126.98, QED 0.14
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: HCGJLZJKRXHJPL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R receptor expressed in HEK293 cells by radioligand competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 947.19, ALogP 4.73, HBA 12, HBD 2, PSA 161.12, QED 0.05
Compound (SMILES): Cl.O=C(Cc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MCWZWTGMXLYNIT-NYOJXWEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 73.02 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QRBHKAGXHAORGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 473, ALogP 3.22, HBA 3, HBD 1, PSA 103.72, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: VMVFABHXOIBCAE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Cbl-b Displacement Assay (Cbl-b Inhibition Assay low): The ability of candidate compounds to displace a known inhibitor and thereby inhibit Cbl-b activity was measured by monitoring the interaction of Cbl-b with a fluorophore-labeled probe in the presence of the candidate compound. A truncated variant of Cbl-b (UniProt number Q13191; SEQ ID NO:1) containing an Avitag at its N-terminus was co-expressed with BirA biotin ligase and purified using a standard protocol (see Dou et al., Nature Structural and Molecular Biology, 8: 982-987, 2013; Avidity LLC). Fluorescently-labeled inhibitor probe was synthesized and tagged with BODIPY FL (Example 59). Cbl-b displacement assays were performed in a 384-well plate at room temperature in a 10 μL reaction volume by pre-incubating 0.125 nM Cbl-b in an assay buffer containing 20 mM HEPES pH 7.5, 150 mM NaCl, 0.01% Triton X-100, 0.01% BSA and 0.5 mM TCEP in the presence of a candidate compound in 1% DMSO (final concentration) for 1 hour. After incubation in the presence of the candidate compound, the plate was incubated for an additional 1 hour in the presence of an approximate EC40 binding saturation consisting of 150 nM fluorescently-labeled inhibitor probe and 2 nM Streptavidin-Terbium (Cisbio) (final concentrations). Following the 1 hour incubation, the plates were read for TR-FRET signal at 520/620 nM using an Envision plate reader (Perkin Elmer). The presence of a TR-FRET signal indicated that the probe was not displaced from Cbl-b by the compound candidate. The absence of a FRET signal indicated that the probe was displaced from Cbl-b by the compound candidate.
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 404.47, ALogP 2.55, HBA 7, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): CC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: COBIZFCCWZEOOU-MISYRCLQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.61, ALogP 6.59, HBA 4, HBD 2, PSA 98.45, QED 0.2
Compound (SMILES): [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
InChIKey: WZMIWVZGYMKUDV-WFGJKAKNSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: CK1epsilon(h) Kinase panel
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 364.38, ALogP 3.33, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
InChIKey: RJPNRXFBYZVRIB-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.28, ALogP 5.02, HBA 5, HBD 1, PSA 67.24, QED 0.61
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)F)cc13
InChIKey: ISRLNSUYNQXWKJ-HFTRVMKXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Citalopram from sigma-2 receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.38, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccoc1
InChIKey: WBSVANNKUKFNOK-PDTFPAPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIKey: RIKNYSRFEVZNRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.55, ALogP 3.9, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCC3CCN(C)CC3)c3ccccc3)s2)cc1OC
InChIKey: XYFHAWFMUWLTNQ-PTYUOYDSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 728.69, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Nc1c(C(=O)C2CCNCC2)cnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: OOUGXIZAHWLQEM-UHFFFAOYSA-N
Target: Serine protease inhibitor A3N (SINGLE PROTEIN), Mus musculus
UniProt: Q91WP6
Assay: Binding affinity to C-terminal His-tagged mouse recombinant SerpinA3n expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant at stoichiometry ratio of 1:1 by isothermal titration calorimetry method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.33, ALogP 2.54, HBA 6, HBD 2, PSA 82.17, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UPDFOAXKIVEQLH-CQJMVLFOSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 721.84, ALogP 0.34, HBA 10, HBD 9, PSA 257.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIKey: QYBIHGYLUJIPFN-HSSPRWGWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.35, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHQKXHKEINKVMR-XHGGZPDSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 488.63, ALogP 5.98, HBA 3, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCCNC3)c12
InChIKey: OXGITBJHMGIOAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.99, ALogP 4.05, HBA 7, HBD 3, PSA 121.89, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3)CC2)cc1F
InChIKey: YGCDGFNMFBCJAB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in presence of veratridine and anthropleurin-C by sodium influx assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.57, ALogP 3.68, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: IQAXJVBGIYHEKZ-LALUYCJQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.53, ALogP 3.23, HBA 9, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MLAPBLMPGXKRBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) by TR FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1nc(NCc2ccc(OCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: FRNQVYATKNOAPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.45, ALogP 2.03, HBA 11, HBD 4, PSA 165.72, QED 0.16
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncco1
InChIKey: KHUZWZBJQFESGS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.86, ALogP 4.36, HBA 8, HBD 2, PSA 108.77, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCCC(=O)NO
InChIKey: NYOLHHSKTWYKOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.44, ALogP 2.39, HBA 5, HBD 3, PSA 92.59, QED 0.34