lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclinD3 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: KGSHJSFRZGXULC-GRJUDLRDSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 933.11, ALogP 7.75, HBA 11, HBD 7, PSA 223.43, QED 0.05
Compound (SMILES): COc1cn([C@@H](C[C@H](C)OC)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: DYNSAJCVHKUDFF-NYHFZMIOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 509.95, ALogP 4.35, HBA 7, HBD 2, PSA 130.65, QED 0.44
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: FJWUWCVWWHGIPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.39, ALogP 2.75, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/SC(Nc3cccc(F)c3)=C(C(=O)NCCN)C2=O)c1C
InChIKey: JVSDWIUDWHOOFH-RCCKNPSSSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of his6-tagged full length human RNase L expressed in insect cells incubated for 30 min by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 542.68, ALogP 2.9, HBA 7, HBD 5, PSA 132.35, QED 0.21
Compound (SMILES): O=S(=O)(Oc1ccc2ccccc2c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: NBWIFTBHIQEBHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 536.61, ALogP 5.59, HBA 7, HBD 1, PSA 90.65, QED 0.28
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(F)c3c(=O)[nH]2)ccc1F
InChIKey: ITKLSYRANOOXIZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.3, ALogP 2.58, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: MGGYNFAYGPUCEJ-YRIIQKNPSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 599.65, ALogP 1.47, HBA 13, HBD 3, PSA 169.91, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ROITXFAPTGUBCM-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 3367.85
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccncn2)cc1
InChIKey: LPWOZATXJTZQPA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 425.57, ALogP 4.75, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)c([N+](=O)[O-])c2)cn1
InChIKey: LDKDGYNCHLGOIP-UHFFFAOYSA-N
Target: Myeloid differentiation primary response protein MyD88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99836
Assay: Binding affinity to human MyD88 TIR domain assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 528.55, ALogP 3.03, HBA 10, HBD 1, PSA 161.05, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)C2COC2)CC1
InChIKey: ZLENVJDTMNCTMH-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.35, ALogP 1.34, HBA 5, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Cl)c3)cc2c1
InChIKey: DLCVHNNZHDQKLA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.81, ALogP 4.32, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COc1c(OCc2ccccc2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: MTMGUCDHBRCGJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.69, ALogP 8.2, HBA 7, HBD 0, PSA 80.02, QED 0.13
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PWADIGVWXFICMM-SCFUHWHPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.37, ALogP 1.81, HBA 8, HBD 4, PSA 112.66, QED 0.45
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: BXEQUOHRGGZLTF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 3.24, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccc(Cc3ccccc3)cc12
InChIKey: HNIIGCNAPFSCEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): O=C(Nc1csc2ncn(Cc3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LUAOLXXMARVAGN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.32, ALogP 4.77, HBA 6, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: MVSUIDRIIFMGIH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 2, PSA 126.83, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncnc4n3[C@@H]3O[C@H](CNC(=O)CNC(=O)C2)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]1O
InChIKey: PTXCAMBXJMFPQL-WNZAMUCISA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 665.63, ALogP -5.03, HBA 19, HBD 8, PSA 300.06, QED 0.09
Compound (SMILES): COc1cc(CCN(C)C)c2c(c1O)SC(CCNC(=N)N)(C1=NCCc3cc(O)c(O)cc31)S2.O=C(O)C(F)(F)F
InChIKey: ZUYVEILDMVCFTG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 517.68, ALogP 2.73, HBA 9, HBD 6, PSA 147.42, QED 0.18
Compound (SMILES): COc1ccc(OCCn2cc(C(=O)C(F)(F)F)c3cc(Br)ccc32)cc1
InChIKey: MQVFGYISOQFZAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.23, ALogP 5.24, HBA 4, HBD 0, PSA 40.46, QED 0.49
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: URFRWUGGDSWFMD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 459.26, ALogP 4.24, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(F)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: QWBBYCBRFHLCLK-NVGVZTHQSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.4
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ccsn1
InChIKey: VHMHZWAZTGHNTQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 301.35, ALogP 3.66, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: CXXLROSCZWRIJR-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.08, ALogP 6.71, HBA 4, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(C(=O)O)cc2)n1
InChIKey: GOCUSNFCOLUTSY-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.51, ALogP 3.56, HBA 6, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: AEKXFKTYWDQZGU-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.88, ALogP 4.6, HBA 3, HBD 2, PSA 37.19, QED 0.52
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3C23CC2N(C)[C@H]3C[C@H]1[C@@]2(C)C(C)=O
InChIKey: FWULHFSMQQGJRP-GZFHBYSBSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) by promega ADP-Glo assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 352.43, ALogP 2.48, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UHHCSYQJAUCATM-OROZPHLRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1732.94
Compound (SMILES): CN(C)CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: KJYSJYQFXKXQTH-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 738.82, ALogP 6.6, HBA 11, HBD 1, PSA 111.05, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3[nH]1)CC2
InChIKey: NTIOGBQWQWDWSN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.06, ALogP 6.96, HBA 4, HBD 2, PSA 83.66, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCNCC2)c2ccccc12
InChIKey: FZGNNJULCOVMFP-GOSISDBHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 451.59, ALogP 4.07, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4Br)[nH]n3)cc2)no1
InChIKey: FIGMNMUJNUKADP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 609.53, ALogP 6.15, HBA 7, HBD 3, PSA 117.54, QED 0.22
Compound (SMILES): C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(OCC2CNC(=O)O2)c1Cl
InChIKey: ZOMREUHRUYDLBQ-WHUIICBVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.92, ALogP 4.4, HBA 6, HBD 1, PSA 85.69, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(C(=O)NC(C#N)Cc3ccc(C(=O)N4CCC4)cc3)n2)cc1OC
InChIKey: SMNJIXFCHIEXRX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.48, ALogP 2.46, HBA 8, HBD 1, PSA 130.58, QED 0.54
Compound (SMILES): CC(N)(CCB(O)O)C(=O)O
InChIKey: KOKSZCCNTRXJJW-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of GGT1 (unknown origin) assessed as GSH hydrolysis by measuring inhibition constant
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 160.97
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)cc2sc(-c3cc[nH]n3)nc12
InChIKey: YPYBDXKZBBZZHH-QWHCGFSZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2ccn[nH]2)cc1=O
InChIKey: WHYFMXQURGPWLW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.99, ALogP 5.04, HBA 7, HBD 2, PSA 106.83, QED 0.31
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: LKWJIINNTXDWNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 624.14, ALogP 8.26, HBA 7, HBD 2, PSA 97.84, QED 0.14
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5ccccn5)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: DSFGUGLUUOKYMW-LMHHSUHVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.03, ALogP 4.35, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@H]2CC23CC3)cc1Nc1ncc(OCCOC)cc1S(C)(=O)=O
InChIKey: OUFFHNVUPLXGDC-JJMJVRKHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells assessed as reduction in SEAP reporter gene expression by Quanti-blue assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 490.54, ALogP 1.14, HBA 10, HBD 3, PSA 161.5, QED 0.41
Compound (SMILES): CC1=C(C(c2ccc(Cl)cc2)n2cc(COCc3ccco3)nn2)C(=O)c2ccccc2C1=O
InChIKey: JEAHWCHSJMCCDT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP-1 cells assessed as reduction in ATP induced IL-1 beta release
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.92, ALogP 5.23, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: CJKQBYMLKQFGLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 1.65, HBA 7, HBD 0, PSA 84.59, QED 0.77
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c(S(C)(=O)=O)cc2OC)s1
InChIKey: PVHRUWRZGMOBCW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 468.94, ALogP 3.23, HBA 9, HBD 1, PSA 120.37, QED 0.58
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: HNLQWZJAYNTRCP-MKYOLNSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1
InChIKey: IYAKTAPOPDPDBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 708.9, ALogP 7.49, HBA 7, HBD 4, PSA 135.2, QED 0.12
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NC(=O)c2cccc(CNc3cccc(Cl)c3)c2)c(CC2CCCCC2)c1
InChIKey: KZFCRXMWZJNLSJ-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 648.1, ALogP 8.05, HBA 5, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): CCCCCN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: AQBQRUABQPCXJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 790.68 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.34, ALogP 2.3, HBA 3, HBD 1, PSA 63.4, QED 0.5
Compound (SMILES): CCCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LOHIKYYTCQMZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.46
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: JGIUFXLFKQTSTL-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CC(C)Oc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: GSCGYAGWKBXGHR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.4, ALogP 2.26, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@](C)(C/C=C/C[C@@](C)(C(=O)O)NC1=O)C(=O)N2
InChIKey: WAPDMCSPDAMQRT-MPEMAJBCSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to biotinylated recombinant SARS-CoV-2 spike protein RBD assessed as dissociation constant measured after 240 secs by biolayer interferometry assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2106.44
Compound (SMILES): O=c1cc(F)ccn1-c1cccc(CN[C@H]2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: AQMDNGFFSSWQGE-SFTDATJTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.52, ALogP 4.37, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3CC[C@H](N)C3)C2)cn(C)c1=O
InChIKey: SYRMEIPXCCDETI-DYXWJJEUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.58, ALogP 3.08, HBA 6, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): Cc1c(OCc2nnc(SCc3ccc(CN4CCOCC4)cc3)o2)cccc1-c1ccccc1
InChIKey: DYQSWFUNZFJWCI-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) protein-protein interaction by HTRF assay
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 487.63, ALogP 5.75, HBA 7, HBD 0, PSA 60.62, QED 0.28
Compound (SMILES): O=C(O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N12
InChIKey: WZHMUJGBYLFHGC-DNVCBOLYSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.78, ALogP 2.62, HBA 7, HBD 3, PSA 129.31, QED 0.45
Compound (SMILES): CN[C@@H](C)Cc1ccc2ccoc2c1
InChIKey: QLAAURQYEAEHBO-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 189.26, ALogP 2.58, HBA 2, HBD 1, PSA 25.17, QED 0.8
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5Cl)c4)C3)c2)cc1
InChIKey: HLROAEPGPKYONW-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 763.3, ALogP 8.38, HBA 6, HBD 1, PSA 109.85, QED 0.17
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(cccc3-n3cccn3)C2=O)C2(CCCC2)C1
InChIKey: PHFRIVLCRLFRRJ-SLGOVJDISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.7, ALogP 4.96, HBA 5, HBD 1, PSA 78.67, QED 0.59
Compound (SMILES): Cn1c(COc2cccc3c(=O)[nH]nc(Cc4ccccc4)c23)cnc1[N+](=O)[O-]
InChIKey: LJZOBOFMSJPSFF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.39, ALogP 2.73, HBA 7, HBD 1, PSA 115.94, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIKey: CRXIDCXAIWSZSG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.32, ALogP 0.57, HBA 7, HBD 5, PSA 152.44, QED 0.44
Compound (SMILES): Cn1c(C2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ccccc21
InChIKey: IPWCVBVYNMMPLT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells in presence of BETP by cAMP assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.96, ALogP 5.65, HBA 6, HBD 0, PSA 56.07, QED 0.36
Compound (SMILES): N=c1c2c(Nc3n[nH]c(=S)s3)csc2[nH]c(=S)n1-c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: CIYFRTFMUUESOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate assessed as reduction in PGF2alpha level preincubated for 5 mins followed by substrate addition measured after 2 mins in presence of heme by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 597.76, ALogP 5.23, HBA 12, HBD 5, PSA 157.23, QED 0.16
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQLAYXHLNAZBOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C(N)=O)c2)s1
InChIKey: XJBPPGCYWUROBC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.41, ALogP 2.27, HBA 7, HBD 2, PSA 120.09, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIKey: VSJVUDLHRUOQNE-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 621.64, ALogP 4.92, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4cccc(F)c4)n3)cc21
InChIKey: YYUHXMUVVYGEDX-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(N)cc(F)c3)oc12
InChIKey: QAZPUAIZEGNIEZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 395.39, ALogP 4.36, HBA 6, HBD 1, PSA 83.92, QED 0.41
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: VDUZTDNNJGVUFL-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.08, ALogP 4.71, HBA 8, HBD 3, PSA 146.16, QED 0.2
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(C)c1
InChIKey: IGTGOKWCKVJTMF-PJGOFDOSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 582.12, ALogP 5.89, HBA 5, HBD 4, PSA 113.68, QED 0.26
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(=O)cc2n1C(c1ccccc1)CO2
InChIKey: QCAILBRZKTWZHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 353.81, ALogP 3.93, HBA 5, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CN1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: PFBMBYULIZGMBA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.61, ALogP 5.32, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
InChIKey: JXDHZXSSDRPBDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Ulight-JAK1 peptide as substrate incubated for 1.5 hrs in presence of ATP by TR-FRET based LANCE Ultra kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.31, ALogP 2.76, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: OLZLGUGVNHZHPJ-FDDCHVKYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.93, ALogP 6.13, HBA 6, HBD 1, PSA 76.46, QED 0.29
Compound (SMILES): N#Cc1cc(OCC2CNC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: IPGUFGCGLXUDOJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.57, ALogP 1.6, HBA 9, HBD 3, PSA 137.84, QED 0.42
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)c(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: DDKHQWVWYJNLMW-DFIJPDEKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 527.37, ALogP 4.06, HBA 6, HBD 2, PSA 68.18, QED 0.5
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SGTKGLFYFJLFPM-WBVHZDCISA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.46, ALogP 1.99, HBA 4, HBD 2, PSA 101.73, QED 0.6
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)cc1
InChIKey: XUIZMCVSEQATCZ-XMMPIXPASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 471.51, ALogP 3.97, HBA 5, HBD 3, PSA 109.52, QED 0.34
Compound (SMILES): C=C1/C(=C\C=C(/CC)c2cccc(CCC#CCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: OLHIEYMTIUZOBO-FIKMVKLPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to full length human VDR by Competitive binding assay
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.56, ALogP 4.58, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): O=C(O)COc1ccc2c(c1)-c1ccc(F)cc1C21NC(=O)NC1=O
InChIKey: FKJADKNOKSKGAT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.28, ALogP 1.35, HBA 4, HBD 3, PSA 104.73, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC[N+](C)(C)C.[I-]
InChIKey: RRTXYJYGKMWMBZ-YCBFMBTMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 554.71, ALogP 4.84, HBA 6, HBD 2, PSA 102.96, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: PDNPDUMQLJZLAM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.48, ALogP 4.54, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): N/C(=N\c1cnccn1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: XNDQQEUHJUBKDM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 395.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.33, ALogP 2.59, HBA 7, HBD 2, PSA 122.44, QED 0.47
Compound (SMILES): CCCCC#CCNC(=O)c1ccccc1SC(C)=O
InChIKey: NKEGCMAVZVNCLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Non-covalent binding affinity to recombinant ovine COX1 using arachidonic acid as substrate assessed as binding constant preincubated with compound for 10 to 40 mins followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.4, ALogP 3.25, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cccc2c1ccn2Cc1ccccc1
InChIKey: CYYGGALMMNBOPQ-ZWYCGJAQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2cc(OC)ccc2OC)c1
InChIKey: QJKSIXNPHIYEKJ-RGMHLJPOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.56, ALogP 1.94, HBA 10, HBD 2, PSA 147.72, QED 0.46
Compound (SMILES): O=C(NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: NBCVSFYNGMEBAH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.32, ALogP 3.1, HBA 9, HBD 4, PSA 141.97, QED 0.09
Compound (SMILES): CN(CCN)Cc1cncc(-c2cccc(NS(=O)(=O)C3CC3)c2)c1
InChIKey: IAMGRUFNSGCKSP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 360.48, ALogP 2.04, HBA 5, HBD 2, PSA 88.32, QED 0.75
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccnn4C)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YLLBGKCYFKRYJD-QCUYGVNKSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.44, ALogP -0.59, HBA 12, HBD 4, PSA 171.16, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIKey: YRRJWHNPTCAPTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.77, ALogP 5.37, HBA 6, HBD 2, PSA 97.11, QED 0.39