lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1C(F)F
InChIKey: RJAGHFCAXLPKOE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: JZQCGQXYCJPQBB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 333.44, ALogP 4.24, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
InChIKey: HUYKLVIBGNWACJ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.54, ALogP 2.86, HBA 5, HBD 5, PSA 141.68, QED 0.21
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: DTFUIRUIMNPBCM-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 685.87, ALogP 7.33, HBA 9, HBD 2, PSA 124.04, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
InChIKey: FBNRMKHUDIPAGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.47, ALogP 3.7, HBA 5, HBD 2, PSA 84.14, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: UQHZUHJSKSFGSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CC(C)(O)CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: RHLFGMGTNLPFMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2cc(CCc3ccc4c(c3)N(C3CC3)CNS4(=O)=O)ccc21
InChIKey: TVWVZMLPANTKEA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 474.61, ALogP 1.91, HBA 6, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1CCc1nn[nH]n1
InChIKey: QMRUGOLZVJZKOK-VURMDHGXSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.36, ALogP 1.24, HBA 7, HBD 1, PSA 87.91, QED 0.67
Compound (SMILES): C[C@@H]1C[C@]23OCC(C)(O)[C@H]2O[C@@]2(O3)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
InChIKey: AMEMUOUIWQMYDS-QEINCVHASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 632.79, ALogP 2.38, HBA 10, HBD 5, PSA 147.3, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: IFJBQEBQNMXRBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 369.42, ALogP 4.15, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): COC(=O)CCc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: JYYKAPLKPNEVIM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.43, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3cccnc3)CC2)c2ncsc2n1
InChIKey: FLEPMDMQZVIRIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.42, ALogP 1.42, HBA 8, HBD 2, PSA 113.16, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1
InChIKey: UDIWXUOPQVVEDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 591.69, ALogP 5.03, HBA 9, HBD 3, PSA 112.54, QED 0.24
Compound (SMILES): c1cc(N2CCOCC2)ncc1Nc1nc(N2CCOCC2)nc2c1ncn2C1CCCC1
InChIKey: AFFQJRDALAVZMZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.55, ALogP 2.75, HBA 10, HBD 1, PSA 93.46, QED 0.63
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)[C@H](c2ccccc2C(F)(F)F)CCC3)ccc1-n1cnc(C)c1
InChIKey: AFHRWVCOQPVDKK-RPAADVPWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: RFAHQIDQLYBZIO-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.47, ALogP 3.7, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Clc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AHQGXNOGLWRAMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 513.98
Compound (SMILES): C=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)NC(CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: QAZZBGJVKCGKJM-YYSSFDMYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 811.08, ALogP 4.43, HBA 8, HBD 7, PSA 220.26, QED 0.05
Compound (SMILES): Oc1ccccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: LTMZODDNOIYYSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1
InChIKey: NLOWLWKVYRTJGB-OZNIXHKMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.69, ALogP 5.42, HBA 5, HBD 1, PSA 82.44, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1C(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KPJBTANIULNMQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.5, ALogP 6.16, HBA 3, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1ncccc1O)c1ccc(Br)cc1
InChIKey: XKIRJBJJSOEWSZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 336.15, ALogP 1.62, HBA 4, HBD 3, PSA 91.32, QED 0.73
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)NN)cc3)nc2c1
InChIKey: ISRDTKJOCQQYNW-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.33, ALogP 4.81, HBA 6, HBD 3, PSA 119.48, QED 0.2
Compound (SMILES): COc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MCIONIFRSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured after 20 mins by visible absorption spectroscopic method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N(C)C)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: GIXQKXQQOMPHPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.68, ALogP 7.97, HBA 5, HBD 0, PSA 47.36, QED 0.15
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: PBRHWMDJSZEWLM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 659.55
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: WMPTZMARAYBKFT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.34, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCTVTYJFSKGOLP-MRBSGALFSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1647.98
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)c3ccc(I)cc3)cc12)C(=O)O
InChIKey: BENVRUSKAIOVEH-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 628.47, ALogP 4.38, HBA 6, HBD 3, PSA 142.78, QED 0.25
Compound (SMILES): S=C=NCCCCCCCCCCc1ccccc1
InChIKey: YBYYJVWCELMDBH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.46, ALogP 5.45, HBA 2, HBD 0, PSA 12.36, QED 0.3
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: UNZSRHGCDYYXCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.54, ALogP 4.04, HBA 4, HBD 0, PSA 80.54, QED 0.58
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1Cl
InChIKey: LPFVSKUSIPLIJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/OCC(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: XVPAPTLPPVRCSH-FYYLOGMGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.06, ALogP 4.48, HBA 6, HBD 3, PSA 129.56, QED 0.37
Compound (SMILES): C=C/C=C/C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: LVKBBSPEBHHPCN-RRRUERACSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Competitive inhibition of human O-GlcNAcase by Lineweaver-Burk analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 383.45, ALogP 0.84, HBA 6, HBD 4, PSA 107.61, QED 0.42
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: AVXLUYABLPASRJ-NCELDCMTSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 417.3, ALogP 4, HBA 6, HBD 1, PSA 77.72, QED 0.44
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: QXMPFULBALJFJX-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 673.8, ALogP 5.48, HBA 9, HBD 2, PSA 125.57, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CCC3(C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: WIYXXXURJLHAGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.66, ALogP 7.24, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nn2)CC1
InChIKey: DRMSOWKGUXWJOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1
InChIKey: SPMSPJVMLINVOG-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.51, ALogP 2.79, HBA 8, HBD 1, PSA 111.3, QED 0.72
Compound (SMILES): O=C(c1cncnc1)c1cc(C(=O)Nc2cccc(F)n2)c2ncccc2c1
InChIKey: KCEPSLKHOIYLKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.35, ALogP 3.04, HBA 6, HBD 1, PSA 97.73, QED 0.44
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1
InChIKey: MFODLISNZZYREI-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 590.49, ALogP 6.92, HBA 5, HBD 1, PSA 63.69, QED 0.17
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CCC4)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: PFUKZGSLQIMUGV-IZEXYCQBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.68, ALogP 8.73, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CCS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
InChIKey: WFSSSQNIEOXNLR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 688.85, ALogP 4.97, HBA 10, HBD 1, PSA 110.39, QED 0.25
Compound (SMILES): c1cnc2c(c1)CCCC2N(Cc1ccncn1)NCCN1CCOCC1
InChIKey: OAOAGAOOVCFGLR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.49, ALogP 1.59, HBA 7, HBD 1, PSA 66.41, QED 0.74
Compound (SMILES): Fc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1
InChIKey: TYTKIWCNOHDDQX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.44, ALogP 2.95, HBA 9, HBD 2, PSA 109.67, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccc(Cl)c2Cl)n1)c1ccccn1
InChIKey: WGCHAFPXRNGARD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.25, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GCTKTFKNHOBZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.41, ALogP 4.66, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCF)cc1
InChIKey: UFFCNYGVJCILNW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.25, ALogP 6.58, HBA 5, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CNC(=O)CO1
InChIKey: JTUOGOXWKQAKOR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 597.67, ALogP 4.52, HBA 9, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2F)cc1
InChIKey: GABBBIIYFOAKGV-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.87, ALogP 4.38, HBA 3, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-JOCHJYFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): COc1cc2ncn(CC(=O)O)c(=O)c2cc1OC
InChIKey: BLAOOJUJAXUDSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 264.24, ALogP 0.5, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(=O)ccc2c1
InChIKey: LOUXUHOSYWFSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5cccc(OC)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: YMQILEPZVWXOOS-ULBMYSQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3oc12)C(C)(C)C(CO)O4
InChIKey: DGPPUQGDNLFZCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.35, ALogP 2.4, HBA 7, HBD 3, PSA 109.36, QED 0.6
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of ATP by HTRF method
Measurement: IC50 < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): O=C(c1cnc2cc(F)c(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: DUAIQQKLZMRCAE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 486.52, ALogP 2.55, HBA 6, HBD 0, PSA 75.21, QED 0.66
Compound (SMILES): O=C(O)c1cc(-c2c[nH]nc2F)ccc1Oc1ccc2ccccc2c1
InChIKey: DLVKEINOBWQQLX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as substrate preincubated for 20 mins followed by substrate addition measured for 175 secs
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 348.33, ALogP 4.86, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCCc2ccccc21
InChIKey: ZYPZICFGURDSJH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.23, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2
InChIKey: AALLCALQGXXWNA-JEAKYOOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.39, ALogP 2.53, HBA 6, HBD 1, PSA 85.97, QED 0.61
Compound (SMILES): O=C(NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)N1CCN(CP(=O)(O)O)CC1
InChIKey: IDXMSDLKOBBRPU-HKBQPEDESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 739.71, ALogP 5.06, HBA 7, HBD 3, PSA 119.9, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
InChIKey: SSJWXVTYUQWSMN-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 424.5, ALogP 5.24, HBA 5, HBD 0, PSA 60.25, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc2[nH]ccc2c1
InChIKey: QXASCHSJGMLVJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.36, ALogP 3.98, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): N#CCC1CCN(Cc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c2)OCC3)CC1
InChIKey: XQARJPTWSLWPGR-MHZLTWQESA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 693.85, ALogP 3.72, HBA 9, HBD 6, PSA 210.73, QED 0.08
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: IWGICSHFGAAQJD-QROXQBBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.73, ALogP 7.66, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): COc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1
InChIKey: CKMMFRDXLHQBHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.51, ALogP 5.92, HBA 7, HBD 1, PSA 98.95, QED 0.34
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3Br)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2
InChIKey: WAINXEQGLKGUAC-HFFQWZACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.29, ALogP 3.3, HBA 6, HBD 1, PSA 85.97, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/CO)cc1C
InChIKey: HKGGTJWOQZTTKA-SADFVUDUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.41, ALogP 3.83, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): C=CC(=O)NCCC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: OWSQAFHDDFUUEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 725.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.56, ALogP 3.68, HBA 7, HBD 3, PSA 124.16, QED 0.32
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: YKBFFVZKTZNPHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.44, ALogP 3.92, HBA 5, HBD 1, PSA 89.9, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc3c(c2)COC3(CCCN(C)C)c2ccc(F)cc2)c1
InChIKey: NHTYFSDJFPMEDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 88730 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.56, ALogP 4.32, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1
InChIKey: JEBWNZRJUKNWHN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.52
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(NC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: XPKLHRZQCSNNLA-INIZCTEOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 463.61, ALogP 4.02, HBA 8, HBD 2, PSA 87.45, QED 0.39
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(OC(=O)CCCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@H]54)nn3)[C@@H]12
InChIKey: NFODCRIYRRWUIT-SUWWXJJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Irreversible binding affinity to recombinant human PKM2 expressed in Escherichia coli BL21
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 786.99, ALogP 3.41, HBA 13, HBD 3, PSA 181.23, QED 0.05
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: NJNMLUNJOFKGRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BNSADWSGWCWEGZ-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1662.01
Compound (SMILES): O=C(CCCCCc1ccc(I)cc1)N1CCOC1=O
InChIKey: RTFRKZXSMFJOHT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.22, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): COc1c(Cl)ccc2oc3c(Cc4ccc5c(c4)OCO5)[nH]c(-c4nccs4)c3c(=O)c12
InChIKey: HMGWJTZLAJBEAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.9, ALogP 5.38, HBA 7, HBD 1, PSA 86.58, QED 0.38
Compound (SMILES): CCCCCCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BZPHQYPDVUCZGN-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.01, ALogP 5.49, HBA 7, HBD 3, PSA 93.68, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1
InChIKey: NCNBXHWLYRNNFF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.49, ALogP 3.52, HBA 6, HBD 4, PSA 118.95, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)c1)NO
InChIKey: OYEWMAMNRZKRSA-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): CCOC(=O)c1c(COc2cc3c(C(=O)OCCc4ccccc4)c(C)oc3cc2OC)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[Na+]
InChIKey: VYDDNHKHHYKEGF-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 654.65, ALogP 5.84, HBA 12, HBD 1, PSA 170.17, QED 0.12
Compound (SMILES): Cn1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O
InChIKey: MQGOJYRVAWOXEY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.35, ALogP 2.1, HBA 6, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cc1cccc(CCCCCC(=O)N2CCOC2=O)c1
InChIKey: XZBIEPGIYUKCAC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.35, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c[nH]c(=O)cc34)nn2C2CCOCC2)C1
InChIKey: YKJKWNGJFSTOKG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.46, ALogP 2.65, HBA 5, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): O=C(CN(Cc1c(F)ccc(O)c1F)Cc1c(F)ccc(O)c1F)NO
InChIKey: DWRFNAFVCDRFKV-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 5515 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.29, ALogP 2.16, HBA 5, HBD 4, PSA 93.03, QED 0.35
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)N3NC(=S)SC3=N2)cc1
InChIKey: WUADWMADWDNZSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 353.47, ALogP 3.99, HBA 5, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): Nc1nc(CCCNC(=O)c2cc3ccccc3[nH]2)c[nH]1
InChIKey: DZZYJLALDWHPEV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.34, ALogP 1.84, HBA 3, HBD 4, PSA 99.59, QED 0.54
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: FMVOJJFOZGTECJ-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 415.97, ALogP 2.4, HBA 6, HBD 2, PSA 77.31, QED 0.8
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(C4CC4)c3c2)cc1
InChIKey: PNVLZSPKAVDGFN-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.53, ALogP 5.22, HBA 5, HBD 1, PSA 63.69, QED 0.42