lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)c(F)cc32)cc1
InChIKey: XOJVBRCAEOFWNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 334.78, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H]2CSC(=N2)c2cccc(n2)C2=N[C@@H](CS2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: NVYFTDPGZMOFMU-LJQOLQDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 986.24, ALogP -1.38, HBA 15, HBD 10, PSA 353.51, QED 0.15
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(OC)c(OC)c3)coc2c1
InChIKey: IUEZRKDIIJRQGP-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 338.36, ALogP 3.99, HBA 5, HBD 0, PSA 57.9, QED 0.7
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: RUNKQCOYKDFCDF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 496.53, ALogP 2.74, HBA 8, HBD 4, PSA 145, QED 0.31
Compound (SMILES): CNC(=O)CN(CC(CC1CCOCC1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: GHXPKEQUHXTVGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.56, ALogP 2.48, HBA 5, HBD 1, PSA 80.64, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: INPDIBARMWLENP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.53, ALogP 1.35, HBA 8, HBD 3, PSA 140.71, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(C(=O)Oc3ccc(F)cc3)c2)n1
InChIKey: NGKWAEIDLVDZDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.04, ALogP 5.65, HBA 9, HBD 2, PSA 108.92, QED 0.2
Compound (SMILES): Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
InChIKey: PJSOHQYOAVQLMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3ccccc23)n[nH]1
InChIKey: WVGVBQKQWYZEAP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.89, ALogP 4.93, HBA 6, HBD 3, PSA 87.75, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(-c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)cc1
InChIKey: ORBHHQSZIKQGMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 463.5, ALogP 5.01, HBA 5, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): COc1ccc(Nc2cc(NCCc3nnc(C(C)C)s3)ncn2)c(OC)c1
InChIKey: JGYZWQHYUTULEQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 400.51, ALogP 3.87, HBA 9, HBD 2, PSA 94.08, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: WEZQQYPFBHHJBH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 795.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.55, ALogP 3.95, HBA 3, HBD 4, PSA 90.46, QED 0.6
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)C(N)C(C)C)ccc2N2CCN(C)CC2)c1Cl
InChIKey: FTPFJGRCKOYJBW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 390.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 529.06, ALogP 2.82, HBA 6, HBD 4, PSA 116.72, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(CCC(=O)O)C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZQLRTPBTEGLYEE-KEJCQSEFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 3358.7
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: IZRVHIVSVKMABU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 4.03, HBA 3, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: VIPSFIKKQHFJNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 446.23, ALogP 5.2, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: JDWHSMWXEZREJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 274.33, ALogP 3.44, HBA 4, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)C2Cc1c[nH]c2cc(Cl)ccc12
InChIKey: DQHKWBGJWIXHTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.53, HBA 3, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): COc1cccc(-c2cn3c(nc4ccccc43)c(N)n2)c1
InChIKey: ZUWANJQWYNUYFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 290.33, ALogP 3.14, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(NC3CC3)c12.[Na+]
InChIKey: IYLYMXWQZDACAE-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.21, ALogP 4.42, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: UACMDFRHXGCQKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 640.67, ALogP 6.09, HBA 8, HBD 2, PSA 137.4, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: JUGMWOUWMGUQQN-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 prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.12, ALogP 1.2, HBA 4, HBD 1, PSA 90.37, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc3occ(CN[C@H]4CC[C@H](N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: KDTFGMQWSPNJKJ-SOAUALDESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.57, ALogP 6.31, HBA 4, HBD 2, PSA 74.98, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2cc(N(C3CCN(c4nc(C5CC5)no4)CC3)C(F)(F)F)ncn2)CC1
InChIKey: NCMLTRVYDAYZPA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 531.56, ALogP 2.54, HBA 10, HBD 0, PSA 117.79, QED 0.49
Compound (SMILES): CC(C)C(C(=O)NC1CCOCC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: HHIORNIKZBTOLL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.5, ALogP 4.37, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): CNC(=O)C(C1CCOC1)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: DNDOVJOKEDNARH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.6, ALogP 3.12, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N2CCOCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: AAKWNGLUVOCUSS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 548.11, ALogP 6.19, HBA 6, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: LCOLURQRVPFTDK-OGPSZWGSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.47, ALogP 1.9, HBA 10, HBD 2, PSA 117.08, QED 0.53
Compound (SMILES): CC(C)COC(=O)c1ccnc(-c2ccn(C)n2)c1
InChIKey: GGCUNYUAPLTALD-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 259.31, ALogP 2.29, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): Clc1cc(Cl)cc(Nc2nsc3ccccc23)c1
InChIKey: SBUGLZTZBMKHFL-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.19, ALogP 5.35, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): O=C1C(Cc2ccccc2)C(Cc2ccccc2F)=NN1c1ccccc1
InChIKey: RLHQVJMJCQBSHI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.42, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: GHQYWTKNXLWZCO-PBHICJAKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 551.53, ALogP 5.16, HBA 6, HBD 1, PSA 71.53, QED 0.41
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cncc(C(F)(F)F)c2)ccn1
InChIKey: SUTQKLHFMCUBJP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 442.44, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)cc2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: PPOQDUIBFZGAAN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 461.93, ALogP 1.76, HBA 7, HBD 2, PSA 123.05, QED 0.53
Compound (SMILES): COc1cc(Cl)cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)c1
InChIKey: DMOZNOXDELWESG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 393.87, ALogP 4.13, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(C)=O)c2)nc2[nH]cc(F)c12
InChIKey: LEHMISZALUDPSY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.45, ALogP 3.9, HBA 6, HBD 5, PSA 123.83, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O
InChIKey: SJNPCVKXNHSFLS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2c(cnn2C)c1
InChIKey: FCLCEVVAUHIELE-FNORWQNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 307.35, ALogP 3.21, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)CC1
InChIKey: LCNKKSJSJCYYHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.54, ALogP 4.12, HBA 6, HBD 2, PSA 114.95, QED 0.38
Compound (SMILES): CCC[C@@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@H](C)C1
InChIKey: RFQYUCNHWNYTNR-CJNGLKHVSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.45, ALogP 1.95, HBA 6, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CCc1c(COc2ccc(C(F)(F)F)cc2Cl)cccc1C(=O)O
InChIKey: IFJOEELDHHWCIY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.74, ALogP 5.2, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C1c2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: NUVDJYOJHFZQGS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.42, ALogP 2.97, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2CC2CN(CCP(=O)([O-])[O-])CCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: QAALDTZAHCUKQH-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.34, ALogP -1.96, HBA 9, HBD 6, PSA 211.13, QED 0.23
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)n1ccnc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MMQASHJWJJMBDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.47, ALogP 1.37, HBA 6, HBD 1, PSA 89.23, QED 0.64
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1C(F)(F)F
InChIKey: BTPZYXQYPWFYBC-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 355.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.37, ALogP 2.68, HBA 8, HBD 3, PSA 107.78, QED 0.71
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCc3ccncc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: JRHNTFMARFSDSM-JIXBEWIISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.5, ALogP 4.21, HBA 7, HBD 1, PSA 112.82, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5ccccc5)C4)C3=O)c(=O)oc2c1
InChIKey: YZFZXCKKMNKKLO-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 552.65, ALogP 2.88, HBA 7, HBD 1, PSA 120.24, QED 0.34
Compound (SMILES): O=C(N[C@H](C1CC1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21)c1ccc(Cl)cc1
InChIKey: APCGWDFDSUEECQ-XASPMJECSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 441.91, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: NFOROSFXOBRQDY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.43, ALogP 4.18, HBA 4, HBD 2, PSA 84.08, QED 0.53
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIKey: REKZULRBVKCCEI-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.52, ALogP 2.05, HBA 9, HBD 1, PSA 110.95, QED 0.65
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: JZQLHVWCRYIKHA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.42, ALogP 4.45, HBA 5, HBD 2, PSA 82.36, QED 0.67
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccc(OC)cc4)sc3c2)c(OC)c1C
InChIKey: NNSKHOBWYYGACP-QWAKEFERSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 607.8, ALogP 7.41, HBA 8, HBD 2, PSA 98.78, QED 0.15
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ISSUHNSOTDYFAQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 758.78, ALogP 5.37, HBA 13, HBD 0, PSA 161.52, QED 0.06
Compound (SMILES): CN1CCN(NC(=O)c2cccc(C(=O)NO)c2)CC1
InChIKey: LLAPOEIECXFUIX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Fluor de Lys as substrate by fluorimetric method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 278.31, ALogP -0.3, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccco1
InChIKey: MZDWSPIRGJHBII-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 350.45, ALogP 1.93, HBA 5, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: WNEBQUVKDJITCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 285.31, ALogP 3, HBA 5, HBD 1, PSA 80, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cn1
InChIKey: CVAQBRNPLXZEND-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.5, ALogP 4.51, HBA 6, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3ccc(Cl)cc3F)ccc2O1
InChIKey: CHEQOKITZUZASI-XXIDSNJLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.96, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CC3)c12
InChIKey: QUQHDVXLTLJNHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.41, ALogP 3.57, HBA 6, HBD 1, PSA 85.94, QED 0.6
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(C)C)n(Cc3ccccn3)c12
InChIKey: MYZCKWWJXXBKAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.51, ALogP 5.43, HBA 7, HBD 0, PSA 78.86, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: LXSRYAWLOUBGNL-DOQHQHIVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 542.53, ALogP 0.02, HBA 13, HBD 1, PSA 178.03, QED 0.35
Compound (SMILES): COc1cc(-c2cnn3ncccc23)nc(N(C)C)n1
InChIKey: ZNDLSQBAVZGXJK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.3, ALogP 1.26, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): COc1cnc(Nc2ccc(N3CCN(C)CC3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: CJLNZTBMZGIQQO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 459.48, ALogP 4.14, HBA 8, HBD 2, PSA 78.44, QED 0.57
Compound (SMILES): COC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: CYLXSXGKMGMDKH-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 426.43, ALogP -0.19, HBA 7, HBD 2, PSA 134.77, QED 0.46
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCNC4)cc23)cn1
InChIKey: SGWYOESAMXHEKF-SNVBAGLBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.8, ALogP 2.39, HBA 5, HBD 3, PSA 70.56, QED 0.69
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(OC)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DEJDODIYNAEWHY-OYJHBXMHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)C(=O)O)c(OC)c4)c3C)c2C)ccc1CNC(CO)C(=O)O
InChIKey: POJRSHKQPILWHL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 628.72, ALogP 4.39, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ncnc2c1
InChIKey: PNYUBWHIXNWCPO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 433.9, ALogP 5.79, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(F)c2)ccn1
InChIKey: MHRXWIGLEVDPJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.44, ALogP 3.37, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: DORUYYGRYNNFRN-HYARGMPZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 4.53, HBA 3, HBD 2, PSA 70.14, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1C
InChIKey: PSSKBDDWOXOBRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.35, ALogP 2.58, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCC(F)(F)CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ZNEWHXCWHSBHMR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 631.7, ALogP 5.26, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1Cc1cccc(F)c1F
InChIKey: SIZHRUNHCQCCRZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.4, ALogP 4.33, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: ZRFMDXMQBRKKOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 325.37, ALogP 1.86, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N
InChIKey: KAQJKCHJXIQNPB-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 473.54, ALogP 2.56, HBA 7, HBD 3, PSA 149.23, QED 0.37
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(CC#N)c2ccccc2)n1
InChIKey: ZZMLVZNVSCIVMA-KAKCIXEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 2.62, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XAWYKKHMWUETCR-RMKNXTFCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 368.48, ALogP 3.52, HBA 5, HBD 1, PSA 54.7, QED 0.76
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCC3)n2)cn1
InChIKey: KXASWEQZHZGQCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.4, ALogP 3.45, HBA 7, HBD 3, PSA 98.55, QED 0.59
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CLJQOLGEHRHPMG-JSPCEGANSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 704.88, ALogP 1.52, HBA 9, HBD 8, PSA 227.87, QED 0.07
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1ncc(OC)c(NCc2cccc(B(O)O)c2)n1
InChIKey: BRSPBRRXFQQUQG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.31
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3nccc23)C1
InChIKey: FKNRKBTYJGYESS-LJIGWXMPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.48, ALogP 0.67, HBA 6, HBD 1, PSA 86.08, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3)CC1)C2
InChIKey: HRCGOCPNOZKBLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 397.49, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCN(C)CC3)c2)ncc1C(F)(F)F
InChIKey: KBZCCCHZGVAWFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.4, ALogP 3.02, HBA 8, HBD 2, PSA 98.99, QED 0.78
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4cnn(CCN(C)C)c4)n3c2)o1
InChIKey: OMAJOUIXIRWQLC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.7, ALogP 4.77, HBA 11, HBD 0, PSA 98.34, QED 0.25
Compound (SMILES): CC1(CC(CO)C(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: LHKXLEZLEFHFJV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 429.3, ALogP 1.24, HBA 5, HBD 3, PSA 101.98, QED 0.61
Compound (SMILES): Brc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3Br)[nH]2)[nH]1
InChIKey: KSGXBWCWQZKFTG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 353.32 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.24, ALogP 5.58, HBA 6, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): Cc1c(OCCCCOc2ccc(Cl)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: OMARPARBLCIZNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.94, ALogP 5.91, HBA 5, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): CCN1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl
InChIKey: DFEQNALGJVUAJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 423.58, ALogP 4.21, HBA 4, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2[nH]c3ccccc3c2-c2ccoc2)n1
InChIKey: DBWSAOJEEJDSRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 142.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.45, ALogP 4.91, HBA 6, HBD 2, PSA 101.63, QED 0.43
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2cn(-c3ccccc3)nc2c1
InChIKey: CLJIYWRYCVCRRS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.39, ALogP 3.74, HBA 4, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(C)nc(-c3cccc(Cl)c3F)n2O)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: DHBOLBOAODPTEI-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 633.04, ALogP 5.01, HBA 7, HBD 6, PSA 178.44, QED 0.12
Compound (SMILES): Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(C)c(Cl)c(O)c(Cl)c2O)cc1.[Br-]
InChIKey: SOADHZHOOJCOEA-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 525.54, ALogP 7.85, HBA 4, HBD 2, PSA 70.64, QED 0.13
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): CC(O)(CCCCCCOCCOCc1cn(CCOCCOCCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)nn1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YTKAUVJXMURLSB-GUAYPBSVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH3T3 cells preincubated for 2 hrs followed by SAG stimulation and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1065.21