lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cncc(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: BMFUAOYTSVSQOT-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 441.45, ALogP 4.11, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): CCc1ccc(C)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: ZCMPDMJGKUTRKF-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 573.16, ALogP 6.62, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7Br)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZXHHCYPBKZSURV-FQCWWPTNSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1079.17
Compound (SMILES): O=C([C@H]1C[C@@H]2CC[C@H]1O2)N1CCC(CN[C@H]2CCN(c3nccn4ccnc34)C2)CC1
InChIKey: NTFDJQKXQGYKDD-LWYYNNOASA-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 > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 424.55, ALogP 1.7, HBA 7, HBD 1, PSA 75, QED 0.79
Compound (SMILES): COc1cccc(C(=O)O)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: PPYFKVLKLOAHEX-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 535.02, ALogP 6.14, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccncc12
InChIKey: PDOLDQQBLOPZLF-MGVXHISASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NC1CCCCC1
InChIKey: JRRCTAMZGQSUSC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.49, ALogP 4.44, HBA 5, HBD 2, PSA 97.75, QED 0.57
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@H]2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-NRFANRHFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
InChIKey: NBLLSPTWXPJSPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.46, ALogP 4.58, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4ncsc4c3)cnc3[nH]ccc13)CC2
InChIKey: JCQUAZDMEAWOOT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.51, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): Cc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
InChIKey: JRDUGOGZIRVWRZ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.9, ALogP 3.52, HBA 6, HBD 1, PSA 80.22, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)cc2c1
InChIKey: BJVOTKFIAYOZGU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 367.75, ALogP 5.52, HBA 1, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1c(OCCO)nn3c1CCCC3)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: HPQYNFQULKCPRB-POLXVDLBSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 620.1, ALogP 4.76, HBA 8, HBD 2, PSA 131.19, QED 0.31
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C3CCCOC3)n1)CN(C)CC2
InChIKey: AVQGHWKTETVLEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 488.59, ALogP 3.95, HBA 8, HBD 3, PSA 114.63, QED 0.46
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CCC2
InChIKey: FHIJYOQGUIUEDJ-SSEXGKCCSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 540.67, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): CC(CCc1cccc(F)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: DWHPRIKPAIUAAA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 370.42, ALogP 3.02, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1ccnc(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: KCADRYQYJBDKRE-IBGZPJMESA-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 467.49, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1nc2ccc(NCc3ccc(Cl)cn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: FVPRTATWZAJEJJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.32, ALogP 5.57, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: WBTOVOOOKUVTED-MFOYZWKCSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 288.23, ALogP 2.07, HBA 5, HBD 1, PSA 67.76, QED 0.4
Compound (SMILES): COc1c(Cl)cccc1-c1noc(-c2cnc3sccc3c2)n1
InChIKey: KZPVKYLVBQNIHG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 343.8, ALogP 4.68, HBA 6, HBD 0, PSA 61.04, QED 0.54
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: PNSYHSAJLQZYCQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.43, ALogP 3.24, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)c(F)c2)cc1
InChIKey: FAQXEOVTTQBDFE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.52, ALogP 3.25, HBA 6, HBD 3, PSA 99.08, QED 0.54
Compound (SMILES): O/N=C(/NCC1CC1)c1ccc2occc2c1
InChIKey: QGXFFKUFEQQVQI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 2.57, HBA 3, HBD 2, PSA 57.76, QED 0.37
Compound (SMILES): Fc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3F)[nH]2)[nH]1
InChIKey: HZLBECIYVRNSLS-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 = 552.66 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.43, ALogP 4.33, HBA 6, HBD 2, PSA 83.14, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(S(=O)(=O)N(C)C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: WRFGTYAKOPVKDA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 616.53, ALogP 6.05, HBA 8, HBD 2, PSA 122.75, QED 0.22
Compound (SMILES): CC(C)C(O)(C(N)=O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: SWXGZNYOFJRCNH-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.39, ALogP 2.52, HBA 3, HBD 3, PSA 96.18, QED 0.68
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cc1
InChIKey: VEXZJKBHSKWCJW-LITSAYRRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 586.78, ALogP 4.19, HBA 7, HBD 4, PSA 127.17, QED 0.16
Compound (SMILES): CCCC(c1nc2cc(-c3ccncc3)ccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: UGDNJZQOERWNOA-NHJWOMDBSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.57, ALogP 4, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: ZOMIHFOYONJRJB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)nn1
InChIKey: SKNBJKQSMQVYLP-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 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.95, ALogP 2.74, HBA 9, HBD 2, PSA 118.61, QED 0.4
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)(CO)CO)c(OCc3nc(-c4ccc(F)cc4)cs3)c2)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIKey: VCUFCCVBNNVMQS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by TR-FRET assay relative to control
Measurement: IC50 = 166.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 785.98, ALogP 6.42, HBA 11, HBD 5, PSA 136.77, QED 0.06
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C)CC1
InChIKey: RCIJUDRKCUHZAX-LLGFUMIMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.95, ALogP 5.53, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OBQNFIXICFYDBT-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 443.33, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc12
InChIKey: VAXCTJXSWDBQDO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 22.56 nM (pChEMBL 7.650000095367432)
Descriptors: MW 611.73, ALogP 3.89, HBA 10, HBD 2, PSA 144.05, QED 0.27
Compound (SMILES): CNc1cc(-c2ccc3c(ccn3CCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: UUZAPZMPENKQKQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.48, ALogP 2.11, HBA 7, HBD 1, PSA 80.12, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(C#N)c3)CC1)C2
InChIKey: YRBCLFAPVDGBBB-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 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.5, ALogP 4.32, HBA 5, HBD 0, PSA 62.56, QED 0.69
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccccc3)ncc2Cl)cc1C(F)(F)F
InChIKey: IWBJSTHJGJGCJM-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.75, ALogP 5.78, HBA 4, HBD 2, PSA 49.84, QED 0.56
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2nc(-c3ccc(CN4CCOCC4)cc3)ccc12
InChIKey: JONMCLFHXUPXEU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.56, ALogP 2.79, HBA 5, HBD 3, PSA 82.28, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: MJQMJOFZABKYKJ-RHFBVIABSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 3022 nM (pChEMBL 5.519999980926514)
Descriptors: MW 667.81, ALogP 1.56, HBA 6, HBD 9, PSA 234.1, QED 0.05
Compound (SMILES): O=C1CCN1C1(C(=O)NCc2ccccc2)C(=O)Nc2ccccc21
InChIKey: UOXQXIUOJZRHCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 1.38, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): C[C@H]1Cc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23
InChIKey: HBBRUUXKEORNDR-CMPLNLGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.41, ALogP 2.27, HBA 5, HBD 2, PSA 88.56, QED 0.86
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3cn[nH]c3)ccc2[nH]1
InChIKey: XIMSTCBOEOHOEM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.4, ALogP 2.29, HBA 3, HBD 4, PSA 85.6, QED 0.59
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: PZEUJVGRKUBSOW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.33, ALogP 3.43, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: ZUCRYJGOUKKKQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.45, ALogP 3.55, HBA 4, HBD 2, PSA 67.74, QED 0.74
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(C)cn3)cc2)c(C(N)=O)n1N
InChIKey: CXYCJOGQWPKILL-IBGZPJMESA-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.55, ALogP 2.4, HBA 7, HBD 3, PSA 149.23, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: LEXMGNANRUMEPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.5, ALogP 3.91, HBA 4, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCN([C@H]2C[C@@H](N=C=S)C2)C3)cc1F
InChIKey: BXUOJUNDKJYEEF-KDURUIRLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.48, ALogP 4.49, HBA 4, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc2nc(-c3ccc(OCCCN(C)CCCN(C)C)cc3)oc2c1
InChIKey: MDBVXDKBQVRJAF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.64, ALogP 4.48, HBA 7, HBD 0, PSA 54.21, QED 0.3
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccc(C(C)(C)C)cc5)c4)ccnc3c2)cn1
InChIKey: XVQGYXZCNKGDEN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 4295.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.66, ALogP 6.76, HBA 6, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCCC3)cc2)occ1O
InChIKey: RQEFYKYCGPIQIN-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 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 341.41, ALogP 3.38, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cccnc3[nH]2)n1
InChIKey: QCRRLZCYKAOOEO-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 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.38, ALogP 3.05, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(F)(F)F)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: DYYLIGIARSWCSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)N2CCC(NC(=O)c3nccs3)CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: RBMSHCIWECUGEJ-ZLBMGHATSA-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 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 696.87, ALogP 2.98, HBA 9, HBD 4, PSA 171.36, QED 0.22
Compound (SMILES): O=C(Nc1nc2ccc(-c3cc[nH]n3)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: ZYLLHHUJRGWQAR-BDAKNGLRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.33, ALogP 2.98, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TYHLFPRXEUVIDJ-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.04, ALogP 4.74, HBA 5, HBD 2, PSA 81.91, QED 0.47
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: FECAKHQZOGVGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(C(F)(F)F)c(Cl)c3)C1)C2
InChIKey: PKFACQWTPCCHOF-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.8, ALogP 2.97, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CC(CCc1ccc(F)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: SNOAVGKKYYRHPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 370.42, ALogP 3.02, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Cc1cccc2c(-c3ccc4c(C(F)(F)F)cccc4n3)c[nH]c12
InChIKey: YFGJJUABJUEHNM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.32, ALogP 5.71, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc([C@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FQOWZQYVIFDJJK-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 16921 nM (pChEMBL 4.769999980926514)
Descriptors: MW 540.48, ALogP 3.65, HBA 5, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
InChIKey: RSUUFVXZQWZIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 152.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.51, ALogP 0.42, HBA 7, HBD 4, PSA 157.21, QED 0.25
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Oc3ccc4cc(F)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: UDEXVWVGLRAPQA-UYIBTEFRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.46, ALogP 2.24, HBA 9, HBD 3, PSA 128.54, QED 0.43
Compound (SMILES): CC(C)CS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: AENCLCCOMNHHHW-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 432.45, ALogP 2.85, HBA 7, HBD 4, PSA 145.94, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: BMJNCZVLDGKCIN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.56, ALogP 5.58, HBA 3, HBD 1, PSA 42.15, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GZUCTDNBHPANBH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.52, ALogP 3.24, HBA 6, HBD 0, PSA 87, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)cc1
InChIKey: JXNVIQRHMPMUHO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.98, ALogP 5.03, HBA 5, HBD 2, PSA 97.63, QED 0.42
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2cc(F)ccc2F)cn1
InChIKey: LIXKWKSOEHBXRI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.42, ALogP 4.06, HBA 6, HBD 1, PSA 93.54, QED 0.67
Compound (SMILES): C[C@H]1CC[C@@H](Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIKey: KIYYBKSHLPVSPL-KJNVOKBTSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 489.58, ALogP 7.03, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC(C)CC1C(=O)N(Cc2ccc(C(=O)NO)cc2)C(=O)N1C
InChIKey: AWDRWNINLPZGMI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 251.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.36, ALogP 1.61, HBA 4, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): COc1cc(F)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: NKLGTMLBYACVCR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.51, ALogP 4.16, HBA 6, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GQQOUWMFSIQFNW-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1125.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccn5)CC4)n3)nn2)cc1
InChIKey: SPWJWFIORUKBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 845.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 493.55, ALogP 1.01, HBA 11, HBD 1, PSA 145.25, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC(=O)O)CCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: ZPFKXVRNNUUVMN-CIVUBGFFSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.5, ALogP 0.44, HBA 10, HBD 4, PSA 159.85, QED 0.34
Compound (SMILES): CN(C)C(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: CKLMZNAUXICCLY-KRWDZBQOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.47, ALogP -0.27, HBA 6, HBD 2, PSA 128.78, QED 0.57
Compound (SMILES): Nc1cc(Cl)cc2ncccc12
InChIKey: VTXJCCGBPKUEKY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIKey: CFAOOHPDKFUMTF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.63, ALogP 5.05, HBA 9, HBD 2, PSA 102.55, QED 0.34
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc3ncccc23)ccn1
InChIKey: YMMUPXFLKLQXNZ-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 380.45, ALogP 4.01, HBA 4, HBD 1, PSA 72.11, QED 0.58
Compound (SMILES): Cc1c(Cc2cccc(Cl)c2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: XFVJNXLPCXULQQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.24, ALogP 3.67, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2
InChIKey: KYGWRYJIKUTQPQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 483.59, ALogP 4.08, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cccc(Cl)c2Cl)CC1
InChIKey: VCGICGNTRKSXRC-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 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.35, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): Cn1nccc1-c1nc2ccc(NC(=O)NCc3ccncc3)cn2n1
InChIKey: BMYQZNNIBQKDEI-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 348.37, ALogP 1.85, HBA 7, HBD 2, PSA 102.03, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC[C@@H]2CCCNC2)cc1
InChIKey: SGEXQIUVSGWABP-DURWQBQJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 547.72, ALogP 3.04, HBA 7, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): CC(C)n1cc(-c2nc3c(-c4ccc5c(c4)CCC[C@@H]5NC(=O)c4nc(C(C)(C)C)no4)ccnc3[nH]2)cn1
InChIKey: MKHCINHUUVRNIS-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 524.63, ALogP 5.56, HBA 8, HBD 2, PSA 127.41, QED 0.31
Compound (SMILES): COc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: WXHBVSNLIHAQDM-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 291.31, ALogP 2.33, HBA 6, HBD 0, PSA 79.42, QED 0.44
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)c1
InChIKey: FVIDBQQWZIIBHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccc3occc3c2)c1
InChIKey: QGOPXYUMUAWERV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 4.07, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cnn(C)c5)s4)cnc3c2)cn1
InChIKey: ZLGNPENTAIWGHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.45, ALogP 3.86, HBA 7, HBD 0, PSA 52.94, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc3ncccc3c2)C(=O)NC1=O
InChIKey: FYXCQTJVPMWKNZ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 345.36, ALogP 2.72, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CC5)c4c3)c[nH]c2c1
InChIKey: SPLOWPHDUHQFOW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 288.35, ALogP 3.99, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)nc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: DDAWKQKKVDLQTO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.49, ALogP 5.18, HBA 6, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): COc1nc(C2=NOC(C)(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: GFCBVQRSDFGQND-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.89, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): NCc1ccc(-c2ncc(OC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: AFZVKMQKLGJPLO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 4.66, HBA 6, HBD 2, PSA 86.2, QED 0.47
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: CVMPRXAQYSPHHD-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.47, ALogP 4.37, HBA 6, HBD 1, PSA 76.56, QED 0.57
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Oc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: IXRBJOUYPQNPBC-UYIBTEFRSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 512.36, ALogP 2.86, HBA 9, HBD 3, PSA 128.54, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CC12CCC(Oc1ccnc3ccccc13)CC2
InChIKey: SXWOWNPOPZQQMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 406.91, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.59