lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3cccc(N4CCc5ccccc5C4)n3)[nH]c2c1
InChIKey: XFXNOPJDCWHCHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated with enzyme for 20 mins followed by addition of Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.4, ALogP 5.21, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: ARQCHEKNTRDZOM-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 524.5, ALogP 5.23, HBA 6, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc5[nH]ccc45)ccc3s1)CCNC2
InChIKey: BCNXJZKXTQMPGD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 532.7, ALogP 4.78, HBA 8, HBD 4, PSA 103.96, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(Cl)cc2)n2cnnc2)cc1Br
InChIKey: YFUZAMRGRLYSPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.64, ALogP 4.07, HBA 6, HBD 0, PSA 77.09, QED 0.47
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(=O)OC)c2)cc1
InChIKey: ZGSSBYCXSLTZNR-NTEUORMPSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.54, ALogP 4.18, HBA 5, HBD 0, PSA 80.75, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2cccc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: SCUMUQJWOMCQLE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.55, ALogP 4.5, HBA 7, HBD 2, PSA 78.96, QED 0.48
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3cccc(F)c3)c(=O)c3ccccc23)cn1
InChIKey: VVLAVYITHHHPCS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 376.39, ALogP 3.17, HBA 5, HBD 1, PSA 68.92, QED 0.59
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)C1CCCCC1
InChIKey: OHOBMHFMBUQBLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.51, ALogP 3.8, HBA 6, HBD 2, PSA 77.99, QED 0.84
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccccc4Cl)CC3)nc2c1
InChIKey: BDZFLCRXNSMYNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 356.81, ALogP 3.03, HBA 5, HBD 1, PSA 75.6, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: CZBLATKIFSJNLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 3.17, HBA 6, HBD 2, PSA 103, QED 0.56
Compound (SMILES): Cc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KSNXZLQZGRKMPR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 208.27, ALogP -0.49, HBA 6, HBD 1, PSA 71.17, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1cc(C2CC2)nn1-c1ccccc1
InChIKey: ITYKRPLFDVLVSW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.56, ALogP 4.61, HBA 8, HBD 1, PSA 90.52, QED 0.28
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1ccncc1
InChIKey: DGUOKRNNOPGOGJ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.38, HBA 5, HBD 1, PSA 66.57, QED 0.87
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CEZXIEFPCJHPTG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.52, ALogP 1.38, HBA 7, HBD 1, PSA 108.6, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: PXOUYOAGOGYVFI-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.66, ALogP 5.79, HBA 3, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccncc4)S3(=O)=O)c(F)c2)CC1
InChIKey: LJNSCTQZFSUEAL-GAJHUEQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.58, ALogP 2.94, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Nc2cn(C)c(=O)c3ccccc23)C1
InChIKey: VQUJITBUYFXRCS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.41, ALogP 2.35, HBA 5, HBD 1, PSA 80.64, QED 0.86
Compound (SMILES): NC(=S)c1c[nH]c(=O)c(-c2cn(CCC(F)F)c3cc(CO)ccc23)c1
InChIKey: WBTOBRQSYGPTHO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 2.78, HBA 4, HBD 3, PSA 84.04, QED 0.58
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2F)O1
InChIKey: WWQYIMOINCSWFV-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIKey: ZZOMJYSAPLCXPF-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.73, ALogP 4.21, HBA 4, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: QHVJNXDWWWVMAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.86, ALogP 6.56, HBA 4, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc2c(c1)C(=O)OCC(C)(C)[C@]1(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]1OC(=O)CCCCCCC)C[C@H](CO)OC(=O)CCO2
InChIKey: RJJUCERLOXYSAO-IOYYGGBSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 746.93, ALogP 6.7, HBA 12, HBD 2, PSA 164.12, QED 0.08
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3Cl)CC2)CC1)c1cc(C2CC2)on1
InChIKey: BYGJQSBORWVELG-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.11, ALogP 4.08, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): Cc1cc2nccn2c2sc(C(=O)NC3CC3)c(N)c12
InChIKey: AYILEFPCZHBWSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.36, ALogP 2.33, HBA 5, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: DOHXNJZDPZLWAD-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.03, ALogP 7.29, HBA 3, HBD 1, PSA 49.77, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: RVUPMXHYNDJBJE-ZDGKEXRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 565.69, ALogP 3.27, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1
InChIKey: BRHPGJGDRPZCNS-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.53, ALogP 2.89, HBA 7, HBD 4, PSA 158.41, QED 0.1
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: ASRQPOVUNICLST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.56, ALogP 4.16, HBA 6, HBD 1, PSA 81.12, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)c5ccccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: FCHKQUZBYFBHFC-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.61, ALogP 4.03, HBA 8, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H]2C[C@H](n3nncc3C(C)(C)O)CN2C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(C)(=O)=O)cc2)(C(=O)C(N)=O)CC1
InChIKey: BJIATALCAQQTIP-ITHJLQSDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 755.94, ALogP 2.33, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4Cl)c3)sc2n1
InChIKey: PZZNZEQAYRZGGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(=O)(O)OC)c2)o1
InChIKey: BEAFZLZVAXIEQV-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.47, ALogP 2.25, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): N#Cc1ccc(C2=NCCN2c2cnccn2)cc1
InChIKey: FAZRTWSZKVZKTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 249.28, ALogP 1.62, HBA 5, HBD 0, PSA 65.17, QED 0.81
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: NCCCUONVHAETDD-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(S)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: GIVXBPLHAOSSOJ-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.62, ALogP 4.27, HBA 5, HBD 4, PSA 98.74, QED 0.09
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1
InChIKey: BVJSYGMPYOOWFS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 463.01, ALogP 4.9, HBA 7, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(C(F)(F)F)s1
InChIKey: HWRZXWHZZXASSV-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.33, ALogP 3.96, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): COCOc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc1
InChIKey: BRYAESXSIUGCBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3423 nM (pChEMBL 5.46999979019165)
Descriptors: MW 349.39, ALogP 3.08, HBA 5, HBD 2, PSA 100.46, QED 0.67
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O
InChIKey: AGRKCLJCARZVPL-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.4, ALogP 3.7, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: OUXTXYJFLXSRIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant his tagged HDAC6 expressed in baculovirus infected Sf6 insect cells using batcp as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14170 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.37, ALogP 0.53, HBA 5, HBD 5, PSA 119.56, QED 0.17
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc(Br)c3)cc2)CC1
InChIKey: PXPZIAFJNBFJPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 668.92, ALogP 7.23, HBA 6, HBD 0, PSA 81.5, QED 0.2
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(F)cc4)c3)sc2n1
InChIKey: ZYHQFFKCTUOYBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.62, ALogP 4.38, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3C3CC3)c(O)cc2Br)C1=O
InChIKey: LLNCGQQRIWORAU-WCSRMQSCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 477.34, ALogP 3.65, HBA 8, HBD 2, PSA 118.64, QED 0.63
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](COC(=O)NCc3ccccc3)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: ADEZOROBJJWSPE-SCIGEZKPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 767.87, ALogP 5.73, HBA 13, HBD 2, PSA 182.22, QED 0.12
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(C(F)(F)F)c1
InChIKey: FGUXLOSYHFVBRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 478.25, ALogP 6.89, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GVXQPFGBRSLMMB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.46, ALogP 1.35, HBA 8, HBD 1, PSA 115.32, QED 0.53
Compound (SMILES): CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2O[C@]3(C)CC[C@H]4C[C@@H]3[C@]2(C1=O)C4(C)C
InChIKey: PCGZKMMONATZSY-PXJLLHMESA-N
Target: T-type calcium channel alpha 1G subunit (SINGLE PROTEIN), Mus musculus
UniProt: Q27YN9
Assay: Agonist activity at mouse Cav3.1 expressed in HEK293T cells assessed as increase in current amplitude at holding potential of -100 mV by whole cell electrophysiological method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 500.68, ALogP 7.21, HBA 4, HBD 0, PSA 60.44, QED 0.18
Compound (SMILES): O=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: HJSHYSJMDZOUAB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.19, ALogP 3.26, HBA 6, HBD 4, PSA 133.16, QED 0.49
Compound (SMILES): O=C(NCc1cccnc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: JJOZPIHSEWAYOE-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.28, ALogP 1.77, HBA 6, HBD 2, PSA 110.05, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)[C@H](O)CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: LKHIHSHYTDXNHA-NEPFPANBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 484.55, ALogP 2.63, HBA 8, HBD 3, PSA 126.43, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3F)sc2n1
InChIKey: IDVZARGAVKYUDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 318.35, ALogP 4, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnc(C)o4)c(NCCN4CCOCC4)c3c2)cc1
InChIKey: POQMMYBPDFBLGW-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 4.01, HBA 8, HBD 1, PSA 85.54, QED 0.46
Compound (SMILES): CN(Cc1nc2ccccc2o1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: MDEHKLPLPNRLJY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.41, ALogP 4.47, HBA 6, HBD 0, PSA 67.94, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: IADKZDVCUPGHHG-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.56, ALogP 3.86, HBA 6, HBD 1, PSA 53.52, QED 0.56
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)CCC(=O)O)cc3)n(C)c2c1
InChIKey: PZFHVZQDLUUICO-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 9638 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.99, ALogP 3.84, HBA 6, HBD 2, PSA 122.54, QED 0.46
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC(N)=O)[C@H](C)C3)cnc12
InChIKey: HZQOQFVBTHBSHW-DUCQWWKISA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.53, ALogP 5, HBA 7, HBD 1, PSA 93.17, QED 0.45
Compound (SMILES): Cc1c(N2CCN(Cc3cccc4cccnc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: FQMPNGUOKMMCEE-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 646.69, ALogP 5.1, HBA 8, HBD 1, PSA 89.39, QED 0.24
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: NJYRGXRJNYQERA-QZMCZYPYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.9, ALogP -0.48, HBA 9, HBD 10, PSA 288.34, QED 0.05
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1
InChIKey: HVEABAGWWBLXHR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant full length human N-terminal GST-tagged C-terminal His6-tagged MEK1 expressed in Escherichia coli using myelin basic protein as substrate in presence of activated BRAF and ERK2 by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.44, ALogP 4.85, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncc(N6CCC(N)CC6)cn5)CC4)cc3n2)cc1Cl
InChIKey: DMMMMCICTHZWHD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.08, ALogP 3.72, HBA 10, HBD 1, PSA 97.28, QED 0.39
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIKey: BPCUCWYWVVQEIW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.84, ALogP 3.93, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): CN(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1nc2ccccc2s1
InChIKey: PDDCUGVNYUBVSB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.71, ALogP 5.14, HBA 9, HBD 2, PSA 83.04, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2coc3ccccc3c2=O)c1
InChIKey: YKBLHSCZIHPZSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CC[C@H]1C[C@H]2C[N@]3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-PHKAQXKASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: AZFISXVARSLZRE-ONTIZHBOSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of recombinant LZ-fused MALT1 (340 to 789 residues) (unknown origin) using Ac-LRSR-AMC as substrate by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.63, ALogP 1.56, HBA 6, HBD 4, PSA 157.92, QED 0.17
Compound (SMILES): Cc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1
InChIKey: YYLYKJYHHLLBEG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.33, ALogP 0.99, HBA 7, HBD 5, PSA 169.93, QED 0.35
Compound (SMILES): CC(O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YYFATUYLXDBXOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.31, ALogP 3.39, HBA 6, HBD 2, PSA 125.49, QED 0.41
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3Cl)c3ccc(C)cc23)CN1
InChIKey: QKLXECCUITXSOU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.89, ALogP 3.9, HBA 5, HBD 1, PSA 63.46, QED 0.74
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1cc2ccccc2nc1O
InChIKey: ASQIQOKLERWLJY-SXGWCWSVSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.29, ALogP 2.67, HBA 3, HBD 1, PSA 59.19, QED 0.36
Compound (SMILES): COc1ccnc2ccc(N(C)c3c(Cl)cccc3Cl)cc12
InChIKey: IQXIXPLQQDFASE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 333.22, ALogP 5.32, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ccc2N2CCCCC2)ccc1C
InChIKey: WAEPBKNAOMKRAT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 584.72, ALogP 5.72, HBA 8, HBD 2, PSA 99.27, QED 0.31
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIKey: ZBEKHFIPWNOGJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 384.82, ALogP 3.03, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c(C(=O)N3CCN(CCOc4cccnc4)CC3)cc12
InChIKey: WVUAUUZYSXNDLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CC1(C)O[C@@]2(C)CC[C@@H]1CC2OC1OC(CO)C(O)C(O)C1O
InChIKey: NWZYTZHMCGWGOF-HLIZFUEWSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of recombinant full length C-Myc/DDK-tagged human SYNJ2 expressed in HEK293T cells using PI(3,4,5)P3 as substrate incubated for 8 mins assessed as hydrolysis of PI(3,4,5)P3 to PI(3,4)P2 by fluorescence polarization assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.39, ALogP -0.46, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): COc1ccc(-n2c(CC#N)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: DDPIHYVFODKELW-ZSEKCTLFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1B receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 44436 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.87, ALogP 3.31, HBA 7, HBD 0, PSA 79.86, QED 0.62
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@]1(F)c1ccccc1.Cl
InChIKey: XIYFCBBJYLALPD-CLRXKPRGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.36, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)nccc4c3)n2)cc1
InChIKey: IXOUDONDEXADKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP 3.29, HBA 7, HBD 2, PSA 122.3, QED 0.49
Compound (SMILES): CNC1CCN(c2ncc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)cn2)CC1
InChIKey: HJHCWDXPRGPTRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 563.11, ALogP 3.98, HBA 10, HBD 1, PSA 83.29, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AXJYQEFCPXMBGY-ZVHZXABRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.4, ALogP 4.79, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNc1nc(NCc2ccc(=O)[nH]c2)c2nc[nH]c2n1
InChIKey: WQWIEBOTXKHVMY-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.47, ALogP 3.1, HBA 6, HBD 5, PSA 127.17, QED 0.28
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: PSKATDIUNRATCP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 640.71, ALogP 6.22, HBA 8, HBD 2, PSA 119.09, QED 0.18
Compound (SMILES): COC(=O)c1cncc(-c2ccc3[nH]c(CN)cc3c2)c1
InChIKey: XTGYVYMRBBJGBC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 281.31, ALogP 2.48, HBA 4, HBD 2, PSA 81, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cc1
InChIKey: ZVLRLPQCUOHCMB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.33, ALogP 5.72, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nn2c(F)ccc2c(=O)[nH]1
InChIKey: IGCZDRWLFVBIKH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.53, ALogP 3.29, HBA 8, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(Cl)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: NPBCILDTXSXRMM-VEXUSMLFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 634.09, ALogP 2.69, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): Cc1c(C(=O)N2CC3(CN(CC(F)(F)F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XNDXQCKAVJWXGF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.38, ALogP 0.84, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: ZXDKYJVGRKZNBY-MOCNZAGGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1556.75
Compound (SMILES): C/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: JCSKVYILHWHKEQ-SNAWJCMRSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.78, ALogP 2.1, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)c(C)cc3s1)CCNC2
InChIKey: MMEFONKACUQFMV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.65, ALogP 5, HBA 6, HBD 3, PSA 66.05, QED 0.48