lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNc2cnn(C)c(=O)c2Cl)cc1
InChIKey: OTFSEPHUVQXEQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.73, ALogP 2.35, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: POZXZCNVDXFDLQ-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.62, ALogP 1.17, HBA 8, HBD 2, PSA 142.32, QED 0.31
Compound (SMILES): CC(C)n1ncc2c(=O)n(Cc3ccc4c(c3)OCO4)c(N[C@H](C)c3ccc(Cl)cc3)nc21
InChIKey: NVVBZIPZXQRGQE-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.94, ALogP 4.78, HBA 8, HBD 1, PSA 83.2, QED 0.44
Compound (SMILES): Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: XZSSFXDJEXTEFD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.33, ALogP 1.87, HBA 5, HBD 2, PSA 85.31, QED 0.77
Compound (SMILES): Cc1cc(C(=O)C2C(=O)CC(C)CC2=O)c(C)c2c1S(=O)(=O)CCc1cn(C)nc1-2
InChIKey: LRPUYWBKBVKUHM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 428.51, ALogP 2.4, HBA 7, HBD 0, PSA 103.17, QED 0.54
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-KGQXAQPSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)[nH]c(=O)c2cc1F
InChIKey: ADFXQEFHUSWOKI-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 5.5, HBA 4, HBD 2, PSA 61.02, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(CCCCCC(=O)O)cc1
InChIKey: KAQXIJBXKXQTCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.23, HBA 4, HBD 1, PSA 72.56, QED 0.38
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1cccc(C)c1
InChIKey: AQWYCLGEYOTUCI-FIHZECKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 3759.2 nM (pChEMBL 5.420000076293945)
Descriptors: MW 509.76, ALogP 7, HBA 4, HBD 2, PSA 62.72, QED 0.26
Compound (SMILES): COc1ccccc1CN(C)CCCCC1OC(=O)c2cc(OC)c(OC)cc21
InChIKey: BREJGSHYRJMUSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.49, ALogP 4.23, HBA 6, HBD 0, PSA 57.23, QED 0.44
Compound (SMILES): C[N@+]12CC[C@H](CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIKey: BTKSBPWAJVEZMX-IPVKPVIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 355.43, ALogP 4.28, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(Oc1cc(-c2cccnc2)cnc1N)c1cc(F)ccc1Cl
InChIKey: LBVLZVFJUZLHKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.79, ALogP 4.66, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1
InChIKey: UDICMAIIKPJRQD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2cnc1F
InChIKey: YYXRWVBPYLEYBG-ZNZBMKLDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 617.02, ALogP 7.38, HBA 6, HBD 2, PSA 109.86, QED 0.23
Compound (SMILES): CC[C@@H]1c2cc(Cl)ccc2C(=O)N1c1cncc2c1CCC[C@H]2NC(C)=O
InChIKey: AHGMMDGLVYRHKC-RTBURBONSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NCCc1c[nH]c2c1C(=O)C(c1ccccc1)=CC2=O
InChIKey: WCSMWXYQYXBDMJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.42, ALogP 3.54, HBA 4, HBD 2, PSA 88.26, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccc2[nH]ccc2c1)c1nc2ccccc2[nH]1
InChIKey: VTXADACAMLMYTC-VXLYETTFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.32, ALogP 2.81, HBA 3, HBD 3, PSA 85.93, QED 0.4
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Cl)c(Cl)c3[nH]2)c1
InChIKey: UFCQZIPAEXVRNA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.41, ALogP 5.78, HBA 5, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(CO)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: HFHFKADRFFQQFW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)cn1
InChIKey: DIBRJQRBZLMFLS-HIFRSBDPSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 406.46, ALogP 2.24, HBA 5, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1F
InChIKey: AWXXKVKMFTUDKT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.32, ALogP 2.58, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1ncc(-c2nnc([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)[nH]2)n1C
InChIKey: KYFXPWHQMQKPPG-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.48, ALogP 4.33, HBA 5, HBD 1, PSA 79.7, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1-c1ccccc1
InChIKey: MKJAELIEDWRWAI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 182.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 303.36, ALogP 5.1, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): CC(C)n1ncc2c(=O)n(Cc3ccccc3)c(N[C@H](C)c3ccc(Cl)cc3)nc21
InChIKey: YRSSURDJVOVERY-MRXNPFEDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 421.93, ALogP 5.05, HBA 6, HBD 1, PSA 64.74, QED 0.47
Compound (SMILES): CCCC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)Nc3nnc(S(N)(=O)=O)s3)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: JKYUBDOQKGVDSH-OJYCWLPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 816.89, ALogP 1.74, HBA 19, HBD 5, PSA 315.66, QED 0.03
Compound (SMILES): CCNC(=O)c1ccc(-c2c(COC)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: HXGXBOFAVVCBGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.48, ALogP 3.87, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)OC3CCCC3)(C1)C2
InChIKey: QOKNOQPGZYWBLN-JYMLRBTQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 360.43, ALogP 3.99, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COC(=O)c1cccc(-n2cc(COc3ccccc3)nn2)c1
InChIKey: JIKZXQNNTHXCBQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 309.32, ALogP 2.63, HBA 6, HBD 0, PSA 66.24, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: AXQYNKRKGKQLMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 473.5, ALogP 5.96, HBA 5, HBD 1, PSA 66.53, QED 0.4
Compound (SMILES): COc1cccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)c1
InChIKey: MLFJUBNESDQKEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 504.55, ALogP 4.23, HBA 7, HBD 2, PSA 118.86, QED 0.27
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIKey: DHGXBHJKUXTFTF-AATRIKPKSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.28, ALogP 2.91, HBA 6, HBD 2, PSA 109.9, QED 0.29
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(Cl)c3Cl)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: HHVHDSBCDPXJJL-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 512.51, ALogP 7.31, HBA 4, HBD 1, PSA 29.43, QED 0.37
Compound (SMILES): O=C(O)CC[C@@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: ORULLWIUUKQDDN-OALUTQOASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.43, ALogP 3.04, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c(C)c1
InChIKey: IYOJJZIGWYZBFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 18.08 nM (pChEMBL 7.739999771118164)
Descriptors: MW 329.38, ALogP 2.67, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ncn1
InChIKey: DFDYZMPSJAFILL-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3ccc(O)cc3)s2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIKey: TYTYBKRSGLIEGE-ZSOIEALJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.34, ALogP 5.11, HBA 7, HBD 2, PSA 87.47, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: BBLVFPOHOSTURO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.89, ALogP 4.76, HBA 6, HBD 2, PSA 62.31, QED 0.65
Compound (SMILES): CC(C)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: MCHRKVXBQZCNCL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 317.35, ALogP 3.17, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC(C)C)cc3F)[C@H](C)C2)c(F)c1
InChIKey: WMJSEEKCNGPSBH-HZPDHXFCSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.49, ALogP 4.14, HBA 4, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DAPGTEFWLXXRFD-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: QXLVHVOZQMMQLQ-QHAWAJNXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.5, ALogP 3.01, HBA 5, HBD 2, PSA 115.22, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: ZYFYPIMZQTVBKH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.37, ALogP 3.36, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(C(=O)O)c2)oc2ccccc12
InChIKey: MFXWMKXQANYMIV-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 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): O=C(O)c1c[nH]c(C(F)(F)F)c1
InChIKey: DBYKUYDFJNYQBH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.1, ALogP 1.73, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccc(OC)cc1
InChIKey: BXYNTUFNMZMGBI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)c(N)c21
InChIKey: HVLGCDPLUMOHLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.8, ALogP 1.36, HBA 7, HBD 2, PSA 101.96, QED 0.67
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(Br)cc(Br)c1)NO
InChIKey: OMDYXKRBVJJEEK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.09, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): NC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=C1CC(CS)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: GOHFQXMPJIDDPG-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 290.17, ALogP 2.8, HBA 3, HBD 1, PSA 37.38, QED 0.67
Compound (SMILES): Cc1cc(F)ccc1Cn1ccc2c(NS(C)(=O)=O)cc(-c3cn(C)c4c(=O)[nH]ccc34)cc21
InChIKey: DFOCKLSMEOOSNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.55, ALogP 4.36, HBA 5, HBD 2, PSA 88.89, QED 0.39
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](n5cc(-c6ccccc6)nn5)C4)cc(C)nn23)cc1OC
InChIKey: KAMWZROKUBNTKY-JOCHJYFZSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.59, ALogP 4.74, HBA 9, HBD 0, PSA 82.6, QED 0.34
Compound (SMILES): Cc1nc2ncc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C
InChIKey: UGBYLWDWCJRCLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 391.26, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: OQFCHSFVWSLDAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.55, ALogP 4.27, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: IRJOKJPQGIVTDC-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 incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.11, ALogP 1.5, HBA 7, HBD 4, PSA 121.59, QED 0.22
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: HQRFZVMMLKMRQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.87
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: YYHSDXRKBYKGQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.46, ALogP 3.82, HBA 4, HBD 1, PSA 47.72, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC3(CC2)CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: YJIPCXIADKJOPF-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 657.56, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.37
Compound (SMILES): Cn1c(NC(=O)c2ccccc2)cc2sccc21
InChIKey: VOPVRUQAVASRLB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.49, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DCTMIGSURROPEC-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 704.6, ALogP 4.37, HBA 8, HBD 2, PSA 120.94, QED 0.35
Compound (SMILES): COc1c(C#N)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1
InChIKey: XJOGEHPRWJSAKP-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.4, ALogP 3.77, HBA 7, HBD 0, PSA 93.27, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](Oc3c(O)cc(O)cc3/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2O)ccc1O
InChIKey: VRCBLTQKNKWOSG-YVNDVNPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 582.56, ALogP 2.13, HBA 12, HBD 7, PSA 195.6, QED 0.11
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=O)c2O)cc1
InChIKey: SBNJLCGGXDHCIH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.36, ALogP 3.14, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): Cn1c(-c2nc(C3CCC3)cn2CCOc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: NQNCYOLLDZOUKP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 476.65, ALogP 5.58, HBA 7, HBD 1, PSA 53.24, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccc(OCCCCc3ccccc3)cc2)n[nH]1
InChIKey: COKGTVZOSVRJGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.65, ALogP 7.85, HBA 4, HBD 2, PSA 80.14, QED 0.16
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cccc(F)c2O)oc2cccc(O)c12
InChIKey: NANZDJAFFPBDGS-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 328.3, ALogP 3.06, HBA 5, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(Cl)c1
InChIKey: XWVIZUMXGDTWIQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)nc21
InChIKey: WHPKIATWFBOUHJ-CVEARBPZSA-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 calcium 6 dye-based FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.44, ALogP 4.24, HBA 8, HBD 1, PSA 111.17, QED 0.49
Compound (SMILES): O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1onc2c1CCCC2
InChIKey: YKFYXPVYBZXGSY-INIZCTEOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli expression system using dihydroorotic acid as substrate by DCIP assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RUWAAQBZQPNTKA-RSGBUPOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C2CC2)c1F
InChIKey: YOMSYLISCZDKGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.31, ALogP 3.81, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): c1ccc2cc(-c3cnc(COCc4ccncc4)[nH]3)ccc2c1
InChIKey: KKIWRMISVCTFEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.38, ALogP 4.34, HBA 3, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2ncc(-c3ccccc3)s2)cc1N1CCOCC1
InChIKey: MZNISHKQAKRHPP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 486.98, ALogP 4.66, HBA 7, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): Cc1csc(-c2cc(NC(=O)c3ccc(OCc4ccccn4)cc3)c(C)cc2C)n1
InChIKey: JRSCPBAQPXXZTE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.55, ALogP 5.96, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cc1cc(C)c2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YSMGSTZYRIWGHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.58, ALogP 5.09, HBA 5, HBD 3, PSA 86.88, QED 0.39
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: PNRHMOVZQJTUAF-HJJDGDTKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 121.66 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.61, ALogP 0.12, HBA 7, HBD 3, PSA 150.1, QED 0.33
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1cccc(N(C)C)c1
InChIKey: IEXUNTOHUIKCDV-XFZBOOCUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 29616.6 nM (pChEMBL 4.53000020980835)
Descriptors: MW 538.8, ALogP 6.76, HBA 5, HBD 2, PSA 65.96, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N2CCOCC2)CC1
InChIKey: KWXOYZWLOJJEFD-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.48, ALogP 5.32, HBA 8, HBD 2, PSA 113.88, QED 0.38
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@@H](O)[C@H](F)[C@H]2[C@@H]1CCCB(O)O
InChIKey: XHTFRXDGTZYREP-JWOHBHDZSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 289.11
Compound (SMILES): COC(=O)[C@@H]1C/C(=C\NCc2ccc(Cl)cc2Cl)C(=O)N1C(=O)OC
InChIKey: OZRWVOAGWOSRQI-FROQITRMSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 4267 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.22, ALogP 2.51, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Cn1c(-c2nc3ccccc3[nH]2)cc2sccc21
InChIKey: RGUJLAZPBWUJFD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 3.78, HBA 3, HBD 1, PSA 33.61, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KOFMFRQCGVRMQO-CEWLAPEOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): NS(=O)(=O)CCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: MYJXMCWXQKZHJB-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 incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.25, ALogP 1.31, HBA 8, HBD 4, PSA 155.73, QED 0.17
Compound (SMILES): CCCCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIKey: DPSIRDSGFAKFJF-XMTFNYHQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.5, ALogP 1.67, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CC1
InChIKey: ARKNMTZXEWXLAA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.42, ALogP 0.5, HBA 5, HBD 0, PSA 91.83, QED 0.72
Compound (SMILES): C[C@@]12C[C@@H]1CC(COc1ccc(Cl)nc1)N2.Cl
InChIKey: REOJUEVXTOFZIH-XPVGXOBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6881.3 nM (pChEMBL 5.159999847412109)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3cccc(Cl)c3Cl)o2)cc1
InChIKey: JOJDXUSYEIHKIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 20.59 nM (pChEMBL 7.690000057220459)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccco1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: SPELENDMIHCJDM-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 275.22, ALogP 2.5, HBA 6, HBD 2, PSA 113.81, QED 0.29
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: YCGRMCDZLOYNKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.51, ALogP 4.72, HBA 7, HBD 3, PSA 101.3, QED 0.33
Compound (SMILES): CC1CCCCC1NC(=O)NCCCc1nnc(C2CC2)n1-c1ccccc1
InChIKey: VLTXLMXITFPPQX-UHFFFAOYSA-N
Target: Mitofusin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95140
Assay: Activation of human Mitofusin-2 expressed in MEF cells assessed as enhancement of mitochondrial elongation and polarization measured after 48 hrs by Hoechst staining based confocal microscopy analysis
Measurement: EC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.52, ALogP 3.96, HBA 4, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cc1c(C(=O)O)cc(C(F)(F)F)n1Cc1ccccc1
InChIKey: XLSUVSPYZDJOJG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.25, ALogP 3.56, HBA 2, HBD 1, PSA 42.23, QED 0.94
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@H](c2cccc(C)c2)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
InChIKey: KREDZWRSCHANBX-BVRKHOPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.55, ALogP 6.09, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCN2/C(=C\C=C\C=C\C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C(C)(C)c3ccccc32)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: PVBOICHXQQRFAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 900.17, ALogP 10.63, HBA 7, HBD 2, PSA 130.46, QED 0.03
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2nc(-c3ccccc3)c(C3CCCCC3)nc2c1
InChIKey: GNGRMKGMEYDKGZ-MUUNZHRXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.62, ALogP 5.96, HBA 5, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Br)cc1
InChIKey: UXVIUVUJSGLXAL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.28, ALogP 3.7, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): NC(=O)Cn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: FJOYIFZDGDWQJM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.26, ALogP 2.54, HBA 3, HBD 2, PSA 76.7, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCOCC2)cc1OC
InChIKey: IZCANRPFPVWXMP-JGGPRTMHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase expressed in Sf9 cells using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hrs by spectrophotometeric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.54, ALogP 1.69, HBA 8, HBD 2, PSA 132.55, QED 0.26
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCC(N3CCOCC3)CC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: CYMQUSNSPXRUKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 529.67, ALogP 3.72, HBA 9, HBD 3, PSA 102.43, QED 0.34
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(C(C)(C)C)cc3)cc2oc1=O
InChIKey: BDXZEZPZMYUKGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 502.57, ALogP 4.28, HBA 7, HBD 2, PSA 110.77, QED 0.37
Compound (SMILES): CCNC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: YAJNJHXZEKHGCZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 3.39, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: ZNXHAVABCOJKCG-IYBDPMFKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.55, ALogP 3.75, HBA 8, HBD 3, PSA 94.65, QED 0.54