lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C3CO3)nc2)c1Cl
InChIKey: ZPFOOLKMDLORHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.36, ALogP 4.77, HBA 8, HBD 2, PSA 107.13, QED 0.4
Compound (SMILES): Nc1nn2cccnc2c1C(=O)Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F
InChIKey: XHIOCQXKIGYBIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 419.78, ALogP 3.21, HBA 7, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccnc(OC)c3)ccc12
InChIKey: LEJBTXVALZBVTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 413.44, ALogP 4.01, HBA 5, HBD 3, PSA 109, QED 0.41
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)cc1-c1ccc(Cl)cc1
InChIKey: LGCYIFSJNVXNBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccc(OCc3cn(CCOCCOCCOCCOCCOCCn4cc(COc5ccc(-c6ccc(C(=O)NCCCCN(CCC)C7Cc8ccccc8C7)cc6)cc5)nn4)nn3)cc2)cc1)C1Cc2ccccc2C1
InChIKey: VLBMGXWHOLLSJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R isoform 2 stably expressed in HEK293 cells assessed as inhibition of forskolin-induced increase of cAMP accumulation preincubated for 10 mins followed by forskolin addition by Glosensor cAMP reagent based luminescence assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1293.67
Compound (SMILES): Cc1cc(C)cc(C(=O)N(Cc2ccc(C(=O)NO)cc2)Cc2nnnn2Cc2ccccc2)c1
InChIKey: VWJAMIITTHBSGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.53, ALogP 3.3, HBA 7, HBD 2, PSA 113.24, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: RFIAJKVCYHULHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 702.76, ALogP 6.38, HBA 10, HBD 2, PSA 147.18, QED 0.12
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)C(c2ccccc2Cl)C1
InChIKey: VQYZLKQTQKEZPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 496.35, ALogP 5.29, HBA 6, HBD 0, PSA 77.04, QED 0.38
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: OBIFLVXHXRJOKM-FQRJWFRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.49, ALogP 4.24, HBA 6, HBD 1, PSA 84.29, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(N)c3)oc12
InChIKey: DKDLORLKLFRFBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(O)c3)oc12
InChIKey: SXIACZXXBHCKIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)nc2[nH]nnc12
InChIKey: TZDLSKBJLHUIFS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 255.28, ALogP 0.97, HBA 6, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): Cn1ncc2c(-c3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)nc(N)nc21
InChIKey: RFCVWOOXKULKRR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.47, ALogP 3.18, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZIKAGOBNORGDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta1 integrin (unknown origin) expressed in CHO cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): NC(=O)c1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIKey: IERFGLSPELTWBZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 924 nM (pChEMBL 6.033999919891357)
Descriptors: MW 467.53, ALogP 1.88, HBA 9, HBD 3, PSA 148.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCCC4)CC3)nc12
InChIKey: PXQXDMUWJOWRNY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.49, ALogP 3.98, HBA 8, HBD 0, PSA 92.02, QED 0.55
Compound (SMILES): O=C(CCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: ZAHVCKUODLXWOI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected Sf9 insect cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 333.77, ALogP 3.42, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cn[nH]c4)cn4nccc34)cn2)C[C@H](C#N)C1
InChIKey: HAOJZJBZTKOEDO-HJGJAMNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: OXDCXEIDFKATID-QMMMGPOBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.3, ALogP 1.18, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: NLGGKCSBKPXZNI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 7431 nM (pChEMBL 5.130000114440918)
Descriptors: MW 441.48, ALogP 2.99, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccco1
InChIKey: XSJNYKSOKXGHIE-CSKARUKUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QUAACMKIRHXEPE-AESFTPQLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2cnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c1
InChIKey: CCZZWYVXFVNTJG-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 516.61, ALogP 7.04, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: PMYDDALNNRJAMC-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.54, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: HXWPNVVSLDCVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 438.53, ALogP 1.39, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: NXSGRMYAOVMFNB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.5, ALogP 5.35, HBA 4, HBD 3, PSA 99.35, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3n2)c1
InChIKey: JDCFUAOTTJAXJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.55, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIKey: UMHLLKXJIRFELE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.18
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2cccc(Br)c2)=CC1=O
InChIKey: LGOLIDDZNWEXAN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.16, ALogP 2.4, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: BUIKQPWVHPFFNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.56, ALogP 5.2, HBA 7, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): C[C@H]1C=C(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C
InChIKey: NBZOFTWCMCHMEK-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12
InChIKey: LKBSRDKXQBJKNA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.47, ALogP 1.2, HBA 7, HBD 5, PSA 160.7, QED 0.36
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: PNADDTDDDSRCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 2.38, HBA 7, HBD 1, PSA 117.54, QED 0.73
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: JJRFJUFJOWCJMW-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2761 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.38, ALogP 3.14, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: IFPOCFWAOVVNBY-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 621.67, ALogP 5.12, HBA 10, HBD 2, PSA 113.33, QED 0.28
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZPTHNDIZFBPILS-KEOOTSPTSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 639.71, ALogP -2.39, HBA 9, HBD 9, PSA 255.07, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
InChIKey: URCGWSTZPKYWPL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition by liquid scintillation counting method
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 579.45, ALogP 4.94, HBA 7, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc(OC)c1OC
InChIKey: GFDYOHXOZOXYQL-QPJJXVBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 1, PSA 100.16, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
InChIKey: SNAVGSHSMXDKPJ-UXBLZVDNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.32, ALogP 3.85, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5[N+](=O)[O-])ccc34)CC2)cc1
InChIKey: FHDADFAHPAARAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 4.61, HBA 8, HBD 0, PSA 98.29, QED 0.2
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO
InChIKey: KCZRMEPZYCDOQR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6439 nM (pChEMBL 5.190000057220459)
Descriptors: MW 502.55, ALogP 2.3, HBA 10, HBD 3, PSA 134.86, QED 0.19
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-UMYBCCRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccccn2)cc1
InChIKey: GBFFWRFORABLCP-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: QPXFNSNFPVFVKG-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1149.74
Compound (SMILES): C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: QLAGPFKIMLOXSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.59, ALogP 5.7, HBA 4, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): CC(C)OP(=O)(CO[C@H](CO)Cn1sc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1=O)OC(C)C
InChIKey: JJYFEURMOQLLPV-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.62, ALogP 5.04, HBA 11, HBD 2, PSA 138.21, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIKey: WTOFQRBQXZWANG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.46, ALogP 3.98, HBA 6, HBD 0, PSA 77.04, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: GLGYMZKUPGGWBZ-BWIAYAQTSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 transfected in CHO-K1 cells co-transfected with pCRE-beta-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3813.5
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: BRISALGJKGCDGB-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as amount of cysteine produced using O-acetyl-L-serine as substrate incubated for 12 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.36, ALogP 4.4, HBA 3, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccc(F)cc1)cn2CCCCCC(=O)NO
InChIKey: YEDCLHGFPJLRAZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 463.55, ALogP 5.9, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BXHBEDYMTAULCE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 550.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 353.47, ALogP 3.43, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): CNCC(=O)NC1=CC2C(=O)c3ccc(NC(=O)CNC)cc3C(=O)C2C=C1
InChIKey: YMWIJQUKVDHYIL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human His-tagged PRMT3 expressed in Escherichia coli BL21 (DE3) using biotin-labeled SMD1 as substrate incubated for 10 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 382.42, ALogP 0.25, HBA 6, HBD 4, PSA 116.4, QED 0.56
Compound (SMILES): O=C(NCCCCC(C(=O)NO)c1ccccc1)c1ccccc1O
InChIKey: OCTNZCBFGCCRKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.39, ALogP 2.58, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): Cc1cc(NC2CCc3cc(F)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: CVWRIJKCARXPJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.37, ALogP 3.65, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PQBREZGPWVFSIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1025.07
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncccc24)C3)nc1C(F)(F)F
InChIKey: SJQFBBFEPIQMHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.47, ALogP 2.8, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): Cc1cc(-c2ccnc3[nH]ncc23)cnc1OCC12CCC(O)(CC1)CC2
InChIKey: LOAJWCCLCQRBIH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.79, HBA 5, HBD 2, PSA 83.92, QED 0.74
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: NLEBZXVIMZTANW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): Cc1cnc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)o1
InChIKey: SROUOEJFTREOCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 617.68, ALogP 4.72, HBA 9, HBD 2, PSA 154.2, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GSEMBIOOQOHPMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.65, ALogP 2.75, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): Cl.Oc1ccc(/C(=C(\CCCF)c2ccccc2)c2ccc(C3CNC3)cc2)cc1
InChIKey: CGSSLFWUOMOCPC-BTKVJIOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.5, ALogP 5.79, HBA 2, HBD 2, PSA 32.26, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: OIEVKRWAKSOSSP-FQNIVUSTSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 716.88, ALogP -0.58, HBA 10, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccc(OC)cc1
InChIKey: PKWLRNBJYNVMTJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3061.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.42, ALogP 3.58, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIKey: KTFPOWZNINMQLA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 361.79, ALogP 1.43, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): N#Cc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(C2CC2)c1O
InChIKey: HJNASESSRLKUIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.39, ALogP 2.53, HBA 5, HBD 1, PSA 98.47, QED 0.89
Compound (SMILES): CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
InChIKey: CJWBPPWAPHJBEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.38, ALogP 4.94, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FMOBKUHELCHCKY-KALAAKLTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 4925.58
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1COC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DOGJGYGQVXVFTC-ROUUACIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.34, ALogP 2.44, HBA 5, HBD 2, PSA 92.86, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 496.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CC[S+]([O-])CC3)cc2)n1
InChIKey: QZWRXBLAOPTWIV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 473.6, ALogP 4.73, HBA 7, HBD 1, PSA 97.13, QED 0.39
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: ICHCXQHWTRNWIJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: QFOYPGLCAPECCY-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.53, ALogP 2.31, HBA 10, HBD 2, PSA 122.83, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(OC)c4)cc3C2)c1
InChIKey: UQMQNSCNXGOFFT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 405.45, ALogP 4.19, HBA 5, HBD 1, PSA 72.92, QED 0.7
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5ccncc5[nH]4)c3n2)c1)C1CCCC1
InChIKey: VXHLWTDOQNXFPD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.48, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIKey: DONNAKRKYALRDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 427.97, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])Oc1c2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2nn1C
InChIKey: KNLBVCXCQXXYIW-BMSJAHLVSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 529.45, ALogP 4.59, HBA 9, HBD 0, PSA 93.29, QED 0.27
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): Cc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: JPHBVMZIGZWADC-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.51, ALogP 4.78, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)ccn2)C1
InChIKey: SFJPXLFAVIITJQ-DLBZAZTESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.51, ALogP 3.16, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(COC(=O)C(C)C)CC3)nc12
InChIKey: XKFQCJWPSZBRAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.44, ALogP 3.51, HBA 7, HBD 0, PSA 89.51, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: VYRQUFIJZVTINC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.35, ALogP 0.69, HBA 7, HBD 1, PSA 125.01, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)OC
InChIKey: ZUJNWRAQDSOTQS-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.44, ALogP 3.29, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: XYGKXJMVLXBHIE-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): Cn1nc2c(c1-c1noc(-c3ccccc3)c1C(F)(F)F)CCc1cc(CN3CC(C(=O)O)C3)ccc1-2
InChIKey: FQYNKXFGKCLGCP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 508.5, ALogP 5.04, HBA 6, HBD 1, PSA 84.39, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CN=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PEDLBCRPVDJPRL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.45, ALogP 0.78, HBA 11, HBD 4, PSA 137.91, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3cc(C)c4n(c3=O)C3(CCCCC3)NC4=O)ncn2)CC1
InChIKey: ZAYMIFRCEPHPHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.53, ALogP 1.72, HBA 8, HBD 2, PSA 112.46, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: FQSIZHDZZSZOAZ-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 479.6, ALogP 4.66, HBA 5, HBD 2, PSA 101.88, QED 0.46
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: WTAGZKRPXFDEPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 435.59, ALogP 4.57, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): CCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: UAUJWWSLMLHKTH-SVBPBHIXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human C-terminal His-tagged SIRT2 (50 to 356 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(pro)-AMC (oxo-11) as substrate by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 579.77, ALogP 4.51, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)ncn1C)CCC(=O)O
InChIKey: MRAANPJMJVOBSF-HMMYKYKNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.54, ALogP 6.13, HBA 5, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc([N+](=O)[O-])cc1
InChIKey: MMSMMOXZBZCHLO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 320.26, ALogP 1.95, HBA 7, HBD 0, PSA 107.99, QED 0.41
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2cc(Cl)ccn2c1=O
InChIKey: ZUUCBWJDNLSDEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 553.02, ALogP 5.04, HBA 6, HBD 3, PSA 122.59, QED 0.28
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1
InChIKey: KXCYRGBKUKXINQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CN1CCCCN(C)c2nccc3[nH]c(nc23)-c2c[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIKey: RSAWBXVHWNNICD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.55, ALogP 4.83, HBA 5, HBD 2, PSA 76.73, QED 0.36
Compound (SMILES): O=C(c1cc(O)c(-c2cccc(CO)c2)c(O)c1)c1cccs1
InChIKey: XELNQBYHIYPPJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 8383 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.37, ALogP 3.55, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4cccs4)c3c2)ccc1=O
InChIKey: LUBQVUAOCSCIIB-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full-length recombinant N-terminal His-tagged BRD4 (2 to 1362 residues) expressed in Sf9 cells using histone H4 peptide containing acetylated lysine residues as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Alphascreen assay based TR-FRET analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 542.67, ALogP 4.27, HBA 10, HBD 1, PSA 98.3, QED 0.34