lovingscience/chembl-v37-raw-activities huggingface dataset:
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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 293.33, ALogP 1.87, HBA 5, HBD 2, PSA 85.31, QED 0.77
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 355.43, ALogP 4.28, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1
InChIKey: UDICMAIIKPJRQD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli 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 assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): CC[C@@H]1c2cc(Cl)ccc2C(=O)N1c1cncc2c1CCC[C@H]2NC(C)=O
InChIKey: AHGMMDGLVYRHKC-RTBURBONSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccc2[nH]ccc2c1)c1nc2ccccc2[nH]1
InChIKey: VTXADACAMLMYTC-VXLYETTFSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.81, HBA 3, HBD 3, PSA 85.93, QED 0.4
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 1b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 659.67, ALogP 4.49, HBA 9, HBD 2, PSA 147.63, QED 0.24
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 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 446.48, ALogP 4.33, HBA 5, HBD 1, PSA 79.7, QED 0.65
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 human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 360.43, ALogP 3.99, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1cccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)c1
InChIKey: MLFJUBNESDQKEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cells measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 315.28, ALogP 2.91, HBA 6, HBD 2, PSA 109.9, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c(C)c1
InChIKey: IYOJJZIGWYZBFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
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): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: BBLVFPOHOSTURO-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.89, ALogP 4.76, HBA 6, HBD 2, PSA 62.31, QED 0.65
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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.51, ALogP 2.59, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: ZYFYPIMZQTVBKH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
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 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 hydration assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, 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), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki = 31800 nM (pChEMBL 4.5)
Descriptors: MW 424.09, ALogP 2.94, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: OQFCHSFVWSLDAO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 556 nM (pChEMBL 6.25)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
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-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 657.56, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.37
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 human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.4, ALogP 3.77, HBA 7, HBD 0, PSA 93.27, QED 0.52
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=O)c2O)cc1
InChIKey: SBNJLCGGXDHCIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 3.14, HBA 5, HBD 3, PSA 87.14, QED 0.69
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(Cl)c1
InChIKey: XWVIZUMXGDTWIQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 528.44, ALogP 4.24, HBA 8, HBD 1, PSA 111.17, QED 0.49
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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 883.03, ALogP -4.07, HBA 12, HBD 18, PSA 440.77, QED 0.02
Compound (SMILES): c1ccc2cc(-c3cnc(COCc4ccncc4)[nH]3)ccc2c1
InChIKey: KKIWRMISVCTFEY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
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): Cc1cc(C)c2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YSMGSTZYRIWGHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (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): 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.25, ALogP 1.31, HBA 8, HBD 4, PSA 155.73, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3cccc(Cl)c3Cl)o2)cc1
InChIKey: JOJDXUSYEIHKIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 5.03 nM (pChEMBL 8.300000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
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 EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.51, ALogP 4.72, HBA 7, HBD 3, PSA 101.3, QED 0.33
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 900.17, ALogP 10.63, HBA 7, HBD 2, PSA 130.46, QED 0.03
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Br)cc1
InChIKey: UXVIUVUJSGLXAL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 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 = 158.49 nM (pChEMBL 6.800000190734863)
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: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.26, ALogP 2.54, HBA 3, HBD 2, PSA 76.7, QED 0.78
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cnn(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: ONNBAIYKHCDJOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.61, ALogP 3.2, HBA 7, HBD 5, PSA 158.21, QED 0.14
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl
InChIKey: QFTKYJVUSSEJCS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.9, ALogP 3.73, HBA 7, HBD 3, PSA 78, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)C4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: MOUJEPHEVLTVGE-UGKGYDQZSA-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 = 83.65 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.64, ALogP 0.69, HBA 6, HBD 3, PSA 123.84, QED 0.49
Compound (SMILES): N=S1(=O)CC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: IZFWCQWBJATDGT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.24, ALogP 2.06, HBA 8, HBD 4, PSA 136.49, QED 0.26
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3cccc(C)c3F)C3CCCCC3)CC2)C1=O
InChIKey: VEUHXNSTBPQLMM-MUUNZHRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 577.7, ALogP 3.23, HBA 5, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): CN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YIBFCBAFHNFNGC-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CN(c1ccnc(Nc2ccc(C(N)=O)cc2)n1)C1CCCCC1
InChIKey: IXHHBCLGJOFBRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.42, ALogP 3.09, HBA 5, HBD 2, PSA 84.14, QED 0.88
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)nc1)c1ccccc1
InChIKey: OXHBDBQLFLEDPO-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 548.65, ALogP 4.34, HBA 8, HBD 2, PSA 91.73, QED 0.26
Compound (SMILES): CC(C)CNc1ncc(Br)n2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: NBAXGQMDAKCKIW-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.33, ALogP 4.12, HBA 5, HBD 2, PSA 71.32, QED 0.62
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZWGCULJAABCIOL-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.4, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4cccc5[nH]ccc45)cc3c2=O)c1
InChIKey: KWTDNXQTKUOXLE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.46, ALogP 4.66, HBA 5, HBD 1, PSA 59.91, QED 0.49
Compound (SMILES): Nc1cc(-c2cc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc3s2)ccn1
InChIKey: NVCOFSKWCYVDML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.4, ALogP 4.17, HBA 6, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1
InChIKey: IQWAOZKOMILBHW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.45, ALogP 4.84, HBA 5, HBD 0, PSA 54.72, QED 0.54
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccccc3)nn2)CC1
InChIKey: CXPCCLCRWYXEET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 2.96, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1sc(S(C)(=O)=O)c2c1CCC(F)(F)[C@H]2O
InChIKey: QFZKXBTWZMBVOS-NSHDSACASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2-alpha in human 786-0 cells cells harboring HRE-Luc2P reporter construct incubated for 48 hrs by ONE-Glo EX reagent based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.39, ALogP 3.19, HBA 6, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIKey: BNJIGTSAPAJMFC-XMMPIXPASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.51, ALogP 3.26, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C(N)=O)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: ITYUECZHKMAVFV-GDRILBJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.52, ALogP 4.1, HBA 5, HBD 1, PSA 98.83, QED 0.6
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@@H](N3CC(F)(F)C3)CC2)c2ccccc12
InChIKey: BCHJJNDCXDPXQJ-NRSPTQNISA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 542.7, ALogP 5.67, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXFKGTAATGRBOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.51, ALogP 2.49, HBA 6, HBD 1, PSA 53.4, QED 0.81
Compound (SMILES): CC(C)N(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C(C)C
InChIKey: HABOMKNAZYAITH-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 647.57, ALogP 5.11, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): O=C(CS)Nc1ccc(Cl)c(Cl)c1
InChIKey: OXXGBQLQQBKIJO-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin) using fluorocillin as substrate by measuring difluoro-fluorescein formed using fluorescence plate reader method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 236.12, ALogP 2.86, HBA 2, HBD 2, PSA 29.1, QED 0.76
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cnoc2C)[nH]1
InChIKey: RVTQYDDCOIFTGY-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.51, ALogP 4.76, HBA 7, HBD 2, PSA 119.92, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1CC(=O)O)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: IUCDPNZYVBZPMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.49, ALogP 3.79, HBA 8, HBD 1, PSA 116.04, QED 0.43
Compound (SMILES): CCO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: JSQMNTWGQUIWQT-OFVILXPXSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of serine protease factor B in 50% human whole blood assessed as reduction in alternative pathway-mediated membrane attack complex formation pre-incubated for 15 mins before activated zymosan A stimulation for 50 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.56, ALogP 5.79, HBA 3, HBD 2, PSA 65.56, QED 0.5
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(F)cc1
InChIKey: PNIOHJAPIAMUST-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.39, ALogP 3.4, HBA 5, HBD 0, PSA 44, QED 0.57
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21
InChIKey: HUUKPOHMRUELFJ-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.47, ALogP 4.69, HBA 8, HBD 1, PSA 102.55, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3cccc(Cl)c3)o2)cc1
InChIKey: JIOIOVNQOASLBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(c5ccccc5)C4)CC3)c12
InChIKey: RIIYNCQLNSUQAF-FWNKOSSWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.54, ALogP 4.24, HBA 3, HBD 2, PSA 81.85, QED 0.66
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GZKUICXWEXXVBN-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.95, ALogP 5.07, HBA 5, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C2=C1CCCC2=O
InChIKey: VVPQPGOKTGNGKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 482.41, ALogP 6.62, HBA 4, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: JTUDWDHZMRIJHW-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.65, ALogP 5.43, HBA 5, HBD 2, PSA 70.13, QED 0.4
Compound (SMILES): O=C1c2cc(F)c(Cl)cc2CCN1c1cccnc1
InChIKey: ZSIUERQNYNQVFM-UHFFFAOYSA-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 276.7, ALogP 3.08, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)c2cc(O)cc(O)c2o1
InChIKey: JTMLVAWTQJIGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 22173 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): CC[C@@H](c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)N(C)C(=O)c1cc(C)ccc1OC
InChIKey: GZTQHVZTBKVBNN-PXNSSMCTSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 3.12, HBA 7, HBD 1, PSA 88.99, QED 0.64
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: PCFGMPNKAUVMPL-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 269.36, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCN(CCC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: ARAXKHFYQXCSOA-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 687.51, ALogP 5.26, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): Cc1ccnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)c1
InChIKey: GHWBABJHJHGNBS-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.4, ALogP 3.52, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZWDXJZFTSMMQW-FDNCUVSZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 611.17, ALogP 3.75, HBA 7, HBD 3, PSA 158.28, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F
InChIKey: UDPRRAHKJSDBSV-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2F)C1
InChIKey: RLXZAYUUXHINJQ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 325.47, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: HLRNDJIUSMTWTG-SIWGQFRZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 610.78, ALogP 2.26, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: FUZNLPLRHACQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 481.62, ALogP 4.87, HBA 7, HBD 1, PSA 72.92, QED 0.39
Compound (SMILES): CC1CCN(c2nc(Nc3ccc(C(N)=O)cc3)ncc2C(F)(F)F)C1
InChIKey: CNMSKBUBZCUNLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.18, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1
InChIKey: IBNDPSUZZFIZSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 358.4, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C)cccc3s2)cc(OC)c1OC
InChIKey: GMKNHXQGYSEWKJ-OWZKRDHZSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.65, ALogP 4.95, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: OSEUWRRDDTUGOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.55, ALogP 4.55, HBA 6, HBD 1, PSA 55.85, QED 0.62
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1
InChIKey: IGTMNQSNSCDFLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human GST-tagged tankyrase 2 autophosphorylation
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 434.5, ALogP 3.81, HBA 5, HBD 1, PSA 95.74, QED 0.62
Compound (SMILES): CC(C)C[C@H](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: SADYRRFJQXPSEH-TUFLPTIASA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 605.75, ALogP -2.23, HBA 8, HBD 12, PSA 300.44, QED 0.05
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): CN(C)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: DUEZFYQJOXIRQP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.34, ALogP 1.98, HBA 4, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CCn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: XFJVUXKTGVFBSJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.44, ALogP 8.09, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): N#CCC(=O)N1CCC2(CCN(c3ncnc4[nH]ccc34)C2)C1
InChIKey: XYRIHYUDZNWJCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc12
InChIKey: LARWIZLZQUNUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 502.58, ALogP 5.37, HBA 4, HBD 4, PSA 111.48, QED 0.16
Compound (SMILES): O=C1N/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: YXNVWYMTFISUQA-ZSOIEALJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 after 30 mins
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 346.75, ALogP 3.28, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1
InChIKey: JLNUPJGRSKSKPM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 635.8, ALogP 6.41, HBA 8, HBD 0, PSA 99.54, QED 0.21
Compound (SMILES): Cc1ccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIKey: OXXZYCGXYYQBCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28