lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCn1cncn1
InChIKey: DANRWCWGDHTZPU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 289.39, ALogP 1.8, HBA 7, HBD 2, PSA 94.54, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LUPZSMMVHCJJEG-TYOLEZHBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.49, ALogP 4.52, HBA 6, HBD 6, PSA 156.02, QED 0.14
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)n1
InChIKey: XXQVLOPILTZOES-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.36, ALogP 3.33, HBA 5, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): COC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: BJBJSCJDKGVTKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.44, ALogP 1.19, HBA 7, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZAYUGTUDYGNQFR-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.42, ALogP 4.67, HBA 5, HBD 2, PSA 84.17, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: ZOVHVSOYAFHSFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 455.62, ALogP 4.15, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JKUCPWHNLSXUQS-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UHIQBNVSXIUHNI-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 611.5, ALogP 5.53, HBA 5, HBD 4, PSA 122.55, QED 0.3
Compound (SMILES): COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIKey: MMKYSUOJWFKECQ-SSTWWWIQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as substrate after 10 mins in presence of NADP+
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: RHQNSDVBPMZGIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 463.6, ALogP 5.81, HBA 6, HBD 1, PSA 59, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: AZLCMKQDHVHZJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 477.58, ALogP 6.22, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2
InChIKey: JEGKSGQGZBQTIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 26950 nM (pChEMBL 4.570000171661377)
Descriptors: MW 452.94, ALogP 4.12, HBA 5, HBD 1, PSA 81.86, QED 0.68
Compound (SMILES): CC(=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](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: AIFDWRFEDHNZBP-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1028.31
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(/C=C/c2ccccn2)cc1
InChIKey: FIPWWCOLALCOHL-KKZHTQKNSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 495.6, ALogP 5.41, HBA 6, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: LPIHDMXDUPXXEU-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 473.96, ALogP 4.29, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: GBMABQVZFQQUKD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 599.13, ALogP 7.1, HBA 5, HBD 3, PSA 109.24, QED 0.15
Compound (SMILES): COc1ccc(NCc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: VTFVQYCNOOSTFA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.99, ALogP 6.73, HBA 6, HBD 1, PSA 48.31, QED 0.26
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl
InChIKey: REPLRDIJDIZMOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 11588 nM (pChEMBL 4.940000057220459)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C#N)c2)C3)c1
InChIKey: KAXNKALRGMXMKW-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 553.62, ALogP 4.49, HBA 7, HBD 0, PSA 108.95, QED 0.34
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: VXVNVASERGBQNT-DUQPFJRNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-a in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.39, ALogP 0.71, HBA 6, HBD 5, PSA 124.62, QED 0.47
Compound (SMILES): CCC[S+]([O-])c1sc2nc(N3CCOCC3)cc(C)c2c1N
InChIKey: ZDXPFZTZNNPSGP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 339.49, ALogP 2.54, HBA 6, HBD 1, PSA 74.44, QED 0.87
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2ccccc21)NCc1ccccn1
InChIKey: RFZKWTPDLFQYIS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 53490 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.36, ALogP 3.01, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: NKLXHQIHLJHZQU-FXRUNAACSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1077.39
Compound (SMILES): N#Cc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: QRGAZSXFYMPBRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 42120 nM (pChEMBL 4.380000114440918)
Descriptors: MW 477.59, ALogP 4.57, HBA 7, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-GGAORHGYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: IPEGGFULFNUETR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.55, ALogP 2.1, HBA 8, HBD 0, PSA 88.1, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)c(C)n1
InChIKey: KYHXMYPHFPFAIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 472.9, ALogP 6.83, HBA 5, HBD 0, PSA 52.31, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCCCC2)cc1O
InChIKey: LVJGPYVZOMLTSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: CUVXDXFOSNOFHC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 406.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 555.8, ALogP 5.69, HBA 6, HBD 2, PSA 75.96, QED 0.26
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: IBIYTZIJGUPNIQ-CVEARBPZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 510.48, ALogP 4.61, HBA 7, HBD 3, PSA 135.5, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(-c1cnn3c1CCC3)n2CCN1CCOCC1
InChIKey: IETKGLAMRVQROF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.53, ALogP 3.45, HBA 8, HBD 0, PSA 74.14, QED 0.48
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: UTFBRORDKSWWDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 590.67, ALogP 4.9, HBA 9, HBD 1, PSA 108.7, QED 0.19
Compound (SMILES): O=C(CC1(c2ccc(-c3ccncc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: XCLWPTWAHISUJU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.54, ALogP 3.01, HBA 4, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: RAQDGDHKEVCTCH-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.44, ALogP 1.9, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: HYRYSASVBDNXAO-IRLDBZIGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in LTA-stimulated IL6 production pretreated for 30 mins followed by LTA stimulation after 5 hrs by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.48, ALogP 2.57, HBA 7, HBD 6, PSA 135.19, QED 0.25
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1
InChIKey: GWNFQAKCJYEJEW-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to recombinant human IL-2 by SPR assay
Measurement: Kd = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 576.72, ALogP 4.9, HBA 10, HBD 1, PSA 121, QED 0.13
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: BTBKEVURFVTCBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.94, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: GBDJIBXIQRGOMM-DZCXQCEKSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 1 mM phosphate buffer by SPR assay
Measurement: Kd = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1125.18
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: HUELHFCHSLWDBY-IERUDJENSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): Cc1cccc2ccc(N3CCC(C(=O)N[C@H]4CCC[C@H]4CCc4ccccc4C(=O)O)CC3)nc12
InChIKey: NLKZRAQTODORFW-NVQXNPDNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.63, ALogP 5.38, HBA 4, HBD 2, PSA 82.53, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOC2)cc1F
InChIKey: VZULMCMVHNUHKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.88, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): CN1C=CN(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: SYRFJNUGQUESEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 14590 nM (pChEMBL 4.840000152587891)
Descriptors: MW 436.75, ALogP 2.43, HBA 6, HBD 2, PSA 81.91, QED 0.71
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)[C@H]4CC[C@H](N)CC4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: MQXNDHPZBPNEFV-HCUBDLJJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 427.55, ALogP 3.67, HBA 5, HBD 1, PSA 87.94, QED 0.69
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCCc4ccccc4)cc3)c12
InChIKey: TXEBERLYUZPASZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.47, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCC3)n2)CC1
InChIKey: LHAZNXGFJOVNSB-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.33, ALogP 2.82, HBA 6, HBD 2, PSA 112.7, QED 0.68
Compound (SMILES): Cn1c2ccc(Br)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: JTBQQYNHJHZKDZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 525.47, ALogP 5.18, HBA 6, HBD 1, PSA 68.92, QED 0.29
Compound (SMILES): N[C@H]1CC[C@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-QBNMFFNISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCC(C)C)cc3)c12
InChIKey: BHMBAXJQHSBAHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 8634 nM (pChEMBL 5.059999942779541)
Descriptors: MW 323.4, ALogP 3.71, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCCC3CCCC3)C2=S)CN1
InChIKey: PGUIOSMKYOTJKP-UIOOFZCWSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 468.76, ALogP 5.81, HBA 3, HBD 1, PSA 30.87, QED 0.29
Compound (SMILES): COc1ccc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: YSOZUWAIBCMHOQ-UHFFFAOYSA-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 increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 529.01, ALogP 6.78, HBA 6, HBD 0, PSA 45.51, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(Nc5ccncc5)ncnc43)C2)n1
InChIKey: PCRKSQVHBFDJDT-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 2.8, HBA 8, HBD 2, PSA 110.51, QED 0.53
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2c(C)noc2NC(C)=O)c1
InChIKey: LOOHHYCFXUTNBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3OC(c3ccc(F)cc3)c3ccc(F)cc3)N4C)on2)cc1
InChIKey: FMNSHFYSRHTGRY-NOBLRZMGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 500.59, ALogP 7.05, HBA 4, HBD 0, PSA 38.5, QED 0.28
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncc[nH]1
InChIKey: YJDGFZVIIUFVIV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 336.42, ALogP 3.41, HBA 4, HBD 2, PSA 62.71, QED 0.59
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
InChIKey: QEFMCNSQIDKPRX-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human PK-tagged GPR40 expressed in HEK293 cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.59, ALogP 5.1, HBA 7, HBD 2, PSA 106.18, QED 0.27
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OCC)c1
InChIKey: AHNBGVCKLKOKRF-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.56, ALogP 3.69, HBA 8, HBD 3, PSA 92.29, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CN2CC1C(=O)N(C)C2
InChIKey: MFFAEZWLWWZBNA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 420.47, ALogP 2.15, HBA 6, HBD 2, PSA 87.04, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: YKMRXIKYBLKILE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 2.95, HBA 9, HBD 1, PSA 95.83, QED 0.5
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: PFCYJNGRIFXEJG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.37, ALogP 5.11, HBA 7, HBD 2, PSA 83.79, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: IMQJPHJIOZUTFU-KCHLEUMXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using Z-LRRaminoluciferin as substrate pretreated for 2 hrs followed by substrate addition by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 559.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3[Se]C3CCOC32)cc1
InChIKey: MPKIHLSBWNUPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: PRUBEBCKVHQBST-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AMUYUEZTHLLINL-MHMIHQHRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 482.98, ALogP 3.02, HBA 7, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: UAAHVTQBLFLVPQ-VCHYOVAHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.32, ALogP 1.65, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): COc1cccc(/C=C2\Oc3c(CN4CCCC4)c(O)cc(C)c3C2=O)c1
InChIKey: LNHLYLGXBHGTBQ-UNOMPAQXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)c(O)c1C(C)=O
InChIKey: FABHBJUSRZUNRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.66, ALogP 6.79, HBA 8, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)Nc3ccc(C)nc3)n[nH]c2c1
InChIKey: CUKXYSDQFPFABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 372.43, ALogP 4.45, HBA 4, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: WETMJOLJDWHLRW-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 5.34, HBA 5, HBD 3, PSA 86.97, QED 0.35
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CCN1
InChIKey: LRFFYPXYJCTYEQ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.45, ALogP 2.41, HBA 6, HBD 3, PSA 98.83, QED 0.65
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(Cc2ccccc2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YSULJPQXWIYNMJ-DHZHZOJOSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.58, ALogP 4.48, HBA 6, HBD 1, PSA 72.28, QED 0.38
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3=CCOCC3)n(C3CCCNC3)c2n1
InChIKey: PTCDBDLJIWEHCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.29, ALogP 3.17, HBA 5, HBD 2, PSA 82.17, QED 0.84
Compound (SMILES): CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HOTGVXAUSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by SPR assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GXSYMODFTMCJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.44, ALogP 3.26, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1F
InChIKey: BIERCEDZMSILQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.5, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCC=C(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)no1
InChIKey: ADEULUARLQGDFW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4N fused human PPARdelta LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 597.31, ALogP 6.97, HBA 5, HBD 1, PSA 77.25, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: HACRUNZMGRVXPY-MPYLLPLASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 951.14, ALogP -2.82, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)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](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: VKANOAATYPXQTN-VYEDCTOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1782.13
Compound (SMILES): C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: SAZKXOYARLGAAI-YSLQJDTESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet-rich plasma assessed as reduction in TRAP-stimulated platelet aggregation preincubated for 20 mins followed by TRAP stimulation measured after 5 mins by aggregometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.57, ALogP 6.75, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NQTSCOAKLNPSFQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.86, ALogP 3.67, HBA 6, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)OCc4ccccc4)C3)c(N)c2c1C
InChIKey: IWTLXSXZQVUOEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.49, ALogP 2.64, HBA 7, HBD 2, PSA 110.44, QED 0.68
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: YHBNFIZNBIVUBY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/MS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 298.39, ALogP 3.99, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Cn1ccnc1
InChIKey: OHSCTDSHNFDXJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 238.29, ALogP 2.33, HBA 4, HBD 0, PSA 35.64, QED 0.7
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCC(=O)c1ccc(F)cc1)CC(=O)N2
InChIKey: GDNAHOIDDUAEIH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.39, ALogP 2.27, HBA 8, HBD 2, PSA 127.68, QED 0.47
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]cnc3c2)c1
InChIKey: FARVPJMTWVKGMK-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 392.48, ALogP 4.42, HBA 4, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C1CCCC1
InChIKey: FOKPRIYHCLABTN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.92, ALogP 6.57, HBA 3, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): CN1CCCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: WEHOMMKULWQPKY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.58, ALogP 3.55, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1nccc2ccccc12
InChIKey: GHJCUXDFXLKDLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.62, ALogP 4.45, HBA 8, HBD 2, PSA 88.13, QED 0.44
Compound (SMILES): CCOc1cc(C(C)N2CC3(CC(c4ccc(C(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QJDAQIYEQNWLPT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.59, ALogP 5.93, HBA 6, HBD 1, PSA 80.59, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: ZMQJAPSXYOKQCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.51, ALogP 5.25, HBA 4, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): CCCCCCCc1ccc(C(=O)NC(=[Se])Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYOGNDLOWBFNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)cc1
InChIKey: WHEKFQIZJBDQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.45, ALogP 0.29, HBA 6, HBD 2, PSA 138.96, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVSGXONVJHRWBK-VNHOCEMUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 988.18, ALogP -2.41, HBA 13, HBD 11, PSA 373.51, QED 0.08