lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)ccc(F)c3Cl)cc12
InChIKey: CVYREESQZZUSLX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.35, ALogP 7.02, HBA 4, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1
InChIKey: OPIGXBQPAXXYLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.8, ALogP 5.68, HBA 5, HBD 2, PSA 101.24, QED 0.38
Compound (SMILES): CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1
InChIKey: MINIPTTTZPEEKT-DHIUTWEWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (10 to 487 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 535.64, ALogP 6.42, HBA 7, HBD 1, PSA 82.45, QED 0.28
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: VFXALYBYKXYUIQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
InChIKey: JLHIULJMKCWQDF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.54, ALogP 6.22, HBA 7, HBD 4, PSA 144.58, QED 0.16
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: LHMJTCJXGOQGEX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GRJOSQMHEFQOPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 297.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 355.44, ALogP 2.49, HBA 7, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)C1=C(N)C(=O)C(OC)=CC1=C2
InChIKey: ORJXCDLCLGEZHH-WUXMJOGZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta type-5i using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 3.44, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: ORKZWLYGEWFCFP-IVDUXIMJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccncc32)cc1
InChIKey: OHOWFTHEIHFLSR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: DRILYKUMENWWJU-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.21, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)(F)F)C4)n2n1)C1CC1
InChIKey: MWPWAFLAKBGKNY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.45, ALogP 3.52, HBA 5, HBD 1, PSA 79.6, QED 0.8
Compound (SMILES): CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12
InChIKey: FYGLIPNJRSHMFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.11, ALogP 4.96, HBA 9, HBD 4, PSA 145, QED 0.2
Compound (SMILES): N#Cc1cc2c(-c3ccccc3)n[nH]c2c(Nc2ccccc2)n1
InChIKey: JZZUNCXKCLNTHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: FUEGDUVTXZWBMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of Gal4-fused mouse PPARdelta expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.4, ALogP 5.92, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WUZJMSWYANTMGC-XVOCEWIJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.11, ALogP 2.64, HBA 11, HBD 4, PSA 143.65, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1
InChIKey: HXUBJZRAVCPBRH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of human liver microsome CYP3A4 preincubated for 0.5 hrs in presence or absence of NADPH followed by midazolam addition by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.4, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCNCC3)c(C)c12
InChIKey: IPIPJCBHPFVOGC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.48, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1
InChIKey: FEQYATYCMOJBPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 272.37, ALogP 4.07, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-PFQPMKHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 286.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): Cc1oc(CN(C)C(=O)CCc2nc(C3CC3)no2)cc1C(=O)O
InChIKey: QFOSACYCLBYVKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 39580 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.34, ALogP 2.14, HBA 6, HBD 1, PSA 109.67, QED 0.83
Compound (SMILES): CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NTBZIOLBGKVPSB-IYIYPNBDSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged NanoLuc luciferase from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3373
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WSLRCNVNYUERND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 389.53, ALogP 1.85, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FXTIMSGNOBJVAE-HDICACEKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.61, ALogP 3.94, HBA 6, HBD 3, PSA 91.09, QED 0.36
Compound (SMILES): Clc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: IKADGSKSFBAGRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 624.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIKey: OTZWZUHDCONCKN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
InChIKey: NOIIUQYBQWFTTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.47, ALogP 3.51, HBA 8, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): CC(=O)Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)sc1C(=O)c1c(Cl)cccc1Cl
InChIKey: ZQXIMAIEMUSYSB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.44, ALogP 5.13, HBA 7, HBD 2, PSA 77.57, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-NGGDXUQASA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1)C12CC(F)(C1)C2
InChIKey: KBCDUZMEWHIYNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 543.64, ALogP 6.39, HBA 7, HBD 0, PSA 98.15, QED 0.32
Compound (SMILES): COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC)c1OC
InChIKey: CIIGLUKLZVOCMA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.5, ALogP 2.69, HBA 11, HBD 3, PSA 152.55, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: PFAWUGNNKWJJOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to full length PLK3 in human PC-3 cells assessed as stabilized protein incubated for 2 hrs followed by aggregation temperature at 48 degC by CESTA analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 367.49, ALogP 5.85, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OUFAADNZNCCMJZ-BFHRVAIGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 3021.67
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
InChIKey: ZYTJDBYJYAWQKF-MPGHIAIKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) assay. The SARS-CoV-2 3CLpro assay measures the activity of full-length SARS-CoV-2 3CL protease to cleave a synthetic fluorogenic substrate peptide with the following sequence: Dabcyl-KTSAVLQ-SGFRKME-Edans modelled on a consensus peptide (V. Grum-Tokars et al. Evaluating the 3C-like protease activity of SARS-coronavirus: recommendations for standardized assays for drug discovery. Virus Research 133 (2008) 63-73). The fluorescence of the cleaved Edans peptide (excitation 340 nm/emission 490 nm) is measured using a fluorescence intensity protocol on a Flexstation reader (Molecular Devices). The fluorescent signal is reduced in the present of PF-835231, a potent inhibitor of SARS-CoV-2 3CLpro. The assay reaction buffer contained 20 mM Tris-HCl (pH 7.3), 100 nM NaCl, 1 mM EDTA and 25 μM peptide substrate. Enzyme reactions were initiated with the addition of 15 nM SARS-CoV-2 3CL protease and allowed to proceed for 60 minutes at 23° C. Percent inhibition or activity was calculated based on control wells containing no compound (0% inhibition/100% activity) and a control compound (100% inhibition/0% activity). IC50 values were generated using a four-parameter fit model using ABASE software (IDBS). Ki values were fit to the Morrison equation with the enzyme concentration parameter fixed to 15 nM, the Km parameter fixed to 14 μM and the substrate concentration parameter fixed to 25 μM using ABASE software (IDBS).
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.52, ALogP 1.86, HBA 5, HBD 4, PSA 136.11, QED 0.47
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZQZULRTVXPNQNP-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3C)ncc2Cl)c2ccccc21
InChIKey: IXOZQNKWHMMWAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 = 546.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 642.66, ALogP 5.87, HBA 9, HBD 1, PSA 86.6, QED 0.27
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: HRRUGRNBEPWHFW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current in cells at -80 mV holding potential by PatchXpress automated patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2F)cc1
InChIKey: OJWUERASKIACOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.59, ALogP 3.58, HBA 8, HBD 2, PSA 106.41, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: SZXRRFKYQZMKHS-ACHIHNKUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome subunit beta-1c (unknown origin) using Z-LLE-AMC as substrate and measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 686.25, ALogP 4.26, HBA 5, HBD 5, PSA 145.5, QED 0.12
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1
InChIKey: CGJRUEYHPVXOLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 266.32, ALogP 3.54, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Agonist activity at NPRC in wild type mouse mesenteric arteries assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YYBPKCZBLFMASG-WHCFWRGISA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition of His-tagged recombinant human Gal-9 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(O)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: NRRZIKLTKCYGMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.67, ALogP 4.74, HBA 10, HBD 3, PSA 120.67, QED 0.22
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: RQYZWBKWFKVNDK-ZHACJKMWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 302.36, ALogP 2.14, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3
InChIKey: HPMIGMHXZFMMPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 361.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.87, ALogP 3.98, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
InChIKey: QPUOMUAWXDFZQT-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 644.74, ALogP 4.76, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIKey: GSVXCPWDMIREAJ-DEOSSOPVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd < 0.1 nM (pChEMBL 10)
Descriptors: MW 812.15, ALogP 10.03, HBA 7, HBD 3, PSA 132.79, QED 0.13
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
InChIKey: ZQHVEGQHOKDZEN-SNVBAGLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgammat (full-length human) Reporter Assay A: Cells used in this assay were transiently co-transfected with three different plasmids, one expressing the GAL4-DNA binding domain (DBD)-RORγt fusion protein under control of a CMV promoter (NH2-Gal4-DBD:RORC COOH in pCMV-BD, Stratagene #211342), and two reporter plasmids the firefly luciferase reporter under control of a GAL4 promoter (pFR-Luc 2×GAL4) and Renilla luciferase reporter under control of CMV promoter (pRL-CMV, Promega #E2261). The full-length coding sequence was used for human RORγt, i.e., nucleotides 142-1635 of human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO:1). HEK293T cells were plated at 35000 per well in 96-well plate in medium of MEM with 8.6% FBS. After 18-22 hours incubation, the transfection was carried out by using a PEI solution with 170.5 ng total DNA/well (50 ng pCMV-BD-ROR plus 20 ng of pFR-Luc reporter and 0.5 ng of pRL-CMV reporter plus 100 ng Carrier DNA (Clontech #630440) for each well). 4-6 hours after transfection, cells were treated with compounds for overnight in the medium with final concentration of FBS 1.1% and DMSO 0.1%. After overnight (16 to 20 hours) incubation, media were removed and cells were lysed with 20 μL 1× Passive Lysis Buffer (Promega) for 10-15 minutes. Luminescence was measured using a BMG LUMIstar OPTIMA plate reader, after addition of 75 μL/well firefly luciferase buffer, followed by 75 μL/well Renilla luciferase buffer. To calculate the effect of compounds on RORγt activity, firefly values were normalized against values of DMSO only and values of reference compound at saturating concentration, then further normalized against Renilla signals. IC50s were generated by plotting final Renilla normalized data against compound concentration and percent inhibition was calculated against DMSO control.Conditions B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 622.42, ALogP 5.55, HBA 6, HBD 3, PSA 102.76, QED 0.37
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: DCRFQCIXYQUEKJ-ZVHZXABRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 505.52, ALogP 3.36, HBA 11, HBD 4, PSA 190.42, QED 0.15
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: RHWUVEFQIICMCY-LWZBBKNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 503.68, ALogP 5.71, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1
InChIKey: UIJXPAQBXCMOQM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: BEGJXZQGVNJUBB-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.52, ALogP 2.57, HBA 10, HBD 0, PSA 102.16, QED 0.53
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
InChIKey: IURJTWHWLCVJAK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 232.24, ALogP 1.01, HBA 3, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of GST-tagged human KDM2A (562 to 618 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FVVVDLZBHSYIFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 377.45, ALogP 1.9, HBA 8, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Br)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: INTKVLJQJDWIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 605.63, ALogP 6.5, HBA 6, HBD 1, PSA 80.47, QED 0.18
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: YYAZUVAPGBAUDQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 2.33, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: HCYVFIZSHJPMGM-BZWIJWRHSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1050.17
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: ZVYGLLUQUDSJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.52, ALogP 4.12, HBA 5, HBD 2, PSA 111.38, QED 0.48
Compound (SMILES): CCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GYXYHSMMHZXUAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 403.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.47, ALogP 2.88, HBA 7, HBD 2, PSA 111.38, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21
InChIKey: KZBOZXNEKFYHQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.27, ALogP 3.34, HBA 6, HBD 3, PSA 120.05, QED 0.45
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: CGTJZAKCIVQOPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to DNA-tagged Aurora A (unknown origin) expressed in mammalian system assessed as binding constant (Kd) by competition binding assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 289.14, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: DROOMADYIINWAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 272.35, ALogP 3.6, HBA 2, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1C
InChIKey: BUIQZUSRWDPBSM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HUKZWONRCAQCTA-PYISVRNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as cAMP release incubated for 20 min by HTRF analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 5420.14
Compound (SMILES): COc1cccc(F)c1-c1ccc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIKey: KOZKIKAJPAIEHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: IJLHWQBSZFONAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.45, ALogP 4.77, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DOXYOPGGFSMXOX-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.97, ALogP 5.14, HBA 7, HBD 0, PSA 69.37, QED 0.51
Compound (SMILES): C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIKey: SMTRVBMWPOQGJP-SSDOTTSWSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.82, ALogP 2.5, HBA 5, HBD 3, PSA 92.49, QED 0.64
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: QXMXIHBLICGPMG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.32, ALogP 2, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(F)cc1
InChIKey: UVLOISNMRLZTPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of full length human recombinant DRAK1 using KKLNRTLSFAEPG as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.41, ALogP 4.4, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: PQNIGFMNUHDZKX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 437.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 558.56, ALogP 5.11, HBA 7, HBD 1, PSA 94.7, QED 0.29
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3cccccc2-3)CC1
InChIKey: PYAKQNQDNPIVSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 2.13, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): C#Cc1nc(/C=C/C(=O)NO)cs1
InChIKey: VOXHDCXFXXBRDV-ONEGZZNKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal his6/FLAG-tagged human recombinant HDAC3 (1 to 2383 residues) expressed in Sf9 insect cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 194.22, ALogP 0.64, HBA 4, HBD 2, PSA 62.22, QED 0.31
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCCCC3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: YZBODLLOYFPXDM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 634.15, ALogP 8.22, HBA 7, HBD 4, PSA 99.17, QED 0.16
Compound (SMILES): CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(CCCO)CC3)c2)C1
InChIKey: RTWQAEMTIFAFDU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.6, ALogP 2.82, HBA 6, HBD 1, PSA 59.49, QED 0.7