lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccccc3C)C2)cc1F
InChIKey: LOHLOYKENOCAJW-IBGZPJMESA-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 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: OIDHAHYCWXGXHB-RDDLQQIBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 688.42, ALogP -0.96, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CN4CC(C(=O)OC)C4)cc3)=NO2)cc1Cl
InChIKey: PLRXGZLKPHWMIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.21, HBA 6, HBD 0, PSA 60.36, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: RDWPTNPNDDDGGL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4ncnn4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIKey: ZXLLALWXCFPNHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 698.61, ALogP 5.14, HBA 12, HBD 2, PSA 122.04, QED 0.2
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: HVHRHDHQHUAOQI-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.4, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccc(N)cc4)s3)cccc2s1
InChIKey: FKBYKVYDELTMBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Glo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCN(C)CC2)s1
InChIKey: SNNOQQLUFSIPLF-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 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: AZUWFCOATFJDOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 569.8, ALogP 5.8, HBA 7, HBD 1, PSA 83.71, QED 0.2
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: SZZXVQKRAXQCBO-GIJQJNRQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9667.5 nM (pChEMBL 5.010000228881836)
Descriptors: MW 324.29, ALogP 2.38, HBA 5, HBD 2, PSA 107.27, QED 0.39
Compound (SMILES): Cc1cc(C2NCCc3c2[nH]c2ccc(Cl)cc32)sc1Br.Cl
InChIKey: PIAWCQYTJUIAOU-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 381.73, ALogP 5.19, HBA 2, HBD 2, PSA 27.82, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: KVPQTFAFTQASMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CC(=O)NO)N=N4)cn1c23
InChIKey: WRAVLPXLPCQONL-LSLKUGRBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using HDAC substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.53, ALogP 0.13, HBA 11, HBD 3, PSA 144.1, QED 0.36
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OSDBSGOACMICOL-DTKTUBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 5.5, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: KPQNZYYSEZBIEF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as downregulation of ERalpha
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 570.6, ALogP 4.57, HBA 9, HBD 4, PSA 149.54, QED 0.16
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: PTUWCOMLTLLKMO-AWQUAADZSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.55, ALogP 4.1, HBA 5, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(Cl)c(F)c2)CC1
InChIKey: LXSHWRWEVGDSGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 2358.9 nM (pChEMBL 5.630000114440918)
Descriptors: MW 425.33, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URSQASKSKBUBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.59, ALogP 2.82, HBA 8, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): Cc1ncccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: BQITUVMFZOMWQL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as substrate in presence of NAD+ measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFZLXYTXUUROTO-NKYRPOHVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: QJBDJEBKHQXECK-IBGZPJMESA-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 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.46, ALogP 3.27, HBA 3, HBD 2, PSA 77.12, QED 0.64
Compound (SMILES): CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
InChIKey: VKHXJKYGFGXZSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH incubated for 3 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.37, ALogP 5.35, HBA 5, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZILOINZZGFDOLE-AMNZSHNSSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 611.7, ALogP 0.88, HBA 8, HBD 9, PSA 227.1, QED 0.1
Compound (SMILES): Cc1ccccc1OC/C(=C/F)CN
InChIKey: PFEFFQHUAZJIGH-UXBLZVDNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 195.24, ALogP 2.19, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MZERYISUKXJKKQ-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 268.3, ALogP 2.33, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Br)cc2)cc1
InChIKey: KLZURSWNFBVOBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.28, ALogP 2.43, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-HCOONLMZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1215.47
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: WCGYPEYBFBDXSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3O)c(=O)c3ccccc32)cc1Cl
InChIKey: CCJDAJDMXOTKLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from human recombinant S1PR3 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): COc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
InChIKey: GUXLMYYFWLSMCP-AEFFLSMTSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: MNK1 In Vitro Kinase Assay (Assay 3): MNK1 Data can be obtained from the MNK1 Z′-LYTE® assay. The MNK1 Z′-LYTE® screening protocol and assay conditions are also described on www.invitrogen.com.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.51, ALogP 2.42, HBA 10, HBD 2, PSA 128.05, QED 0.57
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MFURNFAEMKSLIT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 3.14, HBA 6, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1ccc(Cn2ccccc2=O)cc1
InChIKey: KVCQGKXGOOUPLT-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 454.57, ALogP 3.75, HBA 5, HBD 2, PSA 82.05, QED 0.43
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21
InChIKey: LZUYOYKXEXENTQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of GST fused recombinant SIK2 in HEK293 cells assessed as effect on CRTC3 phosphorylation at Ser329 incubated for 1 hr in presence of ATP by autoradiography based immunoblotting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.43, ALogP 1.9, HBA 6, HBD 1, PSA 100.46, QED 0.81
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C)c(C)nc21
InChIKey: YLWKYFSHDVCZRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): N#Cc1cccc([N+](=O)[O-])c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NAIRFBBTOYEUSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): Cn1nc(C(=O)N2CCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c2ccccc21
InChIKey: KPALBYLTRZDOII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.46, ALogP 3.46, HBA 6, HBD 0, PSA 47.85, QED 0.54
Compound (SMILES): Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: YCJDODJHTIRWNJ-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c(/C=C/c5cc(OC)cc(OC)c5)cc(=O)oc43)o2)cc1
InChIKey: QIMIRHMROLJATG-SNAWJCMRSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of cox-2 (unknown origin) incubated for 5 mins by 96-well plate method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 454.48, ALogP 6.4, HBA 6, HBD 0, PSA 71.04, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: MSNDBGHTMCHRQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 604.07, ALogP 6.67, HBA 5, HBD 3, PSA 95.59, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: RQZDFNXWWDYUQI-IFJBLKETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.256 nM (pChEMBL 9.59000015258789)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(F)cc32)cc1
InChIKey: PSXLEUCXTBRTSO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (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 = 563 nM (pChEMBL 6.25)
Descriptors: MW 387.46, ALogP 4.9, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H]4CC[C@@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BJAFXPJUBHYAHR-GDIGMMSISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.57, ALogP 2.68, HBA 7, HBD 3, PSA 125.85, QED 0.52
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)C3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 3834 nM (pChEMBL 5.420000076293945)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)o2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RDFLIMPCLPMKOW-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: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.46, ALogP 1.39, HBA 5, HBD 4, PSA 144.45, QED 0.31
Compound (SMILES): O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: VKFYQLQUQJGLMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.19
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CC4)cn1
InChIKey: DYAFJLRLMLTUOD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.37, ALogP 2.71, HBA 5, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: CDQCXYLWMPOTMJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.62, ALogP 3.89, HBA 6, HBD 2, PSA 109.32, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1c(Br)ccc(C(F)(F)F)c1Br)c1ccc2c(c1)OCO2
InChIKey: DBTFQHXBNQOCMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells assessed as ATP EC50 at 0.05 uM incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: EC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 526.13, ALogP 5.09, HBA 4, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CCC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C1C2
InChIKey: JWZZNXBVTPKFMS-PTXATLKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.31, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN[C@H](C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: KMQDMKOHXUMLRM-SECBINFHSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.86, ALogP 3.37, HBA 4, HBD 3, PSA 65.61, QED 0.63
Compound (SMILES): C=CC(=O)NCCc1cc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c(F)c1
InChIKey: CKKVVCFCTMZGEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH1 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 20 hrs by competitive fluorescence polarization assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 469.45, ALogP 1.77, HBA 8, HBD 4, PSA 144.03, QED 0.37
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: QASIQJGISCBDLW-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.45, ALogP 5.06, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: XEPLKXYXNJMMCI-WUKNDPDISA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of PLA2 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.47, ALogP 5.58, HBA 2, HBD 1, PSA 54.37, QED 0.29
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: BKQZGVPRPNNNDW-WOUKDFQISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.2, ALogP -0.96, HBA 14, HBD 6, PSA 257.52, QED 0.19
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: GSVSRJBZRJBGOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type human EGFR partial length (R669 to V1011 residues) expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 316.36, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): COc1ccc2[nH]c3c(C)c(C)ccc3c(=O)c2c1
InChIKey: SEVGTQHWWAYAQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293T hSTING-R232 Cells incubated for 48 hrs by QUANTI-blue assay
Measurement: EC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 253.3, ALogP 3.31, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=C/c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: WYDKQIDQSWKBHJ-RMKNXTFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.82, ALogP 6.88, HBA 3, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(Oc4ncc(Cl)cc4Cl)c3)c2c1
InChIKey: LETNDJKCUWOYQZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.21, ALogP 5.69, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-MMAVNDQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.197 nM (pChEMBL 9.710000038146973)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3c(=O)oc4ccccc43)[C@H](C)C2)cn1
InChIKey: BMVSBLODQFXGED-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 548.55, ALogP 3.66, HBA 10, HBD 0, PSA 106.59, QED 0.36
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: AJRCHNXNYNADRQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 408.55, ALogP 3.13, HBA 6, HBD 1, PSA 80.28, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)cc3)c2)cc1
InChIKey: NUVYCAHOYFZZTL-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 420.46, ALogP 4.92, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCNCC1)C(=O)N2.Cl.Cl
InChIKey: YXTMUEVXTIJYQT-IFCOVLIBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.5, ALogP 1.89, HBA 8, HBD 3, PSA 104.29, QED 0.28
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)c(O)c1
InChIKey: FEOHXROQJUYQAE-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.35, ALogP 2.82, HBA 4, HBD 4, PSA 77.51, QED 0.59
Compound (SMILES): COCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AKCZUFCLWGYEFY-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 357.41, ALogP 1.34, HBA 8, HBD 2, PSA 120.61, QED 0.57
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: LAAJQZRMLUJAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4564 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.47, ALogP 2.64, HBA 8, HBD 1, PSA 155.07, QED 0.35
Compound (SMILES): CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: GOVAEEIQDCTMOG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]TCDD from mouse AhR expressed in mouse Hepa1c1c7 cells cytosol incubated for 2 hrs by competitive radioligand binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.33, ALogP 2.21, HBA 4, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: LDMLSQIPOAYONH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.21, ALogP 4.92, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): NCC(=CF)COc1ccc(F)cc1
InChIKey: QKYYQNSBMPNWOO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 199.2, ALogP 2.02, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCc3ccccc3)c(=O)c2cc1OC
InChIKey: YSSDUBPHPZLGSB-RMKNXTFCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immuno proteosome beta2i subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 2.93, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Cl
InChIKey: CHASCXJSQPTGKE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.7, ALogP 2.23, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: JACUNCNAGINCQW-CQSZACIVSA-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.54, ALogP 3.71, HBA 9, HBD 0, PSA 89.27, QED 0.4
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)ccc1Cl
InChIKey: FNNNBFYNDLVVGH-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)cc2)CC1
InChIKey: JTYYECWUMLHCSJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 79.51 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.63, ALogP 5.23, HBA 6, HBD 3, PSA 90.87, QED 0.28
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: KGKBNSYYGXHYPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B 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 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): Cn1cc2cc(-c3ccc(NC[C@@H]4CC45CCN(CC4CCOCC4)CC5)nn3)ccc2n1
InChIKey: HQZKTVUTROSHLA-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using cocktail of isoform-specific probe substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.6, ALogP 3.97, HBA 7, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: YGTFMMNUBBGVSN-WFNDOTKZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant of PGC-1alpha using FAM-labeled +H3N-EAEEPSLLKKLLLAPANTQ-CO2- peptide as substrate incubated overnight followed by substrate addition incubated for overnight by fluorescence polarization assay (Rvb = 1300 nM)
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 472.67, ALogP 7.91, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1
InChIKey: KMXAXPCBRVZOGA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 504.57, ALogP 3.43, HBA 8, HBD 2, PSA 123.41, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2)ccn1
InChIKey: AJWFZWUKPLWQBJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 3, PSA 121.89, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2)(c2ccccc2)CC1
InChIKey: AGASBUGRMSJZTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of GST-tagged human KDM2B (604 to 660 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.48, ALogP 2.24, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: WFWDQINWGQVJDA-YIZRAAEISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIKey: VOZIDBQIYRSKJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 101.2 nM (pChEMBL 7)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: JJNHJOVVASIHIL-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 345.42, ALogP 3.6, HBA 4, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
InChIKey: FZWPVTYWIZWDOF-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.52, ALogP 3.26, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
InChIKey: XLCVIUNLASFRSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.18, ALogP 3.14, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3cn(C)c4ccccc34)CC2)nc1
InChIKey: IGKQFOSCVOFYNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.63, ALogP 3.15, HBA 7, HBD 2, PSA 78.32, QED 0.34
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 = 48150 nM (pChEMBL 4.320000171661377)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: YCQMDAUPXZWSBO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.48, ALogP 3.48, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): NC(=O)c1ccc(OCC2CC2)cc1
InChIKey: SEHBIQLFBDRLMB-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 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 191.23, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.78
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-ISKFKSNPSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GDMGBFIENCDMJS-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length HDAC11 (unknown origin) expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 410.32, ALogP 2.32, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OXPNJQWNDFZGFG-OAHLLOKOSA-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 571.44, ALogP 6.25, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)ccc21
InChIKey: MIJCDRDAPROFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki = 85660 nM (pChEMBL 4.070000171661377)
Descriptors: MW 514.56, ALogP 4.5, HBA 7, HBD 2, PSA 125.54, QED 0.36
Compound (SMILES): NC(=O)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: VVWAEFSEWWHXPN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)[Tyrosy1-3,5-]-DELTORPHIN II from Sprague-Dawley rat brain membrane delta opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.93, ALogP 3.36, HBA 5, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RMUCLANWKRJBIV-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 403.56, ALogP 2.33, HBA 5, HBD 4, PSA 131.31, QED 0.27
Compound (SMILES): Cc1nc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n(C)c1C
InChIKey: MJLNGNOEHXUILR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.59, ALogP 3.16, HBA 6, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VWXCQCAVLRAQIE-LJQANCHMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F)B(O)O
InChIKey: QTRFWSIBLJYXFJ-ROUUACIJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta1 subunit (unknown origin) using Z-LLE-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.25
Compound (SMILES): Cc1c(C#Cc2cnc3ccc(N4CCC[C@H](N)C4)nn23)cccc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: AADXSEVDTNPICQ-NRFANRHFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) by HTRF assay
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 552.99, ALogP 5.29, HBA 6, HBD 2, PSA 88.55, QED 0.34
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C4CCN(C)CC4)CC3)nc12
InChIKey: AQTMZCRUEMQFRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.58, ALogP 2.65, HBA 6, HBD 1, PSA 51.71, QED 0.83