lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3N)oc12
InChIKey: DSJRADYYBMJOSF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 137.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CSCCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SCSIBHAHXJVOIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.39, ALogP 0.7, HBA 4, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc3nc(N)nn3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DNBUJELVNKASMK-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110beta/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCC4)[nH]c3c2)ncc1Cl
InChIKey: WTEVQSAOHYKUTI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491, ALogP 4.79, HBA 7, HBD 3, PSA 102.07, QED 0.34
Compound (SMILES): O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: QSYYRWXQKANXFE-XUIWWLCJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 758.18
Compound (SMILES): CCCC#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: QSJAYFHNQJQMNQ-RZBIQSIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 785.95, ALogP 6.04, HBA 8, HBD 4, PSA 174.54, QED 0.13
Compound (SMILES): Fc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1
InChIKey: ZMDOIQGPLNKPIO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.9, ALogP 4.55, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: FGYPRCYBPBYMQU-NHHISXMTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2783.94
Compound (SMILES): CCC[C@H]1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: VQIZKWDESWYSIJ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 373.86, ALogP 2.29, HBA 6, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: BBNKZBRNGRLKCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.86, ALogP 4.37, HBA 3, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=c1oc2ccccc2cc1/C(CS(=O)(=O)c1ccccc1)=N/Nc1ccccc1
InChIKey: FBVOELWYHQIQAI-NJNXFGOHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.47, ALogP 4.08, HBA 6, HBD 1, PSA 88.74, QED 0.29
Compound (SMILES): CC(C)OC(=O)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: BLTBQJGRPVGLKM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.56, ALogP 4.27, HBA 8, HBD 1, PSA 107.17, QED 0.45
Compound (SMILES): Cc1cccc(Oc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: WIAGBRRNCAKUFF-IYBDPMFKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 380.44, ALogP 4.7, HBA 5, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): COc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIKey: DICVVUCQTSNJLU-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.95, ALogP 4.23, HBA 8, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): CNCC[C@@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIKey: SOZQYEAKFLBWCU-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.52, ALogP 3.15, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(NC(=O)Cc2onc(-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: YXFAIEODLTYEFM-GKFVBPDJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 715.94, ALogP 11.29, HBA 6, HBD 2, PSA 102.69, QED 0.06
Compound (SMILES): Brc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIKey: BLUORDRJVKGBBI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.35, ALogP 4.3, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2nnn[nH]2)cc1
InChIKey: UDQCHJWZYUNEMP-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 646.64, ALogP 5.61, HBA 6, HBD 1, PSA 112.15, QED 0.15
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc3c(c2)Cc2ccccc2O3)CC1
InChIKey: RSDZXYYZLLHTFW-AKAXFMLLSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 324.38, ALogP 4.41, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=S(=O)(C1CC1)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QBRCGPWYZWZVGU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 476.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 517.38, ALogP 2.84, HBA 8, HBD 3, PSA 132.95, QED 0.22
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-GHTZIAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc2cn[nH]c2cc1OC(F)F)c1cnn2cccnc12
InChIKey: JOKKEFYHRTWHHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 410.34, ALogP 2.85, HBA 7, HBD 3, PSA 125.88, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4cc[nH]c4c3)oc12
InChIKey: JYZOEHADHLMAAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.42, ALogP 5.12, HBA 5, HBD 1, PSA 73.69, QED 0.42
Compound (SMILES): Cc1cnc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: BLJZKXJVIGQCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 424.88, ALogP 3.19, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OCC(F)(F)F)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: XWSZQTFPQCCKFE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 425.34, ALogP 4.65, HBA 4, HBD 4, PSA 103.45, QED 0.43
Compound (SMILES): Cc1ccc(-c2c3c(nn2C(C)C)CCNCC3)cc1
InChIKey: OLFYDDVREGSNQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.39, ALogP 3.13, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)nc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: UNRPWLPNKUXWDT-JMBJFCBPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes using phenacetin as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.66, ALogP 3.09, HBA 7, HBD 3, PSA 101.82, QED 0.57
Compound (SMILES): O=C(O)c1coc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)n1
InChIKey: JIYXKTBAPGIWNY-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 613.56, ALogP 5.11, HBA 6, HBD 1, PSA 121.02, QED 0.21
Compound (SMILES): CNC(=O)Cn1cc(Nc2cc(-c3cccc(NC(=O)CNC(=O)CC#N)c3)ncn2)cn1
InChIKey: WRMZQLBGMOYYOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 447.46, ALogP 0.8, HBA 9, HBD 4, PSA 166.72, QED 0.37
Compound (SMILES): O=C(O)c1ccc(F)c(N2CCC(COc3ccccc3C(F)(F)F)C2)c1
InChIKey: RHGHZWJTWQHXRQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.34, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N
InChIKey: BWTPSSSOMLHHKD-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 9466 nM (pChEMBL 5.019999980926514)
Descriptors: MW 552.72, ALogP 5.83, HBA 6, HBD 2, PSA 114.77, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HHYQICVLWRPFQK-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.97, ALogP 4.88, HBA 6, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: PGYUPKJJCGPDFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.47, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1Cl)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FWEGGBUXRLCEQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.84, ALogP 5.9, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(C#N)cccc21
InChIKey: XLIGSXQYXJZZSL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.76, ALogP 4.07, HBA 4, HBD 0, PSA 55.02, QED 0.67
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2/C=C\c2ccccc21
InChIKey: YFINOLWYBYMFPQ-QXMHVHEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 3.38, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CC(C)CC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: GZQFBWSRSNNFMJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 387.89, ALogP 2.54, HBA 6, HBD 3, PSA 107.86, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CXCMVCKZKWSNND-YBUQGGCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1653.87
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MSSXYEYNLVCBJI-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.38, ALogP 3.97, HBA 5, HBD 2, PSA 90.94, QED 0.6
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(F)c4O)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: FGVUWBKWBAZBPK-SVQMELKDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SST4 (unknown origin)
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CCCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RBIRVXJGAJBPAV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.05, ALogP 5, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: UVSSOTFKVNLUPX-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 452.39, ALogP 1.48, HBA 9, HBD 2, PSA 111.78, QED 0.56
Compound (SMILES): COc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: QSOHPYHFQDBVEE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 397.5, ALogP 3.09, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4)cc3)ccc2c1.[Br-]
InChIKey: RUVVGSCVBQMZTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.44, ALogP 4.44, HBA 2, HBD 1, PSA 42.21, QED 0.53
Compound (SMILES): CC(C)(CO)c1ccc(Nc2ccc(C(=O)C(Cl)Cl)cc2[N+](=O)[O-])cc1
InChIKey: LRTHAEMHKZIRDS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Binding affinity to PDK3 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.26, ALogP 4.59, HBA 5, HBD 2, PSA 92.47, QED 0.31
Compound (SMILES): CC1(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CCCN1
InChIKey: AYTPMWAPDMTVKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.92, ALogP 3.29, HBA 6, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): CCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: BGLIDVRWFPTNJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.4, ALogP 2.67, HBA 8, HBD 0, PSA 92.02, QED 0.62
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCNCC1
InChIKey: SZKHGLTYXIDOFH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) by ITC analysis
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.32, ALogP 0.84, HBA 6, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Br)cc2)n1
InChIKey: ODGOFEKKXPASHL-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDAOBULQBPBUCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.49, ALogP 1.21, HBA 5, HBD 4, PSA 147.46, QED 0.54
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(N(C)C)ncc3C2=O)c1)c1cccs1
InChIKey: YCGNFTGPXBAEMC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 466.61, ALogP 3.43, HBA 8, HBD 1, PSA 73.83, QED 0.55
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccco3)ccc2n1
InChIKey: DRKXYVLEIYLCPW-PKNBQFBNSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to recombinant human N-terminal His6-tagged lysine dye- labeled 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by MST assay
Measurement: Kd = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.43, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3N)oc12
InChIKey: AWFOTJAWEAPYQF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CN(C)CCOc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: NSPPIZGJFDCYEK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.55, ALogP 5.31, HBA 6, HBD 2, PSA 95.61, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(O)c2)ccc1OC(=O)N(C)C
InChIKey: XFTAGZXJGIAQFI-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(Cl)c(Cl)c2)n1
InChIKey: XFMQHPPOMXTIHI-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.37, ALogP 4.23, HBA 6, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: VOROYGUSPRVWST-ICSRJNTNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 399.52, ALogP 2.63, HBA 4, HBD 2, PSA 99.06, QED 0.68
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: UXMKBNABPYTSFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR T790M/L858R mutant (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 583.64, ALogP 5.52, HBA 9, HBD 3, PSA 117.89, QED 0.19
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C(O)CF)CC3)nc12
InChIKey: CFTYVILBDGWYNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM241385 from A2A receptor in rat brain corpora striata incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 438.53, ALogP 2.72, HBA 7, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)N1CCN(c2ccccn2)CC1
InChIKey: YTFNVENKXHSUIQ-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.27, ALogP 2.71, HBA 4, HBD 1, PSA 60.83, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: CLELFAQDDCZPPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 495.61, ALogP 2.02, HBA 8, HBD 2, PSA 138.88, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: JBSJBTWIUQDZLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 515.65, ALogP 5.24, HBA 8, HBD 0, PSA 75.69, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(CN2CCn3ccnc3C2)c(C(F)(F)F)c1
InChIKey: JVAUXOQNQAAUBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 592.58, ALogP 5.49, HBA 8, HBD 3, PSA 126.3, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-TZPCGENMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1119.34
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCC4(CC3)CN(C)C4)cc2OC)nc2[nH]ccc12
InChIKey: XKTIZOAXSZOWSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.54, ALogP 3.28, HBA 7, HBD 2, PSA 95.61, QED 0.6
Compound (SMILES): Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: YAVLEYZGIQRBDK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.29, HBA 4, HBD 2, PSA 63.55, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)s2)cc1
InChIKey: UFKAMNUQGBWBJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.64, ALogP 6.45, HBA 8, HBD 1, PSA 95.34, QED 0.24
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: JXTWQUKZLNDKPN-VOTSOKGWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.02, ALogP 2.61, HBA 9, HBD 3, PSA 166.72, QED 0.26
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: VCSVVDYCHAJWQS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 517.41, ALogP 4.88, HBA 8, HBD 0, PSA 84.06, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: FXIKTRNSOFEJNE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.72, ALogP 4.7, HBA 9, HBD 2, PSA 137.47, QED 0.29
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: TZFWMOZOJWCFDT-YDONVPIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 527.52, ALogP 5.31, HBA 3, HBD 3, PSA 95.66, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(OC)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: ZXODYPGVTRAJHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 571.66, ALogP 2.75, HBA 11, HBD 1, PSA 146.41, QED 0.3
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JYFUVKPUCJATNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.94, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2nn3cc(Br)cnc3c2c1
InChIKey: MEGDGLIILJKOJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.08, ALogP 2.55, HBA 5, HBD 0, PSA 73.33, QED 0.51
Compound (SMILES): CC(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KETQDHYSNYBDHH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.28, ALogP 3.19, HBA 4, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: ARJYJMVBLZXLQL-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 2.9, HBA 5, HBD 1, PSA 96.26, QED 0.68
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ACPPFOWZUFBTAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.6, ALogP 6.28, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XAPNPHRKZYIEID-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 637.68, ALogP 4.6, HBA 6, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: CLPCIRZHATVKCL-BDZCPYMJSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 613.73, ALogP 6.7, HBA 8, HBD 3, PSA 154.61, QED 0.04
Compound (SMILES): O=C(NC1CCN(C2CCC2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: OJTKDBPCIMYQNO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.39, ALogP 3.37, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: ZGYAUKANTNTUQP-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.63, ALogP 6.85, HBA 3, HBD 2, PSA 43.7, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: XBZBVCQJAKKJRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 541.57, ALogP 4.64, HBA 6, HBD 0, PSA 75.88, QED 0.39
Compound (SMILES): CCCCN(c1nc2c(C(=O)O)cccc2o1)[C@H](C)c1ccc(-c2cc(Cl)ccc2-c2nc(=O)o[nH]2)cc1
InChIKey: NIYWEEYTBKCJPU-MRXNPFEDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 expressed in human CAL1 cells assessed as reduction in chemerin-induced chemotaxis incubated for 4 hrs by cell counting based CellTiter-Glo assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 532.98, ALogP 6.56, HBA 7, HBD 2, PSA 125.46, QED 0.22
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc([N+](=O)[O-])cc1
InChIKey: RHIJDEHPTXACID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.32, ALogP 1.33, HBA 8, HBD 1, PSA 136.95, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(OC)c1
InChIKey: BLVLYWOLAOAKQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.73, ALogP 5.57, HBA 9, HBD 2, PSA 109.59, QED 0.26
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)n2)c2ccccc21
InChIKey: QEKSSLKMNVDNAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) incubated for 40 mins by luminescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.58, ALogP 4.56, HBA 7, HBD 4, PSA 121.17, QED 0.14
Compound (SMILES): Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: POCNCTWOZHORBI-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.48, ALogP 4.12, HBA 5, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)c1
InChIKey: AUFKOTTWBBDHMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 22.16 nM (pChEMBL 7.650000095367432)
Descriptors: MW 548.67, ALogP -0.03, HBA 12, HBD 1, PSA 125.49, QED 0.45
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: KUSQYZAWKVNEKI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.7, ALogP 2.54, HBA 6, HBD 1, PSA 85.08, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cccnc3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VPKMOGDHBGRPSL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Tel fused InsR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 5925 nM (pChEMBL 5.230000019073486)
Descriptors: MW 574.75, ALogP 6.26, HBA 9, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YFXAAEPSZGZEMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: FLVVAYYZESCPPL-ZYBMAYOESA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.32, ALogP 2.26, HBA 3, HBD 5, PSA 144.16, QED 0.29
Compound (SMILES): CCCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: TUBKLVCANLXURD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 387.89, ALogP 2.68, HBA 6, HBD 3, PSA 107.86, QED 0.65
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)c3n2)c1
InChIKey: KWCLSDJAFIFUBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JYPJKGLZUCPORL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 670.29, ALogP 9.01, HBA 6, HBD 2, PSA 81.71, QED 0.12
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: IGORWQONHHRXPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.97, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: UHAWIVOWZMTGRI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.49, ALogP 2.19, HBA 8, HBD 3, PSA 134.36, QED 0.45