lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1096.34
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: YBTHMLBUJBBJME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 557.78, ALogP 5.66, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 > 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccccc3)sc2n1
InChIKey: REDHRMQBZHBARB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A adenosine receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RLWORZOMJGXPLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 (unknown origin)
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as reduction in Akt phosphorylation at Tyr308 residue after 2 hrs by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CNCCNC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: MUSGURQXGKSPBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.53, ALogP 2.73, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: ZRWWXYPLGSDQJG-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 407.9, ALogP 3.9, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): Cc1c(F)cccc1NCc1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: RENMFICGXZWWQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.56, ALogP 2.82, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8302 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1096.34
Compound (SMILES): C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C281S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat Dyrk1a using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 200 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length JAK2 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22680
Assay: Inhibition of CYP7A (unknown origin) assessed as reduction in bile acid secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6A using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 142 nM (pChEMBL 6.8480000495910645)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: QSTGCWGHXBTQEI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.91, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat Dyrk1a using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BCYGXPUZEWFUON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A adenosine receptor expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1082.32
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1096.34
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: YBTHMLBUJBBJME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.78, ALogP 5.66, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at Thr308 residue measured after 60 mins by ELISA
Measurement: IC50 > 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RLWORZOMJGXPLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-468 cells assessed as reduction in Akt phosphorylation at Tyr308 residue after 2 hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human kidney vasopressin V2 receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 10764 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1096.34
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 alpha (SINGLE PROTEIN), Sus scrofa
UniProt: I6LNT8
Assay: Inhibition of pig GSK3alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of GST-tagged ULK2 (unknown origin)
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length JAK3 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of full length recombinant human PDE7B using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 alpha (SINGLE PROTEIN), Sus scrofa
UniProt: I6LNT8
Assay: Inhibition of pig GSK3alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 60 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in CHO cells assessed as increase in intracellular calcium mobilization after 1 hr by Fura-2 dye-based fluorescence assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human kidney vasopressin V2 receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3669 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1082.32
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from DOR (unknown origin) expressed in HEK cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human recombinant adenosine A1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human kidney vasopressin V2 receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1096.34
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1B cells assessed as reduction in AKT phosphorylation at ser473 residue preincubated for 60 mins followed by anti-IgM stimulation measured after 10 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as inhibition of agonist-induced intracellular calcium flux preincubated for 20 mins followed by AVP addition measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1096.34
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of pig GSK3beta using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 200 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length BTK (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of full length recombinant human PDE8B using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of pig GSK3beta using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as inhibition of agonist-induced intracellular calcium flux preincubated for 20 mins followed by AVP addition measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 7862 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1082.32
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEK cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS 21680 from human recombinant adenosine A2A receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as inhibition of agonist-induced intracellular calcium flux preincubated for 20 mins followed by AVP addition measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1096.34
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of pig CK1delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of FLAG-tagged ULK1 (unknown origin) expressed in HEK293T cells using GST-labelled Atg101 as substrate in presence of gamma-[32]P-ATP
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of kinase tracer-04 binding to C-terminal NanoLuc tagged full length JAK1 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Vietnam/08/2004 (H5N1)) clade 1 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length recombinant human PDE9A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of pig CK1delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in HEK cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora-B using full-length histone H3 as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length JAK2 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full length recombinant human PDE10A1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora-B using full-length histone H3 as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from DOR (unknown origin) expressed in HEK cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP 12177 from human beta1 adrenoceptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length JAK3 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of full length recombinant human PDE11A4 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in HEK cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of recombinant human ULK2 (1 to 478 residues) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 2448 nM (pChEMBL 5.610000133514404)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length BTK (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]bradykinin from human recombinant B2 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 4578 nM (pChEMBL 5.340000152587891)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8s from human recombinant CCK1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH 23390 from human recombinant dopamine D1 receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31