lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ram seminal vesicle prostaglandin G/H synthase 1
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1ccccc1
InChIKey: WJJOQZFOABAOPA-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.54, ALogP 6.51, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): O=C(O)[C@]1(OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: WRFSMDSKDNPWPU-MLYOOKFZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 494.38, ALogP 3.61, HBA 5, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CCCC(OC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIKey: LGPJBFIUKQJUBB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.46, ALogP 3.1, HBA 7, HBD 0, PSA 61.52, QED 0.66
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2
InChIKey: OZAJXVSFXYHSBL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): c1cncc(OCC2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=C(O)[C@]1(OCc2cccc(-c3ccc(OCc4ccccc4)cc3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: UWSKTPXJSANSEO-BGBNXGLDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 464.51, ALogP 3.15, HBA 6, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): O=C(CC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)Nc1cc(NC(=O)c2sc3ccccc3c2Cl)cc(C(=O)O)c1
InChIKey: XTPHKVTURPORDN-UFJHCYBJSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 562.98, ALogP 2.01, HBA 9, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=S(=O)(NCCCc1ccccc1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: ZTYWVCHIDFIIME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.53, ALogP 4.42, HBA 4, HBD 2, PSA 79.29, QED 0.39
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UBJYKWVJLNRETQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.6, ALogP 3.3, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VYWXBPWMVHMUQW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.68, ALogP 3.68, HBA 9, HBD 3, PSA 116.77, QED 0.35
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIKey: BJUWPLKEADEIET-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.55, ALogP 5.58, HBA 3, HBD 2, PSA 71.33, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: RAMCMRRBGWIDLK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.72, ALogP 4.67, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QVJHVQPCRIXTMX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.48, ALogP 6.28, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCc1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CC(=O)N1CCC(N(C)C)CC1
InChIKey: RFEGIRHSGJJTLY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.6, ALogP 4.5, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2c1.O=C(O)C(F)(F)F
InChIKey: PVSFARHLKUUXDY-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 347.46, ALogP 3.95, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)NCC#N
InChIKey: NYTKREBGCURGLG-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.3, ALogP 2.6, HBA 3, HBD 1, PSA 62.12, QED 0.75
Compound (SMILES): C[C@@H](C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: GMJXHTSWDYHBCL-QWRGUYRKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 238.33, ALogP 2.98, HBA 3, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CC(C)N(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: SXRHCXFOKLFMGE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.01, ALogP 6.57, HBA 3, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1Cl
InChIKey: YVXZOWJLSVIFIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.85, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc(Cl)c3)ccc1-2
InChIKey: OOZILPQYXMVRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.8, ALogP 4.62, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: KMAAIUMLIPAUFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc([N+](=O)[O-])c3)ccc1-2
InChIKey: AKAZQVHRQSBGIA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 309.35, ALogP 3.87, HBA 5, HBD 1, PSA 82.05, QED 0.45
Compound (SMILES): CCCCCCCCCCC[C@@H](CC1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-QPWGPPCNSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccncc4)C3)c[nH]c21
InChIKey: OZLKGBPJRXKVML-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.47, ALogP 1.41, HBA 7, HBD 4, PSA 102.56, QED 0.6
Compound (SMILES): COCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: AKDMJQYTSWLRQK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.34, ALogP -0.14, HBA 6, HBD 4, PSA 98.9, QED 0.61
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQZLHIFJXAIOQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 516.48, ALogP 4.79, HBA 6, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DPDLEGYGVYOUSQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 599.73, ALogP 6.58, HBA 7, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: KLCMBNUGKRFXJK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.56, ALogP 4.44, HBA 4, HBD 1, PSA 65.78, QED 0.63
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: WMWCGYUJKNEVBP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.47, ALogP 4.74, HBA 4, HBD 1, PSA 75.68, QED 0.68
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1cccc(Cl)n1
InChIKey: WWGGKARRCRSAKY-NTEUORMPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.76, ALogP 4.14, HBA 4, HBD 1, PSA 48.71, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VZIIYVWVYAICDU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: AFDCDDUWKSMTFV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 550.14, ALogP 7.04, HBA 4, HBD 1, PSA 65.78, QED 0.33
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NN)n1
InChIKey: ZKROCKFGYGHPOL-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.33, ALogP 2.17, HBA 7, HBD 3, PSA 99.65, QED 0.44
Compound (SMILES): C#Cc1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CC(=O)N1CCC(N(C)C)CC1
InChIKey: KANHEXVAOLZLBE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.57, ALogP 3.92, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: RPBMPWGKZFLMFN-OKFSJJLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.56, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(Br)c(O)c(OC)c1
InChIKey: XPWLKWZLMZEKPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 251.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.3, ALogP 4.53, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12
InChIKey: UDVBLMYVXYMBFJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.01, ALogP 4.84, HBA 4, HBD 2, PSA 66.37, QED 0.55
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc(O)c3)ccc1-2
InChIKey: KZGIUANXMKQDCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 280.35, ALogP 3.67, HBA 4, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3-c3cc4ccccc4o3)ccc1-2
InChIKey: ZQQMVSVZPCZDDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 6.38, HBA 4, HBD 1, PSA 52.05, QED 0.38
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc4ccccc4c3)ccc1-2
InChIKey: QVJAMWJGHFHABE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 314.41, ALogP 5.12, HBA 3, HBD 1, PSA 38.91, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n3c4c(cc(C)nc42)N(C(C)C)CC3)cc1
InChIKey: JRUNXLYHVRRHNN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.73, HBA 6, HBD 0, PSA 52.29, QED 0.74
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NCCCN1CCOCC1
InChIKey: HFELCWNEBIIAEQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against beta-site APP cleaving enzyme (BACE-1) by fluorescence resonance energy transfer assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.53, ALogP 4.89, HBA 5, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: SWBDUXDIPMGDNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.27, ALogP 3.42, HBA 4, HBD 1, PSA 76.26, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: UEMVQJCVVOFVCZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.27, ALogP 3.42, HBA 4, HBD 1, PSA 76.26, QED 0.43
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: HXRUQROKFKMUEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(=O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(C)=O)c(C(C)=O)c2)cc1C(C)=O
InChIKey: XAYDTICLXMOTGG-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 516.59, ALogP 3.93, HBA 8, HBD 0, PSA 136.56, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3cccc(Cl)c3)n2)n1
InChIKey: YCIKQCSHPXFBJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase (CDK1)
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.81, ALogP 2.52, HBA 8, HBD 3, PSA 108.74, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UZIXBJYOLKMZJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.65, ALogP 4.08, HBA 7, HBD 3, PSA 125.38, QED 0.42
Compound (SMILES): CN(C)C(=O)Cn1c(-c2ccncc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: HAIXIRVYHHOFSB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Cl)cc1
InChIKey: CVTVQCMNNGHLKS-QPJJXVBHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.92, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)c(-c2cc(CNC(=O)CCCCCCCC)cc(OC)c2O)c1
InChIKey: UPHWRBUJFNEXQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1; (weak agonist activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.8, ALogP 7.52, HBA 6, HBD 4, PSA 117.12, QED 0.11
Compound (SMILES): N#C/C(=C1/Nc2cc(C(F)(F)F)ccc2S1)c1ccnc(Cl)n1
InChIKey: DDJSHENQAINBKH-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 354.74, ALogP 4.56, HBA 5, HBD 1, PSA 61.6, QED 0.6
Compound (SMILES): Cc1cccc2[nH]cc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c12.O=C(O)C(F)(F)F
InChIKey: UQYQHPVTZRAGBA-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.46, ALogP 3.95, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: HIHHYOYYXYHMES-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.34, ALogP 2.93, HBA 6, HBD 2, PSA 73.63, QED 0.82
Compound (SMILES): CN(C)CCCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: SDENCFUNTKPESS-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 352.47, ALogP 3.25, HBA 7, HBD 2, PSA 76.87, QED 0.61
Compound (SMILES): C[C@H](C(=O)O[C@@H](C)CC1CCCCC1)N(C)C#N
InChIKey: NITPHAADQHSKKD-NWDGAFQWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 252.36, ALogP 2.69, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCO)n1
InChIKey: FKURLSHYSSGOCM-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.4, ALogP 2.68, HBA 7, HBD 3, PSA 93.86, QED 0.57
Compound (SMILES): COC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YCKZZSQHPZCEJR-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.41, ALogP 2.65, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): Nc1[nH]cnc2c(CN3CC(O)C(CSCc4ccccc4)C3)cnc1-2
InChIKey: GOJSQVMCDGVZQI-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.49, ALogP 2.22, HBA 6, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C(C)C)c1
InChIKey: PGALJPCPYFTCLO-NTEUORMPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.53, ALogP 5.46, HBA 5, HBD 0, PSA 65.07, QED 0.35
Compound (SMILES): COCCCNC(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C
InChIKey: TTXMIASHCRWOTD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Predicted binding affinity for beta secretase by linear interaction energy continuum electrostatics
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 506.45, ALogP 5.2, HBA 4, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc1.I
InChIKey: ZOSXFSJVCVUERD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.38, ALogP 3.97, HBA 4, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): O=S(=O)(NCCCn1ccnc1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: QCWLOIVYNILCTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 420.49, ALogP 3.08, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c21
InChIKey: XOHKNCJZSMLXPF-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 391.93, ALogP 2.66, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: UTMYMIAJAQWRHC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 433.38, ALogP 5.59, HBA 5, HBD 0, PSA 43.06, QED 0.51
Compound (SMILES): OCC(O)CNc1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)c1-2
InChIKey: TWEONIHFGKSPLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.42, ALogP 3.01, HBA 5, HBD 4, PSA 94.06, QED 0.42
Compound (SMILES): Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: APAOWMPUWGJZFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.6
Compound (SMILES): CN(C)C1CNC(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: NVFAYGFBOQLQLC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.06, ALogP 5.57, HBA 5, HBD 2, PSA 74.57, QED 0.44
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1cc(Br)nc(Cl)n1
InChIKey: AAPSRQNSBKGKAO-KPKJPENVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.64, ALogP 4.3, HBA 5, HBD 1, PSA 61.6, QED 0.46
Compound (SMILES): COCCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: RNYLBHVQMFNTKV-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.4, ALogP 2.94, HBA 7, HBD 2, PSA 82.86, QED 0.65
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(Br)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: SCWJRGNXCKCMBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.93, ALogP 6.42, HBA 6, HBD 1, PSA 63.3, QED 0.29
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccc2)n1
InChIKey: PICOXIVBYMHUQB-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.47, ALogP 4.54, HBA 6, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2c[nH]cn2)n1
InChIKey: QOEAHTBZGUOMCB-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.43, ALogP 3.26, HBA 7, HBD 3, PSA 102.31, QED 0.6
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(F)cc2)n1
InChIKey: BJOUDSKXEQXSPP-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 4.68, HBA 6, HBD 2, PSA 73.63, QED 0.62
Compound (SMILES): Cn1cncc1CCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: ZBLCCHFRRHOUIM-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.46, ALogP 3.27, HBA 8, HBD 2, PSA 91.45, QED 0.66
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(Cl)c(Cl)c2)n1
InChIKey: CIINOEBXKOBWCA-XSFVSMFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.36, ALogP 5.85, HBA 6, HBD 2, PSA 73.63, QED 0.49
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: FDGHCHXCSGYZGL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.03, ALogP 5.25, HBA 4, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCCCC1
InChIKey: VMFXYTSKMWPHQH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibitory concentration against N-palmitoylethanolamine acid amidase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.59, ALogP 6.77, HBA 1, HBD 1, PSA 29.1, QED 0.33
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1[N+](=O)[O-]
InChIKey: IPPIJLPKZDOCTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.4, ALogP 3.68, HBA 5, HBD 2, PSA 101.7, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: JIABWGUGVPHCNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 298.34, ALogP 2.72, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)cc3)cc2)C(=O)C(C)C)c1
InChIKey: WRRJHMNAEVJZSQ-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 427.54, ALogP 6.04, HBA 3, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: HQJVISVDMXOQSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human A1 receptors expressed in CHO cells; range is 299 to 411
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CCC(CC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32
InChIKey: XOTPNDIXHQGKHW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.44, ALogP 4.52, HBA 5, HBD 0, PSA 43.06, QED 0.64
Compound (SMILES): CN1CCCC1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCCC1COc1cncnc1
InChIKey: YNDCHCKPYHFVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 193.25, ALogP 0.95, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1CO[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1
InChIKey: OLWSMHJQKUAZRE-ZRXZBVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.49, ALogP 1.04, HBA 9, HBD 5, PSA 167.03, QED 0.33
Compound (SMILES): CC(C)N(C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIKey: UDFRNEIVASONOX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.66, ALogP 5.98, HBA 4, HBD 1, PSA 65.78, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VDJBGWTWCFAPCD-SFDMKYNQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 392.58, ALogP 6.76, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cccc([N+](=O)[O-])c3n2Cc2cc(-c3cc(Cl)cs3)on2)CC1
InChIKey: NIQLSRGENRRRBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 528.03, ALogP 5.57, HBA 8, HBD 1, PSA 106.44, QED 0.25
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2cccnc2)n1
InChIKey: DAWPHNTYTPLANE-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.43, ALogP 3.89, HBA 7, HBD 2, PSA 86.52, QED 0.68
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UKKWKHMQXPFBGW-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.55, ALogP 3.19, HBA 8, HBD 3, PSA 133.79, QED 0.49
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
InChIKey: ARPWHSPLGYJEMX-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 576.65, ALogP 3.94, HBA 10, HBD 0, PSA 155.02, QED 0.34
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(C#N)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: YNGBTQWWOMFMNU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.05, ALogP 5.53, HBA 7, HBD 1, PSA 87.09, QED 0.37
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(O)c1O
InChIKey: WQZGVMXTKSZPIH-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.47, ALogP 2.54, HBA 7, HBD 2, PSA 117.97, QED 0.67
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.69, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: LUPSYDSJDYGOGY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 563.75, ALogP 5.06, HBA 8, HBD 3, PSA 103.88, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIKey: YVVYDYHJKOXXTB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461.61, ALogP 5.2, HBA 4, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: URGQRYZWPGGROA-QGTPSMLHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.57, ALogP 6.84, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: BVGMOOZZMAZRCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 4.93, HBA 6, HBD 1, PSA 77.09, QED 0.37
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)cc3)cc2)C(=O)NC(C)C)c1
InChIKey: SNMMWLHMDHVBLW-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.56, ALogP 5.97, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=C(CO)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: IQMXPGPSCOVFEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.32, ALogP 2.44, HBA 4, HBD 3, PSA 82.45, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1NC(C)=O
InChIKey: INZGNWFXQYWYIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 9544 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.46, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCCCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: LPPXLESBELOVPC-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 337.49, ALogP 1.75, HBA 6, HBD 4, PSA 89.67, QED 0.57
Compound (SMILES): CCC(CC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIKey: OFEBEMWDYPSPFH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.47, ALogP 3.51, HBA 6, HBD 0, PSA 52.29, QED 0.69
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1
InChIKey: ARBUGBBNEFAECO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 391.43, ALogP 3.98, HBA 7, HBD 2, PSA 89.64, QED 0.49
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc(C(F)(F)F)cc3)ccc1-2
InChIKey: RAKQMEAGIZQABD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP 4.98, HBA 3, HBD 1, PSA 38.91, QED 0.53
Compound (SMILES): O=S(=O)(NCCCNN1CCOCC1)c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2
InChIKey: YOAYRBMFVGMLAA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.54, ALogP 2.16, HBA 7, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: HMXDWDSNPRNUKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human cannabinoid receptor 1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.27, ALogP 6.3, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): COC1CCN(c2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1
InChIKey: ULNJIIQVMGDXOP-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.46, ALogP 3.5, HBA 7, HBD 1, PSA 74.07, QED 0.83
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccc2)n1
InChIKey: LZHAOXGGAMNMLT-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.44, ALogP 4.5, HBA 6, HBD 2, PSA 73.63, QED 0.67
Compound (SMILES): CC(=O)c1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(C(C)=O)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O
InChIKey: ZBOVPCMOARVXCX-FIFLTTCUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 600.67, ALogP 4.33, HBA 10, HBD 0, PSA 170.7, QED 0.32
Compound (SMILES): CC(C)N(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: NXFKRXRDCGXBNM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.56, ALogP 5.92, HBA 3, HBD 1, PSA 62.54, QED 0.53