lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: DRSVDVXAHLCBSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 532.69, ALogP 7.25, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: NHJBBYUELQWHJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.82, ALogP 6.25, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: QPEHOCICIVWIMK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.27, ALogP 6.9, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: LRBUKMYVKOITTQ-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.15, ALogP -1.73, HBA 15, HBD 7, PSA 299.9, QED 0.14
Compound (SMILES): CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: WUXWLMUYIMIUQQ-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 562.15, ALogP -1.66, HBA 14, HBD 7, PSA 290.67, QED 0.16
Compound (SMILES): N#CCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: YXQHIYLIDUDMIY-QCNRFFRDSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 617.18, ALogP -1.45, HBA 16, HBD 7, PSA 323.69, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OSWBYGPIMIOTRO-JANFQQFMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 638.2, ALogP -3.01, HBA 17, HBD 9, PSA 340.36, QED 0.09
Compound (SMILES): Cc1cccc2c1cnn2N=C1NCCN1.Cl
InChIKey: RIIKXDYNKVYPIX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 38530 nM (pChEMBL 4.409999847412109)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cl.Clc1cccc2c1cnn2N=C1NCCN1
InChIKey: ICBFMBLEMORIOA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 31460 nM (pChEMBL 4.5)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): COc1cccc2c1cnn2N=C1NCCN1.Cl
InChIKey: GHCMYXVCTLUZBN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 231.26, ALogP 0.36, HBA 4, HBD 2, PSA 63.47, QED 0.78
Compound (SMILES): Cc1ccc2c(cnn2N=C2NCCN2)c1.Cl
InChIKey: OIOUGNPUDFXXPB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 20310 nM (pChEMBL 4.690000057220459)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc2c(cnn2N=C2NCCN2)c1
InChIKey: QVQDMLXRGHCJKX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PEASPLKKXBYDKL-FXEVSJAOSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 4491.94
Compound (SMILES): COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
InChIKey: ADPBTBPPIIKLEH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.27, ALogP 2.49, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n(Cc2ccccc2)c1=O
InChIKey: XNEMCLZXTHLYHS-IXYNUQLISA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 348.36, ALogP -1.02, HBA 8, HBD 3, PSA 113.92, QED 0.65
Compound (SMILES): Cc1cn(Cc2ccc(/C=C/CC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: YAHKPKGASAMYRC-NSCUHMNNSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 300.31, ALogP 1.38, HBA 4, HBD 2, PSA 92.16, QED 0.87
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1
InChIKey: SUJWYCOLCGNFBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.43, ALogP 3.07, HBA 8, HBD 1, PSA 107.59, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccc(OC)cc4)nc23)cc1
InChIKey: HHWJIRLIHUBABC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 469.46, ALogP 3.08, HBA 9, HBD 1, PSA 116.82, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1cccc(I)c1
InChIKey: AUKCJGDVUGSSLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 507.29, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.38
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(C=O)cc3)n2)cc(OC)c1OC
InChIKey: NCCTXSAAPZYIRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.39, ALogP 3.73, HBA 7, HBD 1, PSA 82.57, QED 0.64
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)cc(OC)c1OC
InChIKey: IGQDHCBOWJMFJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.52, ALogP 5.56, HBA 7, HBD 3, PSA 106.63, QED 0.31
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(C#N)c3)n2)cc(OC)c1OC
InChIKey: LZUWHUVYWDFJSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.39, ALogP 3.78, HBA 7, HBD 1, PSA 89.29, QED 0.71
Compound (SMILES): COc1cc(Nc2cncc(-c3ccc(C(N)=O)cc3)n2)cc(OC)c1OC
InChIKey: LZLKDDDQYGMZTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.4, ALogP 3.01, HBA 7, HBD 2, PSA 108.59, QED 0.65
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: VITRCNYIRMGWGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.39, ALogP 3.8, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1
InChIKey: ALVRTKGVHQDHNJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.39, ALogP 3.51, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CC(=N)NCc1cccc(NC(C)=N)c1
InChIKey: KNRQINBOWKLIOG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 204.28, ALogP 2.18, HBA 2, HBD 4, PSA 71.76, QED 0.45
Compound (SMILES): CC(=N)Nc1cccc(CNCc2cccc(C(C)=N)c2)c1
InChIKey: QPWHVQLRYUADTC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 4, PSA 71.76, QED 0.48
Compound (SMILES): CC(=N)Nc1cccc(CSC(=N)N)c1
InChIKey: NREBOUIAMSLKKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 222.32, ALogP 2.22, HBA 3, HBD 4, PSA 85.75, QED 0.47
Compound (SMILES): CC(=N)Nc1cccc(S(N)(=O)=O)c1
InChIKey: UUVSPVMOZXJDSE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 213.26, ALogP 0.74, HBA 3, HBD 3, PSA 96.04, QED 0.5
Compound (SMILES): CC(=N)Nc1cccc(NN)c1
InChIKey: KOEUGYXRHGMVSI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 164.21, ALogP 1.38, HBA 3, HBD 4, PSA 73.93, QED 0.23
Compound (SMILES): CC(=N)Nc1cccc(C(=N)N)c1
InChIKey: LUISSIAJYDEMRS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 176.22, ALogP 1.38, HBA 2, HBD 4, PSA 85.75, QED 0.41
Compound (SMILES): CC(=N)Nc1cccc(NC(C)=N)c1
InChIKey: GNBJEYDGLAAEGB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 190.25, ALogP 2.5, HBA 2, HBD 4, PSA 71.76, QED 0.43
Compound (SMILES): N=C(CN)Nc1cccc(CN)c1
InChIKey: BWNWOGRCONOOAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 178.24, ALogP 0.49, HBA 3, HBD 4, PSA 87.92, QED 0.4
Compound (SMILES): CC(=O)N(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: SNCRDVLRIZVJEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 20.88 nM (pChEMBL 7.679999828338623)
Descriptors: MW 566.82, ALogP 7.76, HBA 5, HBD 1, PSA 58.12, QED 0.15
Compound (SMILES): c1ccc2c(NCCCCNCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: SINYXCPCJRMJOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 2.672 nM (pChEMBL 8.569999694824219)
Descriptors: MW 524.78, ALogP 7.5, HBA 5, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CC(=O)N(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GQFXELZZSUDRNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.223 nM (pChEMBL 9.649999618530273)
Descriptors: MW 549.76, ALogP 7.08, HBA 5, HBD 2, PSA 70.15, QED 0.2
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCC(N)=O
InChIKey: RGEINXVNLYVZRS-OCUNRLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.61, ALogP 2.51, HBA 6, HBD 3, PSA 117.69, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(N)=O
InChIKey: PILCISDJZUQFIS-AFKBWYBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.46, ALogP 1.82, HBA 4, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): NC(=O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O
InChIKey: JROLEHSCUWACRC-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 278.29, ALogP 0.91, HBA 5, HBD 2, PSA 100.7, QED 0.8
Compound (SMILES): COc1cc(Nc2nc(-c3cccc(NC(C)=O)c3)cnc2NC(C)=O)cc(OC)c1OC
InChIKey: FOLDYQZDOCDFHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.48, ALogP 3.83, HBA 8, HBD 3, PSA 123.7, QED 0.47
Compound (SMILES): CSCC(=N)Nc1cccc(CN)c1
InChIKey: PYGPVCGDWRVSFT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 209.32, ALogP 1.9, HBA 3, HBD 3, PSA 61.9, QED 0.52
Compound (SMILES): CN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYIUVKGLWBPAQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.0118 nM (pChEMBL 10.930000305175781)
Descriptors: MW 521.75, ALogP 7.17, HBA 5, HBD 2, PSA 53.08, QED 0.21
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O)NO
InChIKey: YNKFVLYVZTWOPK-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.39, ALogP 3.02, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O)NO
InChIKey: AWHBXSZTMBOQGO-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.39, ALogP 3.02, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)NO
InChIKey: HCTRTWMUYIANAS-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 384.41, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)cc2)C1=O)NO
InChIKey: BPHXIOZIZYLRJA-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2 assessed as reduction of D,L-glyceraldehyde by spectrophotometry
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 354.39, ALogP 2.9, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 3 of human CXCR4 H113A mutant expressed in COS7 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 H113A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): C(=C1\CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc2cc(C3=CN4CCC3CC4)ccc2c1
InChIKey: KZWBNNXTWZPPPP-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 265.36, ALogP 3.91, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): C1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2
InChIKey: OKNMXSHKBLYYKN-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.39, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCOC(=O)COc1cc(C(=O)O)c(O)c2ccccc12
InChIKey: JWAJPJVUIOBOOM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 preincubated for 10 mins
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 290.27, ALogP 2.19, HBA 5, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OZBCBUFVJIQFDB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 4.91, HBA 4, HBD 1, PSA 68.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: JANZNJGVOWUOBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.48, ALogP 5.05, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: PAVCLAGPWORXFT-XZOQPEGZSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 499.73
Compound (SMILES): COc1ccc([C@@H]2O[C@@]2([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C)cc1
InChIKey: UAPKJWGGDRGCRZ-BJKOFHAPSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.76
Compound (SMILES): Cc1ccc([C@@H]2O[C@@]2([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C)cc1
InChIKey: NMIADJOHCWODGZ-BJKOFHAPSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: FKWSTDFHAXMAIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: PWCJRVHHEVIVSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): CN(CC#Cc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: PXAWWPNIQSYFSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.24, HBA 4, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CN(CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: XXDNJZWVKFFOLZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 3.84, HBA 3, HBD 1, PSA 45.47, QED 0.68
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccccn1
InChIKey: OKCVTMHNLNNNLD-FCHUYYIVSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1cccnc1
InChIKey: YDIVGJMBROWTKB-FCHUYYIVSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccncc1
InChIKey: QYTYFQWOBHCQNX-FCHUYYIVSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccsc1
InChIKey: ODLMMEHQKSVDKG-LEWJYISDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 460.77
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: NUFSAZSMSFQENI-YJJPMGAVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.36, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-UROCCOEBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-PRSVDJLGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: SGEQJIBDLCPLBU-DORXLWPQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 4.51, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccco1
InChIKey: RCSSSQNDUBFINS-LEWJYISDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 444.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: FBTLXMKHTKDMQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.52, ALogP 5.63, HBA 4, HBD 1, PSA 76.22, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YCJCCXANVWILMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: QEVQBINBSHZTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIKey: OSSJMBVEKCHVPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.53, ALogP 6.24, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: UHNBBKCHPZLRHF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 3.82, HBA 4, HBD 1, PSA 58.36, QED 0.63
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: MDNLTAZSVNZLIV-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4.43, HBA 3, HBD 1, PSA 45.47, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: HBGMBWWOCFYKFE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.49, ALogP 4.97, HBA 5, HBD 2, PSA 80.29, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: NXIZZTBLFKHJCV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.49, ALogP 4.61, HBA 5, HBD 2, PSA 80.29, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: FCXQPXFVLDZXHP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.52, ALogP 4.95, HBA 5, HBD 1, PSA 71.5, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)Cc1nc(-c2ccccc2)oc1C
InChIKey: QWVMMWLVLYZWJO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 4.87, HBA 5, HBD 1, PSA 88.57, QED 0.39
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[K+]
InChIKey: OFTBRNWIVLIFIS-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 320.39, ALogP 3.35, HBA 2, HBD 2, PSA 56.33, QED 0.77
Compound (SMILES): O=C(CCCCn1cc(-c2ccccc2)nn1)NO
InChIKey: ZTCDJRLFCRTGMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 260.3, ALogP 1.62, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: SXFRRTXXOBPEDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3-beta assessed as incorporation of [gamma-33P]-ATP into YRRAAVPPSPSLSRHSSPHQSpEDEEE substrate after 30 mins by scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(CCc1ccccc1)CC3.[K+]
InChIKey: RLHDFPCPRIVLJF-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 3.4, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c([C@@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)s1
InChIKey: PMIAIKWRXUGRQG-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.52, ALogP 5.12, HBA 5, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc([N+](=O)[O-])cc1
InChIKey: XOXKVAOVWLVYET-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor dicoumarol by Hoechst 33258 staining based assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 364.36, ALogP 3.36, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): CCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: QSIATCJESDESEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.45, ALogP 2.92, HBA 9, HBD 0, PSA 82, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of NOS2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): N#Cc1cccc2c(Br)n[nH]c12
InChIKey: MRGZUAUMTMLMTE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 222.04, ALogP 2.2, HBA 2, HBD 1, PSA 52.47, QED 0.74
Compound (SMILES): Cc1cc(Cl)cc(C)c1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: IDGWWFQBFRONBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 491.85, ALogP 6.56, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCc1cc(Cl)ccc1-2
InChIKey: UKLKVOUOPCWDIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XACAXTUDTIBBSW-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 640.22, ALogP -0.3, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QQTHTJVJKRGTAC-FMKGYKFTSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.26, ALogP -0.03, HBA 15, HBD 7, PSA 299.9, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HPDQGYIGIVCECG-IGZWYBIHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CC[C@]1(O)O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: IRHOAYPWMKMNPQ-MLTZJJJHSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 724.29, ALogP -3.14, HBA 19, HBD 10, PSA 369.82, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-JZMIEXBBSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-ABVWGUQPSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RZHCKCCBWWACOW-BHARQNLVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(O)C[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HBRQZJDFQWHINU-SELJRJPRSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 710.26, ALogP -3.53, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc(I)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]3OC(Cc4ccccc4)O[C@H]32)c(=O)[nH]1
InChIKey: QLNLOFBLBCXERM-RLNMLFRGSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 938.36, ALogP -1.07, HBA 19, HBD 7, PSA 335.92, QED 0.07
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HIKNCKKYLUUROS-NCOIDOBVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 822.44, ALogP -1.45, HBA 21, HBD 10, PSA 370.31, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YQQXUGVEZWDLKO-NCOIDOBVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.32, ALogP -3.49, HBA 20, HBD 10, PSA 395.22, QED 0.08
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FPNPSEMJLALQSA-MIYUEGBISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=S)[C@H](O)[C@@H]3O)O2)c(=O)n1
InChIKey: FYCRPTCGPHMUOQ-MIYUEGBISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 789.39, ALogP -1.5, HBA 21, HBD 9, PSA 373.2, QED 0.08
Compound (SMILES): Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)O3)c2[nH]1
InChIKey: FZOKIFDNPVZUQG-DBBURVGMSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 813.35, ALogP -3, HBA 22, HBD 10, PSA 418.95, QED 0.07
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-QWKHPXNBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OFVNFLUJGDNPPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at cloned androgen receptor-ligand binding domain expressed in african green monkey COS7 cells by two hybrid luciferase assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 310.33, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): CC(C)(O)CCc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: ACEVGPZZRBXKDD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.96, ALogP 6.64, HBA 4, HBD 2, PSA 96.49, QED 0.29