lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: OLBPGRQBPDNABF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 2.46, HBA 4, HBD 3, PSA 99.77, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
InChIKey: NXDKJWPLVWUKRS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 609.68, ALogP 4.22, HBA 9, HBD 1, PSA 127.99, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F
InChIKey: WYPIMZRCEFEPBN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 792.64, ALogP 8.02, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)cccc2c1=O
InChIKey: QINUQIXOUYBPRY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 620.67, ALogP 3.78, HBA 10, HBD 1, PSA 151.78, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2=O)c1
InChIKey: JWYRIVABJXWPRG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 752.7, ALogP 7.19, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIKey: COEVCTWDIQBWEC-SEBRYRKESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.38, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): N=C(N)c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1
InChIKey: PDEQARFHQBYMQI-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.54, ALogP 4.28, HBA 4, HBD 4, PSA 111.31, QED 0.32
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1F
InChIKey: ZRZPIJPTJQRRLE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.97, ALogP 5.02, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: SVFINWJPPDSGLB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 714.26, ALogP 6.63, HBA 9, HBD 2, PSA 141.39, QED 0.15
Compound (SMILES): CC1CC(c2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)=NNC1=O
InChIKey: ZUHSHMSFEYULCI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: SDCHIFHLMZWSKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.38, ALogP 4.29, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): NNC(=O)c1ccc(Cl)cc1
InChIKey: PKBGHORNUFQAAW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 170.6, ALogP 0.94, HBA 2, HBD 2, PSA 55.12, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
InChIKey: OTPCOGQCPMOGMX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 600.67, ALogP 4.69, HBA 9, HBD 1, PSA 127.39, QED 0.13
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O
InChIKey: UYZCRXKULSDXTA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 638.68, ALogP 3.01, HBA 10, HBD 2, PSA 171.08, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ANYZBXXMSODYCE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: JHSYCEYHQGMVCC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 767.8, ALogP 7.72, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIKey: HAPXDMSFBDESOL-FYWRMAATSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.5, ALogP 5.81, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NBQPMNATMOGLNT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 699.24, ALogP 7.47, HBA 9, HBD 1, PSA 129.36, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YWIJHCDHJCZLFM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 700.23, ALogP 6.24, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IPOVDWHRUSDRKN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 716.23, ALogP 5.47, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: QNOCHXNNNZISSR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 749.78, ALogP 6.44, HBA 10, HBD 2, PSA 150.62, QED 0.15
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: AADDKLKFCNPPIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 747.81, ALogP 7.59, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: YLFAFCSDNLBEIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 758.19, ALogP 7.37, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JSIOYLLLTSFGGX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 741.74, ALogP 6.86, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CWWVFQMJNYJQKE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 744.68, ALogP 6.35, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DIKNHFNGFPAMID-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 744.68, ALogP 6.95, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(-n2ccccc2=O)c(F)c1
InChIKey: SMTWGERLMINIGO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.96, ALogP 5.81, HBA 5, HBD 2, PSA 79.78, QED 0.31
Compound (SMILES): C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN(c1ncccc1NCC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: KKUVDQZGPPXHMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 496.64, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ZICISMADASVWBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 532.69, ALogP 3.91, HBA 6, HBD 3, PSA 99.84, QED 0.43
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ATVSSVJXPQDMPF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: XGOHRXQNQVENKV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.49, ALogP 5.41, HBA 5, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)c(Cl)c1
InChIKey: JKCWZKGFHCEGDT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity of the compoumd against human trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.42, ALogP 5.53, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)CC)ccc3[nH]2)CC1
InChIKey: OGVSYISXZXGSHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)C)cc3F)c2=O)c1
InChIKey: FVWOWORFCQFYEN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NRYHOMBCPNRUJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 730.66, ALogP 5.96, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: MHWGNSVLNNQWIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 264.29, ALogP 2.23, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: HIZGJGZWISZREI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O
InChIKey: LYLDPYNWDVVPIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-WVXCJSOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HZBQDEHUUGLLOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.52, ALogP 4.12, HBA 4, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: TVHACRDUPFKWBO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): O=C(CC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: RHJDMHSBBRFVQT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.41, ALogP 3.82, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1CNC(=O)N1
InChIKey: WJRBRSLFGCUECM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity towards Sigma opioid receptor type 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 100.08, ALogP -1.17, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: MKVBRDKUMBQNQV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccco3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: LOPJXNWIMDWJRO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 724.21, ALogP 6.94, HBA 10, HBD 2, PSA 154.53, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: SYARMMVDNAVUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: RSVAACUKXIGIGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 310.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: JNERZSAIKWMKMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ARZSHBUQUYOQDP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 702.6, ALogP 5.78, HBA 9, HBD 2, PSA 141.39, QED 0.23
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YTULTWSYNAMEQG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 753.77, ALogP 7.33, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
InChIKey: JKXFAOAAQSTEDR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 817.56, ALogP 7.56, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: XUPVSGKRAWKIFA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIKey: ZCKASIQCBRPNMH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): [Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2
InChIKey: PWFUPKSZVXCLNR-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory activity against human choline kinase was determined
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.52, ALogP 3.9, HBA 2, HBD 2, PSA 31.82, QED 0.44
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C
InChIKey: KLKKWCPJBTXWOV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.67, ALogP 3.99, HBA 5, HBD 2, PSA 50.43, QED 0.47
Compound (SMILES): NNC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LYGGDXLOJMNFBV-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 181.15, ALogP 0.2, HBA 4, HBD 2, PSA 98.26, QED 0.29
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CDJLYAGDTVMTRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.66, ALogP 4.03, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IITNFWMVJHMXOV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: RHSHLPBWADWWMO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 764.67, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: HUYZFSOAXSLWIU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 778.7, ALogP 7.46, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1Cl
InChIKey: ZKJPLGJFGCDALG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 747.11, ALogP 7.07, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): NNC(=O)c1ccncn1
InChIKey: NWTQBXDLKZTWAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.13, ALogP -0.92, HBA 4, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: AYOYRISPVKKGIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 292.35, ALogP 3.01, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): CN(c1ncccc1NC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HWFRGECNFTWHDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.61, ALogP 3.25, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ORMVNOAVWATWEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 568.75, ALogP 3.03, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-JGMVIRKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): CCCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: KOSSEJPYQJHMFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 278.32, ALogP 2.62, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MLMPVFPUHOABHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: DZKQDDOGORSZDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: INKGYVWYKROPLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 526.71, ALogP 4.67, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-QOFAJKBSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor
Measurement: IC50 = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: RCDATCVHPIFQKB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to CCK-B in rabbit gastric gland
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 451.57, ALogP 3.88, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: FREGHQKQLWGWHX-UDEADWOUSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of human Leucyl-tRNA synthetase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: AGNVQYRHDFXYKF-JGSPDANKSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of human Leucyl-tRNA synthetase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 577.68, ALogP 2.52, HBA 11, HBD 4, PSA 170.3, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1
InChIKey: NTKXMIPSJBNQQD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 6369 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.64, ALogP 4.02, HBA 5, HBD 2, PSA 79.6, QED 0.55
Compound (SMILES): C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: SAMBXFHUJGAXDI-UCLXNXGOSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BHDDXSALSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: OMUUAINOWNXZJK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.54, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: RCRCTBLIHCHWDZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor expressed in NG108-15 cells assessed as increase in intracellular free calcium concentrations
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: FLJHRLKNTNHFFK-OROVUUJTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.34, ALogP 0.29, HBA 5, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccn2)c1
InChIKey: ZATAGZNEJFFRSY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-SZPZYZBQSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCCCC2)c2ccccc21
InChIKey: CUILOIKYNXRMEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 5.44, HBA 3, HBD 0, PSA 17.4, QED 0.56
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cncnc2)c1
InChIKey: MADQTLUXXWHNRP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.91, HBA 4, HBD 1, PSA 78.67, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3COCCN3)cc2)c1
InChIKey: VGMIZPWPIODKIA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1O
InChIKey: CTWGJCJJBKHITF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.53, ALogP 4.02, HBA 4, HBD 5, PSA 111.23, QED 0.22
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: GMNSKOPBGHCMQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.04, ALogP 5.07, HBA 5, HBD 0, PSA 54.78, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIKey: UEJZUSCGOOMJMF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 5.18, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1
InChIKey: XPAAQZAJSPETQO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2227 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.58, ALogP 4.86, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: PVDTVYASYPQHGI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.54, ALogP 4.59, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIKey: YMDHLHZVVIBPIA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): Clc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIKey: RZOMPVHKLSITDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.2, ALogP 6.81, HBA 5, HBD 0, PSA 23.88, QED 0.29
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccccc3)cc2o1
InChIKey: RNNKCHJUBXFBQB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for binding affinity using [3H]MK-912 against Alpha-2 adrenergic receptor
Measurement: Ki > 4700 nM (pChEMBL 5.328000068664551)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cncc(-c2ccccc2)c1
InChIKey: JIGGOBDMVDMNHC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1
InChIKey: DSOZMZYFXRHZGI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIKey: IHQHRMDKNBEEEL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1
InChIKey: CNLRAYSXYSIRHX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.4, ALogP 4.25, HBA 5, HBD 0, PSA 83.29, QED 0.52
Compound (SMILES): CC(=O)C1CSSCC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-VAYPODTHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1533.8
Compound (SMILES): CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: IMTWWEPLAHMQFJ-UIKIISBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.32, ALogP -0.7, HBA 6, HBD 1, PSA 118.05, QED 0.41