lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: KGZZFGDXPHEADQ-NUEKZKHPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.49, ALogP 1.66, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)CC(CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: BYHAGGRGZOALGO-ASKATJPDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.45, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 188.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): Fc1ccc(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CC4)cc1
InChIKey: GCWSOKYFEWNCMI-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.45, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NC1CCCCC1
InChIKey: KMMVEHIYOWBLGW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.53, ALogP 4.1, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: RHBVTRYNCRFEPX-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BXECEDOJJMPMNB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.5, ALogP 4.29, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZZGWEFLUSUHZRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.66, ALogP 5.39, HBA 7, HBD 2, PSA 115.73, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: PISCFNDSARITBO-KGLIPLIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 309.43, ALogP 2.39, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)ncnc21
InChIKey: JXJYLIUAIVDUNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 243.25, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): Cn1c(-c2cccs2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: HIXOBFSLDIDLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.45, ALogP 2.72, HBA 7, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UIBIFUUBDLVHTJ-RTVRTQBESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.67, ALogP 5.28, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: NQLHYEYQMGRRTI-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.42, ALogP -1.01, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(CCc3ccccc3)=NO2)cc1
InChIKey: HPZCGLBBALBXSW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.53, ALogP 3.72, HBA 5, HBD 2, PSA 110.85, QED 0.57
Compound (SMILES): O=C1C=C(c2ccccc2Cl)c2ccccc2C1=O
InChIKey: WQPLUMZSCRFREI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.7, ALogP 3.54, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: AHVSCLQWBPQCNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: QMOWZMCEUUDPTM-YJLNNSPDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.51, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-CYBMUJFWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 3264 nM (pChEMBL 5.489999771118164)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): c1ccc2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QRIQNQYNWBQHLY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.76, ALogP 8.7, HBA 4, HBD 1, PSA 37.81, QED 0.17
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NAPUJZZCCVJTMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.61, ALogP 4.74, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CCCCc1nc2cccc(OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ACZMKFZUWWULIT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 2805.43 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.54, ALogP 5.28, HBA 6, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): N#Cc1ccc(C(=O)NCCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IMOJUBIDGIQNIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.52, ALogP 4.02, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): CCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ARXMRJQDGNRGDO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 7211.07 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCCC3)nc21
InChIKey: WGYABTABLJZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.44, ALogP 3.19, HBA 6, HBD 2, PSA 89.85, QED 0.5
Compound (SMILES): Cn1cnc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: KWXSUKIAQGKUHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 271.32, ALogP 0.99, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: WCFNJGZVGSNPGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.47, ALogP 2.55, HBA 9, HBD 2, PSA 121.64, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC2CCC1N2C
InChIKey: LMRSIESFCISDEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC2CCC1N2C
InChIKey: KLDDEIDULFIHBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): CC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HXFJNVBAELYAOB-WDQPUEAGSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 263.3, ALogP 0.1, HBA 7, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-SRHFXGPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: VZDDCGWIGRMTKB-XDKFSHSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.45, ALogP 1.29, HBA 4, HBD 0, PSA 78, QED 0.77
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: SLNJDPRNFIRCIP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.58, ALogP 5.01, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: BZJSHEKGGJTWLW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.58, ALogP 3.7, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RNFPQAYHCNOZCL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1101.54 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.54, ALogP 5.28, HBA 6, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IADLMALHTDAHCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 495.74, ALogP 8.31, HBA 4, HBD 1, PSA 37.81, QED 0.19
Compound (SMILES): O=C(CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: VFYQZTSTHAKQER-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.46, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: TVJGNZTYBOUSAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 578.65, ALogP 10, HBA 4, HBD 1, PSA 37.81, QED 0.15
Compound (SMILES): O=C(NCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: CSZLRTXLHDVGDH-WOJBJXKFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 365.45, ALogP 2.79, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIKey: GOPXHESWWYMFCB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.7, ALogP 6.33, HBA 4, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIKey: LZMJPLNFPWMYJE-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.49, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: JZHJELVVVUSHHT-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.78, ALogP -0.56, HBA 5, HBD 4, PSA 169.65, QED 0.51
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: SWJKQYBPSVCQOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@@H](O)CC(C)C)c1
InChIKey: YSUSWOLSOLLLPR-RTVRTQBESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.67, ALogP 5.13, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](O)C(C)C)c1
InChIKey: RRNALAYMXGNJNS-XSBVVTFOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.64, ALogP 4.74, HBA 4, HBD 3, PSA 81.67, QED 0.35
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VWEZMRRXAFMZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.58, ALogP 3.34, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): CCCCc1nc2cccc(CN(C)C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HSRGNXIIKVAUGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 2404.36 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.61, ALogP 5.34, HBA 6, HBD 1, PSA 75.52, QED 0.32
Compound (SMILES): CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RHWLMJVCTQINJS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 450.82 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.54, ALogP 4.77, HBA 6, HBD 2, PSA 92.51, QED 0.36
Compound (SMILES): Cc1ccccc1/C=C/CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: FJFLDQXXCJUUBR-XECBNOGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in guinea pig membranes
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
InChIKey: WDQMLODRNDPFTE-QEBNOZOASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.39, ALogP 4.02, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): O=C(O)CCCCCC[C@@H]1C2CCC(C2)[C@@H]1c1cccnc1
InChIKey: SMSRXWFVIGHRDT-IUSFWMAGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 301.43, ALogP 4.64, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: ZCTDTVUDURCGFX-LLVKDONJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 267.35, ALogP 1.37, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CS)C(=O)O)ccc1Cl
InChIKey: QMXFELFPZCPBDI-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.79, ALogP 0.1, HBA 5, HBD 4, PSA 126.56, QED 0.57
Compound (SMILES): CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DQNOTSAWJZKWSG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1393.16 nM (pChEMBL 5.860000133514404)
Descriptors: MW 480.57, ALogP 5.45, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): Nc1nc(N)c2c(n1)CCC1CC(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21
InChIKey: LCGIJUUGFUFBDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR)derived from Lactobacillus casei
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.49, ALogP 1, HBA 8, HBD 5, PSA 184.76, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: QQBJZBQHKVLMGW-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.29, ALogP -1.01, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: OXMLZNXTECBAEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CC[C@@H]2[C@@H]1[C@@H](C)C(=O)N2C(=O)C1CC1
InChIKey: DZSLJBTWCVDOIS-HBCLIMPMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 512.63, ALogP 1.96, HBA 6, HBD 1, PSA 107.1, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIKey: IWWVCDYBRWQDMG-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.67, ALogP 5.94, HBA 4, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1
InChIKey: URPBTVKRTSDIFK-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.52, ALogP 3.56, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc1Cl
InChIKey: SAJNEXHTLLJWKT-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.74, ALogP -0.35, HBA 5, HBD 4, PSA 163.86, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AKSMLLXRBFIIDE-CFVMTHIKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 364.47, ALogP 1.36, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: ARPXRILPIHWQDL-MVNQZMKCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.64, ALogP 4.89, HBA 4, HBD 3, PSA 81.67, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCCCCSc3nc(-c4ccc(N(C)C)cc4)c(-c4ccc(N(C)C)cc4)[nH]3)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: LOSSNRJIXWCAJB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 745.08, ALogP 10.12, HBA 8, HBD 2, PSA 70.32, QED 0.08
Compound (SMILES): c1ccc(-c2nc(SCCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: PEYVJLHNERHKOY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 572.8, ALogP 9.86, HBA 4, HBD 2, PSA 57.36, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: KNBDHQGRMFBRAV-ANLVUFKYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.75, ALogP -0.45, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)ccc1Cl
InChIKey: QRCSWNKKSMTNME-ZETCQYMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.73, ALogP -0.84, HBA 5, HBD 4, PSA 146.79, QED 0.56
Compound (SMILES): COc1cc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1O
InChIKey: VKNOGZMQNXGBCH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.5, ALogP 2.85, HBA 7, HBD 3, PSA 140.31, QED 0.51
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(=O)N(C)C)c3)[C@H]12
InChIKey: MVHFMMSPUWKBSA-FCRQHZQGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.62, ALogP 0.93, HBA 6, HBD 0, PSA 115.38, QED 0.54
Compound (SMILES): C[C@H]1C(=O)N(C(=O)C2CC2)[C@@H]2CCN(C(=O)C3CCCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]21
InChIKey: FTRJQCNESCLCSI-MPGQTVDGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 552.7, ALogP 2.83, HBA 6, HBD 0, PSA 98.31, QED 0.53
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C2CCC(C2)C1c1cccnc1
InChIKey: UZUUXEYJDKQWLL-OQVDQHMLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 299.41, ALogP 4.41, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1C2CCC(C2)[C@H]1c1cccnc1
InChIKey: WDQMLODRNDPFTE-KDQGZUQZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.39, ALogP 4.02, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: YSIMSJTXHCYDRM-VIFPVBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.85, ALogP 0.92, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1c[nH]c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZVYGSPOHTAYHJY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.45, ALogP 4.96, HBA 4, HBD 3, PSA 100.65, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)C(O)c2ccccc2)ccc1Cl
InChIKey: SXKLDLUTTVQFGK-LSLKUGRBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.82, ALogP 0.9, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: ZSHMPLDVQGPUEE-OFCAXSSNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.63, ALogP 3.13, HBA 5, HBD 3, PSA 86.71, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: MPMFVZNVKBJSHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 549.69, ALogP 6.79, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Cc1c(N)cccc1C(=O)N1CCC(N2CCC(C3(c4ccc(C(=O)NC(C)C)cc4)OCCO3)CC2)CC1
InChIKey: WXWHFWQBFOKYLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 534.7, ALogP 3.93, HBA 6, HBD 2, PSA 97.13, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(C4(c5ccc(C(=O)NC(C)C)cc5)OCCO4)CC3)CC2)c1N
InChIKey: HGQVASDPTOFFDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 534.7, ALogP 3.93, HBA 6, HBD 2, PSA 97.13, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: VIELMLHCIMBZBG-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.28, ALogP -1.49, HBA 5, HBD 4, PSA 146.79, QED 0.52
Compound (SMILES): CCCCc1nc2cc(Cl)cc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JQFOWEPKMNLUHH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 440.55 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.99, ALogP 5.71, HBA 7, HBD 1, PSA 98.58, QED 0.27
Compound (SMILES): CCCCc1nc2cc(C)cc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CCTCSCYEMGZZSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.57, ALogP 5.37, HBA 7, HBD 1, PSA 98.58, QED 0.3
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@@H](O)C(C)C)c1
InChIKey: RRNALAYMXGNJNS-MVNQZMKCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.64, ALogP 4.74, HBA 4, HBD 3, PSA 81.67, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VJXDWJXRLFSNLD-CPCISQLKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: WCNAWENKGGEKNT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.63, ALogP 6.23, HBA 7, HBD 1, PSA 98.58, QED 0.17
Compound (SMILES): CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZZAUQTZQTOCGDC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 317.69 nM (pChEMBL 6.5)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): CCC1CCC[C@@H](CCOc2c(-c3cc(C)cc(C)c3)c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc23)N1
InChIKey: LOMBPLWSHUPNFD-KEKNWZKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 560.1, ALogP 6.61, HBA 7, HBD 3, PSA 109.26, QED 0.22
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIKey: NCHRUPPPIFNPOD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 574.7, ALogP 5.27, HBA 6, HBD 3, PSA 118.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIKey: OQKWNURKYJHTHP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.5, ALogP 4.54, HBA 4, HBD 3, PSA 92.59, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIKey: BZXRDDWHRLMZAZ-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.47, ALogP 3.16, HBA 4, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: ZWYUEFIHPSYMKL-ZXNZYJFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 446.61, ALogP 3.16, HBA 4, HBD 3, PSA 86.71, QED 0.54
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1
InChIKey: WFUYLNHWUYWMHN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 3404.08 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.55, ALogP 4.98, HBA 7, HBD 1, PSA 98.72, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Cc1[nH]c(N)nc1[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C)C
InChIKey: SKRQZPUWZVJADT-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 275.78, ALogP 3.86, HBA 2, HBD 2, PSA 54.7, QED 0.87
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-FUHWJXTLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)[C@@H](S)Cc2ccccc2)CCCc2ccccc21
InChIKey: RDMQYBSCQCMLQC-NNBQYGFHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.51, ALogP 2.47, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(/C=C/c3ccccc3)=NO2)cc1
InChIKey: UBGBOXHNDPJBAS-JLHYYAGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 447.52, ALogP 3.8, HBA 5, HBD 2, PSA 110.85, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(O)O)c1
InChIKey: NXVAVZFJAUFMKI-ZJSXRUAMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.58, ALogP 3.42, HBA 5, HBD 4, PSA 101.9, QED 0.26
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OBBLEYQQNZBTSL-IKGGRYGDSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.52, ALogP 2.14, HBA 4, HBD 3, PSA 86.71, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: IHFRULUQJOUMSO-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-DGCLKSJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 3011 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1CCC[C@H](C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-AAEUAGOBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](C)O)c1
InChIKey: IJDYYTNTHROURD-NIRIFSCTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.58, ALogP 4.1, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SKZZRBRUHRIAGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 440.05 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: UACOVYDVQRXMCG-BEVDRBHNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.54, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(SCCCCCn3c(Nc4ccccc4)nc4ccccc43)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: ZZVKYIORYKXMKZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 589.77, ALogP 8.82, HBA 7, HBD 2, PSA 76.99, QED 0.1
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 384.44, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.66
Compound (SMILES): CCOC1=CC(=O)C(Cc2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIKey: PSTNYIFWPFWIGJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 303.36, ALogP 3.67, HBA 4, HBD 0, PSA 69.44, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(/C=C/c3ccco3)=NO2)cc1
InChIKey: IHQRVQUVWKEKQN-VAWYXSNFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.48, ALogP 3.39, HBA 6, HBD 2, PSA 123.99, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc1
InChIKey: DGXWQWMVPIJUKT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.37, ALogP 3.9, HBA 5, HBD 2, PSA 110.85, QED 0.55
Compound (SMILES): Cn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: GKLFVWBVLGOSKV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.41, ALogP 2.05, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: ZSLOSCKFJWHNAC-OIBXWCBGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.6, ALogP 3.06, HBA 4, HBD 4, PSA 102.5, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-FPMFFAJLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: IDYFIJMAKRNLNH-CZUORRHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 3005 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.29, ALogP 5.08, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): c1ccc2c(SCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IKDHJGMFECPDDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.82, ALogP 9.38, HBA 4, HBD 0, PSA 25.78, QED 0.15
Compound (SMILES): Clc1cc(Cl)c2nc3c(c(SCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c2c1)CCCC3
InChIKey: DOLXMZSLBMXBCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.65, ALogP 10, HBA 4, HBD 1, PSA 37.81, QED 0.15