lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCCO1
InChIKey: SFYRLUUNTCTRFX-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in rat cerebellum cytosolic fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.59, ALogP 6.85, HBA 3, HBD 0, PSA 35.53, QED 0.16
Compound (SMILES): CCO/N=C/C(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: FZZNSNUZOLBVKD-OATOSIDGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 174.24, ALogP 0.37, HBA 4, HBD 2, PSA 53.85, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LFUFVTQOVKMIOX-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.54, ALogP 3.54, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YRTPAGJEAKGFJE-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HGUGDVPBNFFDAR-LGWFJKSVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1096.31
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-CQSZACIVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccoc1
InChIKey: FAURYYBKRXAKAX-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.6, ALogP 7.08, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccco1
InChIKey: RIXAXWKZMIFQHD-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.6, ALogP 7.08, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HGUGDVPBNFFDAR-NVKXZJFQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1096.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: HJGHPWYMORIUAG-FFQQBTGJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1124.36
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: AHKPRMYZYZMEDA-SCTWWAJVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1146.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O
InChIKey: BEZIZHUQNFZUES-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.37, ALogP 1.28, HBA 4, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1
InChIKey: KKYNARPBLCWYRS-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.56, ALogP 2.13, HBA 7, HBD 3, PSA 87.22, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: KOYRATKRGRFXKI-SFHVURJKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.35, ALogP 1.98, HBA 3, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(N)=O)C(=O)O
InChIKey: LWIYDZZBJFGEHO-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.35, ALogP 0.12, HBA 7, HBD 4, PSA 142.83, QED 0.41
Compound (SMILES): Cc1sc(-c2ccccc2)nc1COc1ccc(CCCC2OC(=O)NC2=O)cc1
InChIKey: BMJSQIFEHACDIX-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in COS cells expressing PPAR gamma and RXR alpha
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.51, ALogP 4.66, HBA 6, HBD 1, PSA 77.52, QED 0.57
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O
InChIKey: DEHWDDWRZXNDCL-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.3, ALogP 2.93, HBA 6, HBD 5, PSA 131.11, QED 0.46
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(I)c3)nc2c1O
InChIKey: VHVZMHBNQVTTIP-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in 3'-end- processing
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.2, ALogP 3.82, HBA 5, HBD 4, PSA 110.88, QED 0.36
Compound (SMILES): CCN(CC)CCCCNc1nc2cc(Cl)c(Cl)cc2nc1-c1ccc(-c2cccs2)s1
InChIKey: MOTWHVHXEUGRAJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Compound binding was evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes prepared from Sf9 cells expressing human C-X-C chemokine receptor type 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.54, ALogP 7.93, HBA 6, HBD 1, PSA 41.05, QED 0.22
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cnn4CCCN4CCOCC4)cc23)c1
InChIKey: JZIOODYWXRIKDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.37, ALogP 4.21, HBA 7, HBD 1, PSA 68.1, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)cc1
InChIKey: JGFWKVOZNOCRII-PBZQEHOFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.56, ALogP 3.55, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): COc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: DAQYIUROFOIFAX-PBZQEHOFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 422.56, ALogP 3.55, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIKey: TWWQHCKLTXDWBD-MVTGTTCWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]farnesyl pyrophosphate binding to human farnesyltransferase
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 550.65, ALogP 3.7, HBA 7, HBD 4, PSA 145.33, QED 0.16
Compound (SMILES): COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FDCBFBSFHLWFFU-CBGVGXTISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 735.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1cccs1
InChIKey: ZNGWAJZYXIXAAF-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): Cn1c(=O)c2cc[nH]c2n(C)c1=O
InChIKey: SKJJVYVZMFKWBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 179.18, ALogP -0.43, HBA 4, HBD 1, PSA 59.79, QED 0.6
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: HGUGDVPBNFFDAR-NVTBXEIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1096.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: ZVKZIDWEGXCACW-VWIILWHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1076.27
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(CCc2ccccc2)C(=O)O)CSc2ccccc21
InChIKey: UWIKUJFVCXNPLG-LYKKTTPLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.48, ALogP 2.25, HBA 5, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MBFZWKSLOSAXDG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.51, ALogP 4.39, HBA 5, HBD 1, PSA 87.13, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccccc1)[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: SMNDSOQZBJYLJC-NBFOKTCDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.29, ALogP 3.21, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(ccn4CCN4CCOCC4)cc23)c1
InChIKey: SZOXQULADAMXOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 452.36, ALogP 4.42, HBA 6, HBD 1, PSA 55.21, QED 0.49
Compound (SMILES): C/C=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: AOEKXTNATAJARR-IERGNXEDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): COc1ccccc1CC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: UKMPQZNAHCQQAM-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.56, ALogP 3.55, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): O=P(O)(O)CN[C@@H](CC#Cc1ccccc1)c1nn[nH]n1
InChIKey: AWWVJFGCYBSRKO-NSHDSACASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 307.25, ALogP 0.41, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCCCC2)ccc1COc1ccc2c(c1)CCCC2
InChIKey: FPFDQGVPULORSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 335.49, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCCO/N=C/C(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: YOUILIJZVUZTEE-STEBJYADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
InChIKey: IJBZOOZRAXHERC-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: DMBWGVJFKNBDQZ-ZRTRUNILSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.71, ALogP 7.38, HBA 4, HBD 3, PSA 94.83, QED 0.1
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C/CCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: UAVUNEKHHDOGCG-QXXNBTIXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 428.55, ALogP 5.04, HBA 4, HBD 3, PSA 94.83, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccoc1
InChIKey: LUQCLMHCNLBLSQ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.56, ALogP 7.47, HBA 3, HBD 0, PSA 39.44, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)Cc1ccoc1
InChIKey: FCGZRGKHRSLYNZ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Maximum Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates at concentrations ranging from 0.5 to 100 uM
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 397.6, ALogP 7.38, HBA 2, HBD 0, PSA 33.45, QED 0.22
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: OPAKKEAZIKVTMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has M2 muscarinic receptor subtype.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.45, ALogP 3.29, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): Brc1cccc(Nc2nccc3ccccc23)c1
InChIKey: XLUUAOKSTRHPIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.17, ALogP 4.74, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1cccc2c(Nc3cccc(Br)c3)ncnc12
InChIKey: WCJIZSYSAHKAQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: DLEWBCCCSUQVHV-RFGFGPHLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 677.65
Compound (SMILES): CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: WPBDEAKMBXKMJE-WRZYPLBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 615.58
Compound (SMILES): COCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FMPLFSOTNDEXAS-BZUNMKEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 645.61
Compound (SMILES): CCC1=C2C3C=C(C)CC2(NC1)c1ccc(O)nc1C3
InChIKey: LWKCOSFHDJDLBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.36, ALogP 2.81, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC1=C(CC/C(C)=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BTFYSNDGWSYEGA-CCEZHUSRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.45, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BIQVHTUFNCTQQV-XPMHIUKKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 174.24, ALogP 0.37, HBA 4, HBD 2, PSA 53.85, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1ccsc1
InChIKey: SRJYIYYIALICKM-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.7, ALogP 7.94, HBA 2, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): Ic1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: ZRHRPGSSSVYBRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.23, ALogP 4.03, HBA 5, HBD 0, PSA 51.81, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccsc1
InChIKey: STMAJTBRXLMOCE-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.67, ALogP 7.55, HBA 2, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCOc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: YWEOUCGYEPVPNW-KGATWZRMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.68, ALogP 6.83, HBA 5, HBD 3, PSA 104.06, QED 0.11
Compound (SMILES): CN1CCC2(c3cccc(O)c3)C/C(=N/Nc3ccccc3)CC1C2
InChIKey: ZRDSJPSGCZDAAC-PTGBLXJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 335.45, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)(O)O)CCc2ccccc21
InChIKey: BNWWCJCEOOIWCA-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 535.44, ALogP 1.35, HBA 5, HBD 5, PSA 156.27, QED 0.25
Compound (SMILES): COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: HGSQVHQKPZWSOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.37, ALogP 3.21, HBA 7, HBD 0, PSA 78.11, QED 0.53
Compound (SMILES): Fc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: XEUMIWURCLCOPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.32, ALogP 3.56, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): OCC(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: YSBALMSOJQNWOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.26, ALogP 2.84, HBA 7, HBD 3, PSA 96.09, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O
InChIKey: FXBDPMBWPSLDQZ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.61, ALogP -0.37, HBA 8, HBD 4, PSA 162.73, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1cnc2ccccc2c1
InChIKey: XUNXFCUSSZWUCX-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.24, ALogP 3.82, HBA 4, HBD 1, PSA 54.35, QED 0.57
Compound (SMILES): O=C(O)CCCCCn1cnc2c1NC=NCC2O
InChIKey: DCNRYQVPBLIOAY-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.3, ALogP 1.02, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: XECZBZWECQIBDA-LELZANKISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 428.95, ALogP 3.64, HBA 5, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): CN(C)CCCn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: KSESIAIRSPHRBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.35, ALogP 5.04, HBA 5, HBD 1, PSA 45.98, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(C(C)Oc2ccc(C(=O)N3CC(CCCC(=O)O)c4ccccc43)cc2)cc1
InChIKey: MGTQWDJEFUTOBO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 485.62, ALogP 7.02, HBA 3, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-JWQCQUIFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampal membranes using [3H]prazosin as radioligand
Measurement: Ki = 40.33 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: IGDHQJMAOBJFFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 396.29, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.53
Compound (SMILES): OCCN(CCO)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: OSXILVFPMQVTSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.34, ALogP 3.4, HBA 6, HBD 4, PSA 97.3, QED 0.32
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: UMPGWHXDJJYISZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: ABBUKNGJXDJYGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): c1ccc(CCSc2nnc(-c3ccncc3)o2)cc1
InChIKey: HCSLTEJWVSDLGQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 283.36, ALogP 3.47, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: NIOMFYFRNRJACO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.34, ALogP 3.12, HBA 6, HBD 1, PSA 89.11, QED 0.72
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C1C2
InChIKey: WSDLQABQPVKWMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.42, ALogP 4.13, HBA 2, HBD 2, PSA 39.26, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNCC3c3ccccn3)cc12
InChIKey: FOTDOIGKSDTJRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 483.61, ALogP 5.44, HBA 6, HBD 1, PSA 67.6, QED 0.3
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: MQUPYBNEHBXUCU-JBACZVJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV (DPP IV)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.5, ALogP 0.55, HBA 5, HBD 5, PSA 148.75, QED 0.36
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3c(ccc4ccccc43)c12
InChIKey: LAODXGIVJPBGKB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 208.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.48, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccnc2ccccc12)c1ccccc1O
InChIKey: ULFBABPETWHPDV-YBFXNURJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)c2ccccc12
InChIKey: MDBAJHBQNURSRZ-KGENOOAVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.39, ALogP 3.67, HBA 3, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccccc1F)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: LEUUZEFIWDNUGB-SFTDATJTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.4, ALogP 1.81, HBA 4, HBD 5, PSA 135.96, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(O)c(O)c2)c2ccccc12
InChIKey: AKXMXGNCQLVIPQ-CIAFOILYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.39, ALogP 3.08, HBA 5, HBD 3, PSA 85.16, QED 0.38
Compound (SMILES): CC(=O)NCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: IOLHLQDKROZOOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.33, ALogP 1.36, HBA 5, HBD 3, PSA 109.83, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)C(=O)c1ncco1
InChIKey: VNDQKKVLWCFNIJ-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.54, ALogP 7.14, HBA 3, HBD 0, PSA 43.1, QED 0.18
Compound (SMILES): C[C@@]1(CC(=O)Nc2ccccc2)CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: CWRNSJZGXHEFDM-FQEVSTJZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.29, ALogP 3.14, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): Cc1nc(Nc2cccc(Br)c2)c2ccccc2n1
InChIKey: USHLEHWRIXTPMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.19, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCCCC(C)(C)[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: NWYKVXPSSKITNL-OUUBHVDSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.57, ALogP 4.13, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: WMHAOJIJVNDMKA-BRIYLRKRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.52, ALogP 3.49, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QNFHAEGRXOJMNE-OVSBLWBDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 705.71
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
InChIKey: SAHIWIHDGKJMDR-DWTJSFPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 753.75
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: AFOIEYUTFXWKLV-ZKLLZQCYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1214.22
Compound (SMILES): O=C(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CBFIWURGLMUIDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 397.23, ALogP 4.18, HBA 5, HBD 2, PSA 80.04, QED 0.54
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccc4ccccc4c3c12
InChIKey: HPUSLEQBUFQORT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC(CCO)C3)cc12
InChIKey: AMGPQKPUEYAJPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.58, ALogP 4.06, HBA 6, HBD 2, PSA 74.94, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccnc3ccccc23)c2ccccc12
InChIKey: BNZVIPLNSKRRGL-MFKUBSTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.44, ALogP 4.22, HBA 4, HBD 1, PSA 57.59, QED 0.43
Compound (SMILES): COc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MLCUFIVGGFREKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.41, ALogP 3.32, HBA 5, HBD 2, PSA 89.96, QED 0.56
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)O
InChIKey: OCMHCUXUMCNAQJ-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.34, ALogP 0.72, HBA 7, HBD 4, PSA 137.04, QED 0.43
Compound (SMILES): C[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32
InChIKey: VOURPNBEHYEEGV-RISCZKNCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 428.29, ALogP 3.53, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: YMRWVEHSLXJOCD-SCOYTADVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.54, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): O=C(O)C(=O)O.c1ccc(NCc2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: ABNOHDQRTQDOLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.54, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): O=C(O)CCCn1cc(C(=O)c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2ccccc21
InChIKey: MNNZOPPYPYHVLI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested in vitro for its inhibitory activity against human 5Alpha-R1 expressed as potency.
Measurement: Potency = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.55, ALogP 6.41, HBA 5, HBD 1, PSA 77.76, QED 0.25
Compound (SMILES): CCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IXGRBJFUCJIPJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.51, ALogP 3.62, HBA 6, HBD 1, PSA 96.36, QED 0.64
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(F)cc2)[C@H](O)C[C@@H]1O
InChIKey: BTTDPLCDPXPOEM-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: XXQQFGMMETXGOJ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 622.67, ALogP 6.01, HBA 7, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: SVFKQHLOBRUZGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: LMLOVKBFKXDYEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.51, ALogP 4.73, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: PALDCHIOOFOOFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCCN3CCC(O)CC3)c12
InChIKey: AMINWDBXDFTOJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COc1ccccc1Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: TWZLBEKNARALNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.41, ALogP 3.32, HBA 5, HBD 2, PSA 89.96, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: XLTKBDZXXGQCSC-TWGQIWQCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 218.21, ALogP 0.88, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): NCCc1c[nH]c2ccc(CCCc3nc(Cc4ccccc4)no3)cc12
InChIKey: JTBDYCCVUAQYMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.46, ALogP 3.82, HBA 4, HBD 2, PSA 80.73, QED 0.5
Compound (SMILES): Cc1noc(CCCc2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: FZVHHUSZLLUIQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.36, ALogP 2.54, HBA 4, HBD 2, PSA 80.73, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCCCC2)ccc1COc1ccc2c(c1)CCC2
InChIKey: KANNLHQUCQLFNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BUKONZRBBJLING-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 323.48, ALogP 5.2, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)NC1CCCCC1
InChIKey: MZLLRNJSSPQALL-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 405.5, ALogP 2.08, HBA 7, HBD 4, PSA 128.84, QED 0.39
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)OCc1ccccc1
InChIKey: VGNWEUWZTLRFNQ-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.46, ALogP 2.37, HBA 8, HBD 3, PSA 126.04, QED 0.33
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JMXRYZISHCQKQY-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.c1cc(CN2CCCCC2)ccc1COc1ccc(CN2CCCCC2)cc1
InChIKey: CBKISQCFJKYIIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.56, ALogP 5.24, HBA 3, HBD 0, PSA 15.71, QED 0.66