lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cc(CN5CCOCC5)c4cc23)c1
InChIKey: GQMMJLLDUVOKED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.33, ALogP 4.45, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): O=C(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CFJDWNWGKOBXBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.22, ALogP 3.57, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1)C(=O)OCC
InChIKey: QMTBJIKALBZZFN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 456.54, ALogP 2.9, HBA 9, HBD 2, PSA 115.04, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)Cc1cccs1
InChIKey: HOXXZIGMLCYDKG-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): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1cccs1
InChIKey: YYJVDMAYLZCQID-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
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(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: IGAOCAHKLPJURR-VWLOTQADSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.48, ALogP 3.69, HBA 3, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O
InChIKey: LITPKWHXBVRJFG-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.41, ALogP 0.98, HBA 5, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)O
InChIKey: UJDQJONXBJDHMR-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.36, ALogP 1.42, HBA 4, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@@H]2O
InChIKey: CTLFZKBHJPSVMV-SLTAFYQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 2
Measurement: Ki > 275 nM (pChEMBL 6.560999870300293)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): COC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: SHLGVUBRPWNMLF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from CHO cell membranes expressing human CX3C chemokine receptor 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.35, ALogP 2.74, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: ZGDBKHJMLZCBJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.39, ALogP 4.61, HBA 5, HBD 2, PSA 60.08, QED 0.43
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: QPWOGFCBUYWSSQ-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.2, ALogP 0.88, HBA 3, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): O=C(O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: AIDNQXLLHNXJPG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from CHO cell membranes expressing human CX3C chemokine receptor 2 (CXCR2 filter mat binding assay)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.32, ALogP 2.65, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: FJKQVAPDGNHWQV-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.37, ALogP 2.16, HBA 3, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(C(=O)O)C(=O)NCCc1ccccc1
InChIKey: RBWOXWHYYOMFDY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 427.51, ALogP 1.99, HBA 7, HBD 4, PSA 128.84, QED 0.34
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)NCc1ccc(Cl)cc1
InChIKey: CEZUBTIRYSPQFO-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 433.9, ALogP 2.21, HBA 7, HBD 4, PSA 128.84, QED 0.35
Compound (SMILES): NCCc1c(NC(=O)[C@H](CC#Cc2ccccc2F)NCP(=O)(O)O)[nH]c2ccccc12
InChIKey: CZAWQIOULAMVAY-FQEVSTJZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.43, ALogP 2.28, HBA 4, HBD 6, PSA 140.47, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1
InChIKey: CHYTYNWDGNFICV-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 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: HIILOVHYWAEGDS-QBHOUYDASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 513.54, ALogP 5.03, HBA 5, HBD 4, PSA 124.02, QED 0.19
Compound (SMILES): Cc1nc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccccc3)NC2=O)c[nH]1
InChIKey: HEOQNUAQOHARQX-UCJIMMPYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1110.34
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C1CCC2C1
InChIKey: DROVYJMNJGWKQD-JLHYYAGUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 304.39, ALogP 5.31, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: QERBKNIPLFMBDE-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.38, ALogP 2.02, HBA 3, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIKey: YVJGCQAEHPDHCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.26, ALogP 2.91, HBA 4, HBD 2, PSA 92.47, QED 0.64
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: CMLNDCUXASGBMQ-NQUQXYBYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=87%)
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.5, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): CCCCCC(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: QPBFLOWZPFHTHE-ADVKVLRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 733.76
Compound (SMILES): NCCc1c(NC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)(O)O)[nH]c2ccccc12
InChIKey: GHDFGPQHLSHHMQ-FQEVSTJZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476.42, ALogP 2.42, HBA 4, HBD 6, PSA 140.47, QED 0.22
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: SNEASOMYEIJPCK-SFQUDFHCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 414.96, ALogP 5.7, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: XYUHJAIPECDEBR-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 570.7, ALogP 5.85, HBA 4, HBD 3, PSA 101.14, QED 0.2
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1
InChIKey: UUMKQZVEZSXWBY-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.33, ALogP 1.88, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MTSNDBYBIZSILH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cnn4CCN4CCOCC4)cc23)c1
InChIKey: ZNHHYTFVIUDETO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.34, ALogP 3.82, HBA 7, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[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: OZQPRMAYOQICHP-LOBOJTKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 1117.28
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(C(C)C)ccc3c2)CC2CCC1N2C
InChIKey: OBQNBIYHGKLYKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 349.52, ALogP 5.51, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(I)ccc3c2)CC2CCC1N2C
InChIKey: HPOGLTQFYAJYLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.33, ALogP 4.99, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.33, ALogP 3.07, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): C=C(C)c1c(OC)ccc2cc(C3CC4CCC(C3C(=O)CC)N4C)ccc12
InChIKey: HNDBRFIOUNWISY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.53, ALogP 5.43, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCC(=O)C1C(c2ccc3c(CC)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: AEOXYMZMDLKZPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.52, ALogP 4.96, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCc1ccoc1
InChIKey: RUJDAYLPXBMWEC-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 369.59, ALogP 7.51, HBA 2, HBD 1, PSA 25.17, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
InChIKey: FZNNBSHTNRBBBD-DOFZRALJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]ccc4cc23)c1
InChIKey: BBFWQWIFLDQYQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 339.2, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCc1ccco1
InChIKey: PZFYXVJBUZGUQW-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 8.19, HBA 3, HBD 0, PSA 30.21, QED 0.21
Compound (SMILES): Cc1ccccc1CC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: KPGHPIKMOMXLLY-BVAFDOMYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 3.85, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)C)c3ccccc23)CC2CCC1N2C
InChIKey: RBRMVWHMOIEQRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.52, ALogP 5.51, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)O)cc4)ccc3cc21
InChIKey: KBUHKLGVLUHYJL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 8659.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.17, ALogP 3.24, HBA 4, HBD 3, PSA 106.49, QED 0.65
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: NDHYIUBMLSUCRK-SMUUFOEFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): CC/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: TYGOTIAJLOOLSK-IERGNXEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.46
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: DSVAWVBHUBDAPY-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=90%)
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BELJCUQQCDVGKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 309.41, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IXRGQPNGUCFHMV-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2F)[C@H](O)C[C@@H]1O
InChIKey: ZGXUCMQIVLIZTA-DMPNSMEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: NFZUQYMHANLXTF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for the ability to displace 50% of totally specifically bound [125I]- Ang II from Angiotensin II receptor, type 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.62, ALogP 4.79, HBA 5, HBD 1, PSA 95.91, QED 0.48
Compound (SMILES): N#Cc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: IGPMAEAKYUTWSY-BVAFDOMYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 3.42, HBA 5, HBD 4, PSA 121.78, QED 0.36
Compound (SMILES): CCc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: SFYIMOUYRJPZOY-UDIRQSBCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GOBXSXIHPUGHDS-MDFDAHAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against gamma thrombin
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 657.66
Compound (SMILES): C/C(=N\O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: FZEPGCUMVPBMBP-OQKWZONESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 338.45, ALogP 4.45, HBA 4, HBD 1, PSA 45.06, QED 0.48
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: WSSHBIZVZFEFDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-JDLVMGNASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccco1
InChIKey: GSAYXEIDCUNWNR-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): CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
InChIKey: HDVZWQWXAQRFKJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 254.29, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): O=C(O)c1ccc2ccc(CCc3ccc(O)c(O)c3)nc2c1O
InChIKey: KKXJVJVTYASYEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in strand transfer (integration)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.32, ALogP 2.84, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCC3CCCC3)o2)cc1
InChIKey: DWNSMKMERLQDIL-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 560.72, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): CC(C)(C)CCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: YLXXVTQNENXHGV-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 562.74, ALogP 5.77, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1
InChIKey: JLPKGMBSBXCEAC-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 572.66, ALogP 5.13, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1
InChIKey: SVSGFMKNOJDYEE-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.75, ALogP 5.92, HBA 7, HBD 3, PSA 117.35, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CC3CCCC3)o2)cc1
InChIKey: IELWQDWPXLFYSD-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.69, ALogP 5.14, HBA 7, HBD 3, PSA 117.35, QED 0.21
Compound (SMILES): CCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: CRWBQDZJYVFCLP-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 548.71, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): CN(C)CCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: JQMFSLWEODIEAO-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 379.5, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WRCBYIDAMSAFKR-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.53, ALogP 2.88, HBA 6, HBD 4, PSA 96.01, QED 0.35
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: CEDAETXCGKHVTR-AXGWIPDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCCO/N=C/C(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BYJTXISEZVIXKQ-AXGWIPDMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccco1
InChIKey: APIGNIKRTNRBHU-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 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)NCc1ccccc1
InChIKey: KDSWXWMNXZPLLK-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 399.45, ALogP 1.56, HBA 7, HBD 4, PSA 128.84, QED 0.37
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)OCc1ccccc1
InChIKey: FAGUEBJXKGNLIE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 400.44, ALogP 1.98, HBA 8, HBD 3, PSA 126.04, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(-c3ccc(F)c(F)c3)n2)cc1
InChIKey: DNCQXUOWEHOOQR-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 576.62, ALogP 5.35, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: XLXGQVQLOQQNPQ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 608.64, ALogP 6.09, HBA 7, HBD 3, PSA 117.35, QED 0.16
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: YFHPKJWCBJKRTG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: CPTGMMDIEVVMQA-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB after 1 hr by luminescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 1.75, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): COc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: GLPQOACEPRECSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: CLMLBXMNTZEJCB-GORDUTHDSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.33, ALogP 3.23, HBA 6, HBD 4, PSA 120.11, QED 0.53
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](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: WZAMLQNJEPHSTH-JMCLYXOWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1130.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(OCCCCCCN3CCC(O)CC3)cccc12
InChIKey: AWSGYSUHPNLJPO-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: SMIVWJCBSIJRRL-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.72
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 membrane fractions assessed as [3H]2-oleoylglycerol hydrolysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
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-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
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 E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1096.31
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
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): 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), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
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), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1124.36
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 323.35, ALogP 0.12, HBA 7, HBD 4, PSA 142.83, QED 0.41
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O
InChIKey: DEHWDDWRZXNDCL-DAFODLJHSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 strand transfer (integration)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.2, ALogP 3.82, HBA 5, HBD 4, PSA 110.88, QED 0.36
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 autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]-U-46,619 from human TP-receptor expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 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 414.66, ALogP 7.98, HBA 3, HBD 0, PSA 26.3, QED 0.15
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), Mus musculus
UniProt: Q01727
Assay: Maximal agonist response of mouse melanocortin 1 receptor (MC1R)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1096.31
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), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.48, ALogP 2.25, HBA 5, HBD 3, PSA 106.94, QED 0.61
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 = 590 nM (pChEMBL 6.230000019073486)
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 autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): O=P(O)(O)CN[C@@H](CC#Cc1ccccc1)c1nn[nH]n1
InChIKey: AWWVJFGCYBSRKO-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.25, ALogP 0.41, HBA 5, HBD 4, PSA 124.02, QED 0.47
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-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccoc1
InChIKey: LUQCLMHCNLBLSQ-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.56, ALogP 7.47, HBA 3, HBD 0, PSA 39.44, QED 0.17