lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HCERSGNVDIKWSP-PSAKPEQJSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 416.52, ALogP 5.79, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCN(CC)CCOCNC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: WEHSOOUZRJEYJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.38, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCN(CC)CCOCCNCC1(c2ccccc2)CCCC1
InChIKey: PESNTRMDYRWEBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 2271 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.5, ALogP 3.45, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIKey: SUHVLNRNLVTOCF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: IVQMCCDVGIYFDZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.23, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1C
InChIKey: WXJDWBDGDSXEFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(F)c3)c2c1C
InChIKey: QQBKALJLRAEGBT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-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 257.29, ALogP 2.19, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: MOODLLAARDEUNJ-GRYCIOLGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 345.44, ALogP 0.04, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)OCC(c1ccc(O)c(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c1)=C2
InChIKey: HOSPAGARPOGDKT-RWGYUTSKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 402.49, ALogP 5.49, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)cc1
InChIKey: DMBWVWSYVUFQKW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): CCOC(=O)/C=C(\C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: KNKTVUFYEBQQAX-WYMLVPIESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.46, ALogP 4.59, HBA 5, HBD 2, PSA 98.29, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: TWRHMDJPLBCLMU-ZRDIBKRKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 4.11, HBA 4, HBD 3, PSA 109.29, QED 0.36
Compound (SMILES): CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)CCCC1
InChIKey: XCVKPLFBAXRCKB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.51, ALogP 4.99, HBA 5, HBD 2, PSA 98.29, QED 0.33
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: AHLNGYPZYMUEFB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)ccc1O
InChIKey: UQCXBXLOSYAUCJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards Retinoic acid receptor gamma
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.38, ALogP 4.32, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): Nc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: ZMIUJNZPUYHCIH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 211.22, ALogP 2.07, HBA 4, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIKey: JCYZMTMYPZHVBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29170.9 nM (pChEMBL 4.539999961853027)
Descriptors: MW 398.35
Compound (SMILES): CCOc1cc(OCC)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
InChIKey: YMQQPRDUZIXHBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for [125I]AB-MECA against rat Adenosine A3 receptor
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.62
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccccc3)c2c1C
InChIKey: CGSZHEPJBCJZLG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1
InChIKey: WKCUEEXFTZSNLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Tested for binding affinity against Dopamine receptor D2 like from bovine striatum membranes by using [3H]YM-09151-2 radioligand
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: RAWLZBUZFGOUJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to Dopamine receptor D2
Measurement: Ki = 935.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BJSDNVVWJYDOLK-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: YVKWMORDCBVMMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inhibition against rat growth hormone secretagogue (GHS) receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 689.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YOMSYVFQYBPECD-TYTHOBKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular smooth muscle cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 967.14, ALogP 2.39, HBA 9, HBD 12, PSA 326.89, QED 0.02
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: HYAGQWNRZOZWBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding activity against dopamine receptor D2 in rat brain, using [3H]spiperone as the radioligand
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=C(O)c1cc(O)c2cccc(O)c2n1
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: SDUWPCYMTHMQAZ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.6, ALogP 4.68, HBA 5, HBD 4, PSA 99.15, QED 0.21
Compound (SMILES): C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.34, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-PSWPWZSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for its antagonist activity against kappa receptor using U-69,593 as radioligand in isolated guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 292.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: IVIQHHCTWSXXCT-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro affinity for specific binding at Gerbil tachykinin receptor 1
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 495.58, ALogP 6.02, HBA 4, HBD 3, PSA 96.36, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC
InChIKey: UFPJRJORSDHDFB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.49, ALogP 4.22, HBA 6, HBD 3, PSA 80.18, QED 0.52
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OCC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: GDXZPGVRXBBEKQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Percent adenylyl cyclase activation at 10000 nM of compound concentration
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 618.76, ALogP 6.02, HBA 7, HBD 6, PSA 149.02, QED 0.08
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ZIDVXYDWJIVBSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: ONNAZAHCACRHEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.33, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
InChIKey: OIXLSYRKUYDFOB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Percent adenylyl cyclase activation at 10000 nM of compound concentration
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.17, ALogP 3.37, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain, using [3H]-(+)-SKF- 10047 as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12
InChIKey: IJIQUDQBKAXAML-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 25407 nM (pChEMBL 4.590000152587891)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Cl)cc32)n1
InChIKey: PLRVFYBEWPHSDO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: PBDUGJXIYQGSPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: GNEIFZWDMCOTFS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)cc2)cc1
InChIKey: QWPHHLLRPMQBBN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)c2)cc1
InChIKey: DHZKKUFSEKSPHA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIKey: PCXMWFJVQUFTBA-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 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.39, ALogP 5.21, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: JCVVZLKASDJTCK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against human beta-2 adrenergic receptor (AR)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C21CCNC1
InChIKey: LKSUTFUZSGZMOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards Serotonin transporter using [3H]paroxetine as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 235.33, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Clc1ccc2c(NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IXRJZUFMXJZPOC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by spectrofluorometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 547.57, ALogP 8.93, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: GKLAUAGSCYZMQP-BFHYXJOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory potency against Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 365.43, ALogP 0.16, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: YSNYDDHHZGWFBH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Percent adenylyl cyclase activation at 10000 nM of compound concentration
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.7, ALogP 5.03, HBA 6, HBD 6, PSA 139.79, QED 0.15
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IYNUCVAQGDCTFO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: IOLRUMINDIUCLJ-RRFJBIMHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.46, ALogP 0.17, HBA 6, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: AIJIQCBYMBZLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for its binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): c1ccc(C2CCNC2)cc1
InChIKey: PRRFFTYUBPGHLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 2440 nM (pChEMBL 5.61299991607666)
Descriptors: MW 147.22, ALogP 1.76, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-SNVBAGLBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: KXMCSAUVAHKCOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory potency was evaluated against isolated Butyrylcholinesterase
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1.[Cl-]
InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2C)c1
InChIKey: UXWRSTLOGBZMGL-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 221.3, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: DVFIXPXJOITPGB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 247.69, ALogP 2.18, HBA 4, HBD 2, PSA 72.03, QED 0.75
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2
InChIKey: PMBLXLOXUGVTGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 376.54, ALogP 5.31, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: OFEZSBMBBKLLBJ-BAJZRUMYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: FPUGCISOLXNPPC-IOSLPCCCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 281.27, ALogP -1.33, HBA 9, HBD 3, PSA 128.54, QED 0.63
Compound (SMILES): COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2ccccc21
InChIKey: ZLHVIYHWWQYJID-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: USQWUPHCPKAJLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: NQTRMKQQZOHULE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.47, ALogP 4.46, HBA 5, HBD 2, PSA 98.29, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: RQXPDMRHSBINFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: KNCYWVRUUBOHGE-RRFJBIMHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory potency against Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 379.46, ALogP 0.47, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: SVXFOLMQBCUDSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.78, ALogP 4.23, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: CEYLERMRBKSAND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Clc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
InChIKey: XOWGESNQLHDSON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.75, ALogP 4.51, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WCYJVRQPVHPWLQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12
InChIKey: SUHVLNRNLVTOCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.53
Compound (SMILES): Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
InChIKey: IVQMCCDVGIYFDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.23, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1C
InChIKey: WXJDWBDGDSXEFA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(F)c3)c2c1C
InChIKey: QQBKALJLRAEGBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.29, ALogP 2.19, HBA 3, HBD 1, PSA 59.3, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: MOODLLAARDEUNJ-GRYCIOLGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory potency against Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 345.44, ALogP 0.04, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): CCOC(=O)C1(c2ccc3c(C)cc(Oc4ccc(C(=N)N)cc4)nc3c2)CCCC1
InChIKey: XCVKPLFBAXRCKB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin in human plasma
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 417.51, ALogP 4.99, HBA 5, HBD 2, PSA 98.29, QED 0.33
Compound (SMILES): Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: AHLNGYPZYMUEFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Nc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: ZMIUJNZPUYHCIH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in Candida albicans
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.22, ALogP 2.07, HBA 4, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
InChIKey: JCYZMTMYPZHVBF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.35
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccccc3)c2c1C
InChIKey: CGSZHEPJBCJZLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHOSNRCGJFBJIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 610.67, ALogP 6.32, HBA 11, HBD 1, PSA 143.34, QED 0.14
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-KMKOMSMNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: RAWLZBUZFGOUJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]-prazosin as radioligand
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BJSDNVVWJYDOLK-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Potentiation of human GlyR-alpha1 expressed in Xenopus laevis oocytes assessed as induction of glycine-activated currents after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): O=C(O)c1cc(O)c2cccc(O)c2n1
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: SDUWPCYMTHMQAZ-WGSAOQKQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Protein kinase B, Akt-1
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.6, ALogP 4.68, HBA 5, HBD 4, PSA 99.15, QED 0.21
Compound (SMILES): C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-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 266.34, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-PSWPWZSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for its antagonist activity against (DPDE)delta receptor in mouse vas deferens
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC
InChIKey: UFPJRJORSDHDFB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.49, ALogP 4.22, HBA 6, HBD 3, PSA 80.18, QED 0.52
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OCC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: GDXZPGVRXBBEKQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.76, ALogP 6.02, HBA 7, HBD 6, PSA 149.02, QED 0.08
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ZIDVXYDWJIVBSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
InChIKey: OIXLSYRKUYDFOB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against CHO cells expressing human Beta-2 adrenergic receptor with [125I]-iodocyanopindolol
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 527.17, ALogP 3.37, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: PBDUGJXIYQGSPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human beta-2 adrenergic receptor (AR) in the presence of [125I]-iodocyanopindolol
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07