lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(OC)cc4)n3)nc2n(CCC)c1=O
InChIKey: UIRMUYGXRHNCMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.53, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(N(C)C)cc4)n3)nc2n(CCC)c1=O
InChIKey: HIHHHISHXKXUFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.58, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: PNRHTNSMLZUVQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.54, ALogP 3.62, HBA 7, HBD 1, PSA 93.95, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(I)cc4)n3)nc2n(CCC)c1=O
InChIKey: BDKKTEUTBKNFAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 575.41, ALogP 3.12, HBA 8, HBD 2, PSA 119.6, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(C)cc4)n3)nc2n(CCC)c1=O
InChIKey: HYSGDBKSYQEKTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.83, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1C(F)(F)F
InChIKey: ZIDKZLBDQFHPQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 329.71, ALogP 4.73, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HFKAJGBERMPCOS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.15, ALogP 0.06, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Br)cc4)n3)nc2n(CCC)c1=O
InChIKey: DWNAYFOOQMIPLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.41, ALogP 3.28, HBA 8, HBD 2, PSA 119.6, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(Cl)cc4)n3)nc2n(CCC)c1=O
InChIKey: LEFONFHFOHMHTQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.96, ALogP 3.17, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): COc1cc(OCC(=O)N2CCN(c3ccccc3)CC2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: CSSFLQDIZXHZCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: DKHGMERMDICWDU-GHDNBGIDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.66, ALogP 8.92, HBA 2, HBD 0, PSA 34.14, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccc(F)cc4)n3)nc2n(CCC)c1=O
InChIKey: FRLOHWYBGKSARL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 467.51, ALogP 2.66, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccccc4)n3)nc2n(CCC)c1=O
InChIKey: AYVZYCMCVGEXBA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 2.52, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): CCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YFFJUBPLIKXHAO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 247.12, ALogP -0.33, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CC1
InChIKey: JBNQXRACQBYPQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.39, ALogP 3.89, HBA 5, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]23C)OC1=O
InChIKey: NFEAURPDDCSCJD-AZRXGHRDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR in COS7 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.6, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: NACCHUCYJDPJBJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.4, ALogP 4.28, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CCC(CC)C(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIKey: VSEANJMMULLJNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: GMFUAXNHEQYTAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 291.31, ALogP 3.12, HBA 5, HBD 1, PSA 70.26, QED 0.79
Compound (SMILES): CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: IOKHPPHEUBRUBT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.48, ALogP 4.12, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: JRAUGJQOFHLBMH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: ZRTOSCLSAJLFLV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 588.67, ALogP 5.18, HBA 7, HBD 2, PSA 148.92, QED 0.36
Compound (SMILES): O=C(CN1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(c2ccccc2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: SMBUONWXTIILJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 541.56, ALogP 4.15, HBA 5, HBD 2, PSA 130.57, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CCCC1
InChIKey: HAYHNFCAHWXBMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 387.44, ALogP 4.67, HBA 5, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: CIHXORKSOUAJQJ-DCAQKATOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 266.35, ALogP -0.19, HBA 4, HBD 1, PSA 76.44, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: KQAQQTRQYSXKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1
InChIKey: IJGAWXDUIJWLTQ-MHZLTWQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 500.64, ALogP 6.2, HBA 4, HBD 3, PSA 99.87, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccs2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BZNOPGMFTTXDTR-KBJPRCPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LMEHDXHLTZLSLY-KJOAITKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 534.56, ALogP 5.04, HBA 9, HBD 0, PSA 122.25, QED 0.33
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-OKKQSCSOSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Activity at rat cloned iGluR6 expressed in human HEK293 cells by calcium imaging assay
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
InChIKey: DBOGSXSBFWKDRX-SANMLTNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.62, ALogP 5.81, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
InChIKey: AURHBCXEYHGOLZ-DEOSSOPVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.02, ALogP 5.95, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1
InChIKey: ZTIPWOFLPVWZDX-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: WDRVTCRFDNMCBL-XGBNDESESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.31, ALogP 1.58, HBA 11, HBD 5, PSA 230.8, QED 0.13
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AIYZBEMRHIYEJI-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: ZCXHKIXFOKNDLD-WPTTZPOMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate in presence of bovine serum albumin by ELISA
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 405.32, ALogP 1.67, HBA 9, HBD 5, PSA 187.66, QED 0.15
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-CYBMUJFWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 3404 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QTJRSFJCMFHRFT-UTFYOTOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MWJDXNHLIAFHDP-UTFYOTOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)ccc21
InChIKey: QFHWIGIQQPTXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JAOXKCOCADFHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IBBIDLLHDNJIPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.47, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: PSHLSUYKYJMBFH-RUDMXATFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GVXCQIISMXZSBM-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1
InChIKey: GVYKLTFFLMMUEN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 347.17, ALogP 3.33, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: BELBBZDIHDAJOR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.38, ALogP 3.11, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: GAWJBBKIZMQUCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.45, ALogP 2.61, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: DGJKEVKNNOMMSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.46, ALogP 3.49, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: UVHMEKJMMZTAPE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 458.44, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: JANPYFTYAGTSIN-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.53, ALogP 5.29, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): NC(N)=S
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 30 mins by indophenol method
Measurement: IC50 = 18195 nM (pChEMBL 4.739999771118164)
Descriptors: MW 76.12, ALogP -0.81, HBA 1, HBD 2, PSA 52.04, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: KOYXXLLNCXWUNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.43, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: OBYGAPWKTPDTAS-OCAPTIKFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP -2.32, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-XCVCLJGOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIKey: UNAVLTRDQJCVAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.43, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: NUMOUMWZKQANSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.42, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-UBGQALKQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: DOTYCWXTUKFRHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.41, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: MNSIOYQSJGYMQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.42, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIKey: JLOXTZFYJNCPIS-FYWRMAATSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 4.23, HBA 4, HBD 2, PSA 75.83, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21
InChIKey: GYQSWJNGTWVFOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.67, ALogP 1.67, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-TYHYBEHESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCC(Br)C2
InChIKey: FIFWWQUQNGQSLH-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.22, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-YHYXMXQVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NAJBDLXZHBQZJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
InChIKey: HLMBXBGDBBCYII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 4.29, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: MHPWKGIBRFKMRN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.44, ALogP 1.99, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: LHJFJDSBEAOBSD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.43, ALogP 3.15, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: BWVLVKYENDCAHC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.41, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: XRNVNQOSVLRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.4, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-MHWRWJLKSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of EphB3
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1
InChIKey: VJKLIZVDVSRNBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 341.46, ALogP 3.64, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-RAXLEYEMSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of p34cdc2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: NQHWKHKLUZDJPK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.38, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: VOEUYEUXKLNMON-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolymeric DNA polymerase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.14, ALogP -0.94, HBA 11, HBD 5, PSA 233.14, QED 0.29
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NHFVPOFRVAXYBX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.37, ALogP 1.49, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JRNVLEAISASUBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.38, ALogP 1.35, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R-dependent tumor cell growth in human MCNeuA cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.8, ALogP 4.85, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: JCYPECIVGRXBMO-FOCLMDBBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.29, ALogP 4.17, HBA 3, HBD 0, PSA 27.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC
InChIKey: UQCKZDZYCHDCIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.14, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  63010 nM (pChEMBL 4.201000213623047)
Descriptors: MW 695.06
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 383.4, ALogP 5.22, HBA 5, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BKIACVAZUKISOR-MKMNVTDBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat HA-tagged D1 dopamine receptor expressed in CHO cells
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.4, ALogP 4.58, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): O[C@@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-KCHLEUMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: VPBYZLCHOKSGRX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.87, ALogP 4.62, HBA 6, HBD 2, PSA 94.6, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: VZYBYMUZWCFKQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.48, ALogP 3.9, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): O[C@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-HZFUHODCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-QKDODKLFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-GMQQYTKMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CC)c1=O
InChIKey: HEHWDTREEVPBPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)nc2n(CC)c1=O
InChIKey: QWEXAHRQNWDFGL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 514.47, ALogP 3.3, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-QKDODKLFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: OWLHXXQEBCXCEF-GMQQYTKMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.58, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-IARZGTGTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
InChIKey: WRZZCPUVRXRVCC-KCHLEUMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake in NET in rat cerebral cortex
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.6, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.6