lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCc1cc(CO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: MHNQHJJKXMFDIY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 3.64, HBA 6, HBD 2, PSA 88.25, QED 0.6
Compound (SMILES): O=C(CCCCc1cc(C(=O)O)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: DZGAESNTKKTHRY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.42, ALogP 3.85, HBA 6, HBD 2, PSA 105.32, QED 0.58
Compound (SMILES): NC(=O)c1cc(CCCCC(=O)Nc2nc(-c3ccccc3)cs2)on1
InChIKey: OYRVTVITQRVZID-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 2, PSA 111.11, QED 0.59
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1cnc2ccccc2c1
InChIKey: XULHGXKCZPJAQQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.37, ALogP 2.69, HBA 6, HBD 3, PSA 117.35, QED 0.34
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ISSOTBADBXHWMY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QZZDZUXUJLPXNP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1ccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DEONFKAKZUGJTR-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/3/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(-c4cc(C(=O)NO)no4)cc3)no2)cc1
InChIKey: ZXTLHZYBSDYVKP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 562.54, ALogP 3.83, HBA 10, HBD 5, PSA 197.92, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: In Vitro CYP Inhibition Assay: P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumarin analogues) that are converted to fluorescent products. The analogues utilized for each isoenzyme are as follows: 7-benzyloxy-trifluoromethylcoumarin, (BFC) for 3A4; 3-[2-(N,N-diethyl-N-methyl amino)ethyl]7-methoxy-4-methylcoumarin, (AMMC) for 2D6; 3-cyano-7-ethoxycoumarin, (CEC) for 2C19 and 1 A2; and 7-methoxy-4-trifluoro-methylcoumarin, (MFC) for 2C9. These substrates were utilized at a single concentration (either 50 uM or 75 uM) at or near the apparent Km for each substrate. Fluorescence intensity was measured using a Wallac 1420 Victor3 Multi-label Counter Model (PerkinElmer, Wellesley, Mass.), with an excitation wavelength filter of 405 nm, and an emission filter of 460 nm (535 nm for the 3A4 and 2C9 substrates). Compound stocks (10 mM in a 4:1 ratio of acetonitrile:DMSO) were tested in this study using an 8-point dose response curve in duplicate (ranging from 0.15 uM-20.0 uM). The concentration of acetonitrile was kept constant at 0.4%, and the reaction was carried out at 37° C. for 30 minutes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: GVKGOJSGHMSOHB-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 635.75, ALogP 1.63, HBA 8, HBD 5, PSA 201.01, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: MPYRGEWLKUBJJE-NRFANRHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based competition assay in presence of 10 uM [gamma33P]ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLXKHBNJTPICNF-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.47, ALogP 1.65, HBA 9, HBD 3, PSA 123.91, QED 0.52
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor up to 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
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 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GWYSPLBUEQXDCT-LIIWEDMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: QZLKZEZKQRUHEU-NDEPHWFRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 catalytic domain expressed in Escherichia coli
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 537.66, ALogP 5.86, HBA 4, HBD 4, PSA 125.89, QED 0.15
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
InChIKey: CRYQUEMGJRNSNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Antagonist activity at adenosine A2B receptor in Wistar-Kyoto rat colon assessed as inhibition of bethanecol-induced contraction after 30 mins
Measurement: Kd = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 410.46, ALogP 3.04, HBA 7, HBD 2, PSA 98.12, QED 0.54
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/57/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/57/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 3025 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: In Vitro CYP Inhibition Assay: P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumarin analogues) that are converted to fluorescent products. The analogues utilized for each isoenzyme are as follows: 7-benzyloxy-trifluoromethylcoumarin, (BFC) for 3A4; 3-[2-(N,N-diethyl-N-methyl amino)ethyl]7-methoxy-4-methylcoumarin, (AMMC) for 2D6; 3-cyano-7-ethoxycoumarin, (CEC) for 2C19 and 1 A2; and 7-methoxy-4-trifluoro-methylcoumarin, (MFC) for 2C9. These substrates were utilized at a single concentration (either 50 uM or 75 uM) at or near the apparent Km for each substrate. Fluorescence intensity was measured using a Wallac 1420 Victor3 Multi-label Counter Model (PerkinElmer, Wellesley, Mass.), with an excitation wavelength filter of 405 nm, and an emission filter of 460 nm (535 nm for the 3A4 and 2C9 substrates). Compound stocks (10 mM in a 4:1 ratio of acetonitrile:DMSO) were tested in this study using an 8-point dose response curve in duplicate (ranging from 0.15 uM-20.0 uM). The concentration of acetonitrile was kept constant at 0.4%, and the reaction was carried out at 37° C. for 30 minutes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based competition assay in presence of 100 uM [gamma33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor up to 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in wild type T-Rex 293 cells assessed as increase in glutamate-induced calcium mobilization incubated for 2 mins before glutamate stimulation for 2.2 mins
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of MAP3K7
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 > 43200 nM (pChEMBL 4.364999771118164)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P31228
Assay: Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1084.43 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/78/2003(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/78/2003(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: In Vitro CYP Inhibition Assay: P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumarin analogues) that are converted to fluorescent products. The analogues utilized for each isoenzyme are as follows: 7-benzyloxy-trifluoromethylcoumarin, (BFC) for 3A4; 3-[2-(N,N-diethyl-N-methyl amino)ethyl]7-methoxy-4-methylcoumarin, (AMMC) for 2D6; 3-cyano-7-ethoxycoumarin, (CEC) for 2C19 and 1 A2; and 7-methoxy-4-trifluoro-methylcoumarin, (MFC) for 2C9. These substrates were utilized at a single concentration (either 50 uM or 75 uM) at or near the apparent Km for each substrate. Fluorescence intensity was measured using a Wallac 1420 Victor3 Multi-label Counter Model (PerkinElmer, Wellesley, Mass.), with an excitation wavelength filter of 405 nm, and an emission filter of 460 nm (535 nm for the 3A4 and 2C9 substrates). Compound stocks (10 mM in a 4:1 ratio of acetonitrile:DMSO) were tested in this study using an 8-point dose response curve in duplicate (ranging from 0.15 uM-20.0 uM). The concentration of acetonitrile was kept constant at 0.4%, and the reaction was carried out at 37° C. for 30 minutes.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP measured after 30 mins by scintillation counting-reversal assay in presence of 3 uM [gamma33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13