lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MVVUJPWQKLPZEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 466.63, ALogP 4.74, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccccc3Cl)CC2)CC1
InChIKey: LHOVFJRBCVNIQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.05, ALogP 5.38, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
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. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.26, ALogP 3.86, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1
InChIKey: WYCWVUGQDBCHEF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-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 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIKey: INXWGOLWSBWSOQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.33, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-LHQZMKCDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at prostanoid IP receptor (unknown origin) by functional assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
InChIKey: IWSOFJPLHFSLJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Displacement of [3H]NMS from rat muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.93, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Displacement of [3H]NMS from muscarinic receptor M4 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 899.96
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of human cloned 5HT3 receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of BzATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by BzATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 46.91 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.26, ALogP 3.86, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT cells assessed as loss of autophosphorylation of Aurora A
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Displacement of [3H]NMS from muscarinic receptor M5 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 899.96
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZSZOBVLJWIXXND-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.36, ALogP 3.25, HBA 4, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 (unknown origin) expressed in CHO cells co-expressing Galpha16 incubated for 10 mins assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Inhibition of human cloned 5HT5A receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in LPS/IFNc-differentiated Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced IL-1beta release preincubated for 30 mins followed by LPS stimulation for 4 hrs using cells treated with ATP for 15 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as separation of centrosomes in human HCT cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human cloned 5HT6 receptor by competitive binding experiment
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced IL-1beta release preincubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse NG5 cells assessed as reduction in IL-1beta level incubated for 15followed by addition of ATP by ELISA method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B assessed as loss of phospho histone H3 in human H29 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of C-kit
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Geobacillus stearothermophilus
UniProt: P94451
Assay: Competitive inhibition of Bacillus stearothermophilus alpha-glucosidase assessed as production of chromogenic p-Nitrphenol measured after 3 mins by HPLC and Michaelis-Menten equation
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIKey: XMOCLSLCDHWDHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human cloned 5HT7 receptor by competitive binding experiment
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction of IL-1beta production
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B assessed as loss of phospho histone H3 in human HCT cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Competitive inhibition of rat alpha-glucosidase assessed as production of chromogenic p-Nitrphenol measured after 3 mins by HPLC and Michaelis-Menten equation
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-QUMGSSFMSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human cloned dopamine D1 receptor by competitive binding experiment
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: RDTYRMMBLYMRPW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: YCXUFEOBLVZNAP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: LYHDXABKNJMNEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccccc1
InChIKey: FEBBZFJWAMUFPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 3.04, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: DBXOMQJZSQLQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N
Target: Protein S100-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29034
Assay: Inhibition of S100A2 (unknown origin) by Alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69