lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccncc2S(N)(=O)=O)cc1
InChIKey: NSQHBCSUZOLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 356.43, ALogP 0.03, HBA 6, HBD 3, PSA 145.24, QED 0.67
Compound (SMILES): N#Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: CECJQYUBCZWVCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 444.91, ALogP 1.02, HBA 9, HBD 3, PSA 167.4, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: YHRMUQQDTYBGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.92, ALogP 1.46, HBA 8, HBD 3, PSA 143.61, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1NNC1=NS(=O)(=O)c2cnccc2S1
InChIKey: ZTZOBMFSGVVJCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.44, ALogP -0.11, HBA 9, HBD 3, PSA 156.5, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin II receptor (SINGLE PROTEIN), Felis catus
UniProt: Q533H1
Assay: Binding affinity to cat urotensin 2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 581.05 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in african green monkey CV1 cells co-transfected with ERE-MMTV-Luc by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 1139.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human ERalpha after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1139.76
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4061 nM (pChEMBL 5.389999866485596)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Competitive antagonist activity at human P2X4 receptor expressed in 1321N1 cell membrane assessed as inhibition of [35S]ATPgammaS binding by scintillation counting
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human ERbeta after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15595 nM (pChEMBL 4.809999942779541)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJX6
Assay: Antagonist activity at mouse P2X4 receptor by cell-based calcium influx assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4061 nM (pChEMBL 5.389999866485596)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition measured up to 30 mins by spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4751 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in african green monkey CV1 cells co-transfected with ERE-MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor assessed as reduction in calcium level incubated for 18 hrs by Fluo-4 AM dye based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in african green monkey CV1 cells co-transfected with ERE-MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4061 nM (pChEMBL 5.389999866485596)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor assessed as reduction in calcium level incubated for 18 hrs by Fluo-4 AM dye based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 6064 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54