lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)ccc1-c1ccccc1/C=N/NCCN1CCCC(C(=O)O)C1
InChIKey: KPOKBMCIFRIDRL-AFUMVMLFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 7345.14 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.47, ALogP 3.22, HBA 5, HBD 2, PSA 74.16, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: CGPHOZWFSFNOEQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.38, ALogP 3.75, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](OC)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CCHUUIVQSFRZBX-XWKZMACWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.56, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: LYVMQUACCANJCS-WLFUWWOPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 8095 nM (pChEMBL 5.090000152587891)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](N(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: LYVMQUACCANJCS-XXUAZWMNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.6, ALogP 2.87, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-FZFRBNDOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-CSSXWCHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C#N)cc3C2)C1
InChIKey: CCKIIXAPHMOCIW-HUAQBKJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.56, ALogP 2.79, HBA 5, HBD 1, PSA 74.59, QED 0.81
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1
InChIKey: XDTSIVUVLAZZJY-LWYXDLGCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.54, ALogP 3.81, HBA 5, HBD 1, PSA 60.03, QED 0.69
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CC(F)(F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: VRCSPWTZICTDDZ-KNGZZHKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.51, ALogP 3.57, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HWIDFORZTMWODR-OIBQZHSRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.52, ALogP 3.28, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HWIDFORZTMWODR-FUXHOUMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.52, ALogP 3.28, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](Cl)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MTZHVRSTGCZKRP-OIBQZHSRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.98, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](Cl)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MTZHVRSTGCZKRP-FUXHOUMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 501.98, ALogP 3.54, HBA 5, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DVAMLNLIEXHHFO-CSBMRIELSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.53, ALogP 4.12, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DVAMLNLIEXHHFO-GTQABJMGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.53, ALogP 4.12, HBA 5, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WXBDMKBDBHWTKT-GTUVXGGSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 510.56, ALogP 2.04, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(N)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: WXBDMKBDBHWTKT-LAAOBZBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.56, ALogP 2.04, HBA 6, HBD 2, PSA 106.78, QED 0.63
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OPEHXHIHHLIHNF-MFJHOZLASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.53, ALogP 2.3, HBA 6, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: OPEHXHIHHLIHNF-LZHZRURDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.53, ALogP 2.3, HBA 6, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2C[C@H](OC)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CCHUUIVQSFRZBX-GRDNJRJMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.56, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncccc3C2)C1
InChIKey: IDPCGLQTORUCBB-YNJQXDMGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.54, ALogP 2.31, HBA 5, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIKey: RSMJZHWPFORZOP-YEKMGZOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.98, ALogP 2.96, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1
InChIKey: INWSAEXCXGHDBP-YEKMGZOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.43, ALogP 3.07, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)C1
InChIKey: WMRIYHSPDSIWMA-OFGZXGNWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.53, ALogP 2.22, HBA 7, HBD 1, PSA 106.83, QED 0.55
Compound (SMILES): COc1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](NC1CCOCC1OC)C3)CC2
InChIKey: PKLPRMWVWCKOGU-DLYFFSMRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.56, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.77
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I
InChIKey: BYOCRHHRURIQKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I
InChIKey: ZVOBNYHMHINOQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIKey: JQGHYQLEGOHXLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.78, ALogP 5.65, HBA 6, HBD 2, PSA 105.79, QED 0.37
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl
InChIKey: BXLXOBIMRFZEAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.33, ALogP 5.54, HBA 6, HBD 2, PSA 105.79, QED 0.41
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: WXNVLFNVJBLEMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 350.45, ALogP 4.66, HBA 6, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: QBIJDFLSIKMMBJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.32, ALogP 3.86, HBA 7, HBD 1, PSA 78.64, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: IFJPCGIEIHVPKT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3.9, HBA 7, HBD 1, PSA 78.64, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: YPQSZNBTAVNSGW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 4.27, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: SPPPLDCSKGQDOZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.89, HBA 5, HBD 1, PSA 60.18, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: RSDAVXSHWYSOFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: NIAZTGQBDSDKTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3Cl)ncnc12
InChIKey: FCVADGMBFMNECD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.75, ALogP 4.78, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: CWVXVZDOKOWYNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: JRIMVKXULYJNKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: VBVVEKGXCGAINU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.2, ALogP 5.44, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: RKCPETLBVBMZLM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: WQGNDWUXFISTHL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.75, ALogP 4.92, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: MSOZBPWCMJVHLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 4.41, HBA 5, HBD 1, PSA 60.18, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: YYWCBZVTTQIXEX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.2, ALogP 5.03, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)c(F)c1
InChIKey: XQJGRHVYCQXAGB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 4.28, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: KFTGQXMAABHNEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 4, HBA 6, HBD 1, PSA 83.97, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: VGHRUXZYIIIAER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.55
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIKey: BTFOLWQYXZLKLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 4.19, HBA 6, HBD 1, PSA 63.42, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(N)ncnc12
InChIKey: VVWCXRHRBNPWHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.44, HBA 5, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3)ncnc12
InChIKey: VYEWQLWEFDCUQK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 4.6, HBA 5, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C)cc3)ncnc12
InChIKey: VUCGPHXUWGCTFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C)c3)ncnc12
InChIKey: NFVRYCKGJUBRTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.41, ALogP 4.91, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)cc1
InChIKey: BRNIEYNJOFKZAF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.4, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: ACAUCFBBNHZFJX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3c2sc2cc(OC)ccc23)cc(OC)c1
InChIKey: BSQXAKKFUBFPFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.43, ALogP 4.61, HBA 7, HBD 1, PSA 65.5, QED 0.56
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: XAQQJWJBURALHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 4.62, HBA 8, HBD 1, PSA 74.73, QED 0.51
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIKey: JIFJWQSFJJVKDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 4.33, HBA 7, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCCO4)ncnc12
InChIKey: NUIXLNPTJRQPTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.41, ALogP 4.37, HBA 7, HBD 1, PSA 65.5, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3)ncnc12
InChIKey: PTGZINVNOBSRHN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.74, HBA 5, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3)ncnc12
InChIKey: VLUKLJHPGYFQOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.27, ALogP 5.36, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: KCETUEWWWRNPRE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(Cl)c3)ncnc12
InChIKey: ORRWUTSKBYOVFU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccccc3Cl)ncnc12
InChIKey: CPEFTWDUUVVQAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.82, ALogP 5.25, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: HCUGRPDGJCCZTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cc(Cl)cc(Cl)c3)ncnc12
InChIKey: WJITVPVOQVOLKZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3Cl)ncnc12
InChIKey: NWTNZKOBVMXAMZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.27, ALogP 5.9, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: XXJAZPYSAAEYGZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Cl)cc3F)ncnc12
InChIKey: FWUFEFYWXNGPBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.81, ALogP 5.39, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3F)ncnc12
InChIKey: FVWQWCMTWZDGBD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.36, ALogP 4.87, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(Br)cc3F)ncnc12
InChIKey: GCXNRWRHCTWYFW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.26, ALogP 5.5, HBA 5, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)c(F)c1
InChIKey: PZBGETXKTIOCSO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.39, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3ccc(C#N)cc3)ncnc12
InChIKey: RSGHKFIXZUHUCR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 332.39, ALogP 4.47, HBA 6, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc1c(Nc3cccc(C(F)(F)F)c3)ncnc12
InChIKey: XLIUUCWGMKPXEI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 5.62, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: TYTDTDTVRLSINR-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.37, ALogP 1.92, HBA 6, HBD 0, PSA 82.14, QED 0.41
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: MRHGGBXQWVAKGT-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 346.38, ALogP 1.49, HBA 5, HBD 1, PSA 84.94, QED 0.44
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIKey: GHQZDCMLRSFSOA-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.45, ALogP 1.65, HBA 5, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: QXHATDIZTLQPCL-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.41, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: PEQWZABNJSPNBV-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.38, ALogP 2.12, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: LDSHCIIAYZRPGY-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.4, ALogP 1.7, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O
InChIKey: BWIYXBUQTNWHMK-HIFRSBDPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.47, ALogP 1.86, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccncc2)C1=O
InChIKey: YPWDXESMVDYVDT-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 310.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.41, ALogP 2.29, HBA 5, HBD 0, PSA 76.57, QED 0.39
Compound (SMILES): C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: LXIWTLBPGJGJKC-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 345.4, ALogP 2.72, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: PSEWBDINEPXWQK-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 344.41, ALogP 2.29, HBA 4, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: ZFBCXFCADMZSRS-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 145.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.48, ALogP 2.46, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: IRXUABHQJLMTQC-ZBFHGGJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins by liquid scintillation assay
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.48, ALogP 3.66, HBA 5, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(OC(C)C)cc3C2)C1
InChIKey: XYUULJSWRCZMRN-PVQFQMAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 457.62, ALogP 3.1, HBA 6, HBD 1, PSA 72.92, QED 0.71
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(F)cc3C2)C1
InChIKey: UOCCJDWICXUTBC-PRHRQVDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.54, ALogP 3.05, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1
InChIKey: VMJUDXSWGXRDCN-PRHRQVDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.99, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Br)cc3C2)C1
InChIKey: MNQOOKMQPFXMOG-PRHRQVDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.44, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIKey: PVCURPXRWOOHBX-PRHRQVDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.54, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCC(CC)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: PVZCSXONLNLGFG-ZWDAVXSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.52, ALogP 4.71, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCC1)C2
InChIKey: BOZSXZIQCWSGSF-ZWDAVXSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 2329 nM (pChEMBL 5.630000114440918)
Descriptors: MW 421.51, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCC1)C2
InChIKey: HAVFEUQOBMGBRS-HCLVMJGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.53, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCCC1)C2
InChIKey: ZYQVKVVQGPZOLB-MEKIYTOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.56, ALogP 5.25, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCSCC1)C2
InChIKey: VWLZQNDSOPKEAR-ZWDAVXSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.57, ALogP 4.42, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCS(=O)(=O)CC1)C2
InChIKey: PQJRGXNSZFFVEJ-ZWDAVXSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 3558 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.57, ALogP 3.1, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: YFRGEMZEDGHCOV-ZWDAVXSWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.51, ALogP 3.7, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NCC1CCOCC1)C2
InChIKey: JPJOUNRFXKWELV-KKLQWCBXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 451.53, ALogP 3.95, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1)C1CCOCC1
InChIKey: GLWFJEKSPATKBS-LYHRCORUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 465.52, ALogP 3.48, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCCC[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: VMNFAYKNRPHDJB-HCLVMJGWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 7927 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.53, ALogP 4.09, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CPZIEKRKIASBDS-DSTFBGPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 481.56, ALogP 3.72, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1
InChIKey: UPNKCMLDXIQRRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 429.89, ALogP 4.76, HBA 7, HBD 2, PSA 129.58, QED 0.45
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: VZKSJRYVKJUBMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human Nt-GST-tagged GSK-3alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.24, HBA 7, HBD 2, PSA 115.02, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1
InChIKey: KRJOFKFEYDSZAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.38, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1
InChIKey: DOAANJRARCETMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 290.36, ALogP 3.13, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(C)=O
InChIKey: ZTLKIESQULEWHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 588.6, ALogP 3.08, HBA 10, HBD 4, PSA 202.91, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(NN=C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: CLFBWEPKZFFFOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 712.74, ALogP 5.67, HBA 10, HBD 4, PSA 202.91, QED 0.05
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: JEKKHADTGNNMBI-PNFNHJRFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Un-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 650.67, ALogP 4.38, HBA 10, HBD 4, PSA 202.91, QED 0.07
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: LNLFUFVYDPUOFX-DMFHDPHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 680.7, ALogP 4.35, HBA 11, HBD 4, PSA 212.14, QED 0.05
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(C)=O
InChIKey: FORVDBUPNMMCNK-IWBSIUBASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 618.63, ALogP 3.06, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): CCCC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: YRAMDVDHNRFGLE-MDAYZVFASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 646.68, ALogP 3.84, HBA 11, HBD 4, PSA 212.14, QED 0.07
Compound (SMILES): COC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)C(C)C
InChIKey: WHHQKIWMIJQBPO-YQCHCMBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 632.66, ALogP 3.3, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: ABBOTYSZMKEJLR-KVQDIILNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 646.68, ALogP 3.84, HBA 11, HBD 4, PSA 212.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(/N=N/c4ccc(O)cc4)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: DLBMSMDCIGBABK-ULIFNZDWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 582.6, ALogP 5.26, HBA 9, HBD 4, PSA 189.33, QED 0.18
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C(=O)O)c2-c2ccccc2)c1
InChIKey: ATLFRBZBWKMLNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.5, ALogP 3.01, HBA 7, HBD 3, PSA 168.17, QED 0.38