lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK7
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK1
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Radiometric kinase assay) EUB0001326b CDK2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction (Radiometric kinase assay) EUB0001326b CDK2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK2/Cyclin-E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0001326b CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0001326b CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK3
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK4
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK4
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0001326b CDK4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Selectivity interaction (NanoBRET assay in HEK293T cells) EUB0001326b CDK4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Radiometric kinase assay) EUB0001326b CDK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK5
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0001326b CDK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK6
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK6
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Selectivity interaction (NanoBRET assay in HEK293T cells) EUB0001326b CDK6
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in human MCF7 cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin E1 (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D1 preincubated with compound for 20 mins followed by [33P]ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D1 preincubated with compound for 20 mins followed by [33P]ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 preincubated with compound for 20 mins followed by [33P]ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclin D3 preincubated with compound for 20 mins followed by [33P]ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well microplates using a 12-channel Caliper LabChip instrument as a detection device. The enzymatic phosphorylation of a peptide results in a change in net charge, enabling electrophoretic separation of product from substrate. As substrate and product are separated, two peaks of fluorescence are observed. Change in the relative fluorescence intensity of the substrate and product peaks is the parameter measured, reflecting enzyme activity. In the presence of an inhibitor, the ratio between product and substrate is altered. The signal of the product decreases, while the signal of the substrate increases.For the measurement of CDK2/cyclinE activity, enzyme (0.22 nM) was incubated with 100 mM ATP and the phosphoacceptor substrate peptide (1 mM) for one hour. For the measurement of CDK4/CyclinD activity, enzyme (0.85 nM) was incubated with 200 mM ATP and the phosphoacceptor substrate peptide (1 mM) for three hours. Potential inhibitor compounds (as HCl salts) were tested using 12-point dose response curves in single point at the Km for ATP.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 11.09 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: XUPHGISRHZLRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 530.41, ALogP 3.97, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: XUPHGISRHZLRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.41, ALogP 3.97, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chloride current incubated for 15 to 25 secs by two-electrode voltage clamp assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current by measuring GABA EC50 at 2.5 uM incubated for 15 to 25 secs by two-electrode voltage clamp assay (Rvb = 4.5 uM)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in HEK293 cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation counting method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (Biochemical dose-responce assay (Carna Biosciences, Mobility shift assays)) EUB0001326b CDK7
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (Biochemical dose-response assay (Carna Biosciences)) EUB0001326b CDK7
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Selectivity interaction (Radiometric kinase assay) EUB0001326b CDK2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction (Radiometric kinase assay) EUB0001326b CDK2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction (Radiometric kinase assay ) EUB0001326b CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(CC)cc2F)cc1F
InChIKey: YMJWWFSMUSMMFX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 701.8, ALogP 6.55, HBA 7, HBD 3, PSA 139.26, QED 0.14
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AHLWGTUBPHXANM-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 521.7, ALogP 4.64, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FMRZZWFHPADOAW-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 507.68, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIKey: YADAAFDDAMXDEJ-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.46, ALogP 2.9, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GJODKCLLKMWGDQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.58, ALogP 1.5, HBA 7, HBD 2, PSA 135.99, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) fibril formation incubated for 1 hr by thioflavin-T fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2ccccc2)cc1
InChIKey: ULTKVXVEPZOEGM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.56, ALogP 4.8, HBA 4, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(O)C1CCCN(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: RKUFRRGGPZSUFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.53, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: GONBGRAZGKAXAL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 649.75, ALogP 5.56, HBA 8, HBD 3, PSA 148.49, QED 0.19
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: OHBYAEPYMITRJA-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 542.12, ALogP 4.99, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PXCMGJMNTZLMFD-MKVQGMSTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1576.77
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)O
InChIKey: HOFHLVNYTOGMEY-BCELNCAISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1447.61
Compound (SMILES): CCC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F
InChIKey: CHRNFLJHIPTTHB-PSOPJDQSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in the presence of pig liver esterase, in vitro.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 688.69, ALogP 4.04, HBA 7, HBD 2, PSA 134.35, QED 0.2
Compound (SMILES): COc1ccc(C(SCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: PUVZOYCETPRHJK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 521.68, ALogP 5.53, HBA 6, HBD 1, PSA 68.23, QED 0.33
Compound (SMILES): O=C(O)C1CCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: JRHIZITXMGMVQP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 431.6, ALogP 5.51, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(OC)cc3)[nH]c2n(CCC)c1=O
InChIKey: BBEXVXMDRRFCIG-DHZHZOJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 2.89, HBA 6, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: QFAPNJQECYOFGS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCNS(=O)(=O)N2CCOCC2)cc1
InChIKey: LHIMKPOFOYDWFM-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 680.87, ALogP 1.07, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1
InChIKey: BUFVDSAQIYWDGD-UHSQPCAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 692.28, ALogP 3.14, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(CCC)c1=O
InChIKey: ZPJUNXOZGNTJJS-DHZHZOJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12
InChIKey: HYHJVZXAKUNAHS-LJXBCJFASA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vitro binding affinity for Luteinizing hormone releasing hormone receptor from rat pituitary cells, expressed as negative logarithm of the equilibrium dissociation constant
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1030.24
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 mediated [3]GABA uptake expressed in HEK293 cells after 3 mins by scintillation counting
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): O=C1NCN(c2cccc(C(F)(F)F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: FHBXEVMVIDIWNV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.49, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIKey: JLPFRSGXRAQFON-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 581.55, ALogP 6.84, HBA 4, HBD 1, PSA 59, QED 0.22
Compound (SMILES): COC(=O)CNC(=O)C(C)N(C(=O)CC1OC(COc2ccccc2)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: ZWZLQEHYRHKAIE-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 570.55, ALogP -1.87, HBA 11, HBD 6, PSA 229.46, QED 0.13
Compound (SMILES): COC(=O)CNC(=O)C(C)N(C(=O)CC1OC(COCCCc2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: YNJQIBGAQAAYBS-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 796.82, ALogP 2.28, HBA 13, HBD 6, PSA 247.92, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(Cl)c(Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: UXGPRYZDDSJSDE-SOFGYWHQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.3, ALogP 4.18, HBA 5, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O
InChIKey: SQVRNKJHWKZAKO-DTJAAUDXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.27, ALogP -3.87, HBA 8, HBD 7, PSA 176.78, QED 0.27
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-HXUWFJFHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Displacement of [3H]Tiagabine from human recombinant GAT1 expressed in HEK293 cells by equilibrium binding assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1O
InChIKey: JINJZWSZQKHCIP-NLULIJGNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COC(=O)CNC(=O)C(C)N(C(=O)CC1OC(CO)C(O)C(O)C1O)C(CCC(=O)O)C(=O)O
InChIKey: GYULLMWQJTXJIV-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 494.45, ALogP -3.96, HBA 11, HBD 7, PSA 240.46, QED 0.13
Compound (SMILES): CCc1ccccc1Cc1ccc(CP(=O)(O)CC(CCc2ccccc2)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: WALHBIOGMPBGKI-NLIBRCFJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.72, ALogP 6.14, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2Cl)cc1)C(C)(C)C
InChIKey: ZSRPSCNAFVEYRR-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccc(OC)cc2)cc1)C(C)(C)C
InChIKey: DMUZNXFYXIXAFS-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BNVRRSHZQVWOLK-XUDDDVGMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1520.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PQMYCKBYSJOSDN-DLWNPBRVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1518.73
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS for NG108-15 neuroblastoma cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): N=C(N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: IHKIATLVODIVAL-LHHJGKSTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity at 5- HT1A receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 217.23, ALogP 0.69, HBA 3, HBD 5, PSA 110.28, QED 0.29
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Binding affinity towards Muscarinic acetylcholine receptor M3 was determined in guinea pig ileum
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCC4CC4)cc3F)c(=O)c2c1
InChIKey: NPBJGLQTLJRBIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 635.72, ALogP 5.17, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: COFPUUSXDAODDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 691.83, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
InChIKey: YZRHNUCZSNUXFT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 679.81, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: PPNCLZZJSHBHLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membranes
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.5, ALogP 1.89, HBA 5, HBD 1, PSA 75.78, QED 0.6
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: RGTVFBJQARSWHO-IZLXSDGUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 543.75, ALogP 4.09, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XTNWQOXFVSNCOT-QNWIHAEASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor (hMC3R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 984.17, ALogP -0.71, HBA 10, HBD 11, PSA 347.29, QED 0.05
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: HSSYPZBJVLXPLH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 514.45, ALogP 6.11, HBA 4, HBD 1, PSA 59, QED 0.35
Compound (SMILES): CN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: VNORITPQZHTCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membranes
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 216.29, ALogP 1.31, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)c2ncoc2C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)C(O)CC1=O
InChIKey: PFWOYZZGFBYUBT-UHDWECBGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FK506 binding protein 12 was determined
Measurement: Kd = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 815.06, ALogP 6.11, HBA 12, HBD 3, PSA 178.09, QED 0.21
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O)[C@@H](OC)C[C@@H](C)CC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
InChIKey: RNAVJUXBBIBAEL-RBPGPZHOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FK506 binding protein 12 was determined
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 790.05, ALogP 5.3, HBA 11, HBD 3, PSA 169.13, QED 0.17
Compound (SMILES): O=C1NCN(c2cccc(Br)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: AVSGXJXRFGUGTJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.39, ALogP 4.63, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C1NCN(c2cccc(F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: CAJFOZGSDFEZSJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PXZGKJZGZFEGMY-ODSLYJBDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1496.68
Compound (SMILES): CC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F
InChIKey: AXFWXPZNJYBYIS-FREDPBAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in vitro.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 674.66, ALogP 3.65, HBA 7, HBD 2, PSA 134.35, QED 0.22
Compound (SMILES): CC(C)=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: BGPCYDISYOFEDL-UNMCSNQZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for purified Human neutrophil elastase was determined in vitro.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 630.61, ALogP 3.08, HBA 6, HBD 2, PSA 125.12, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CC1c1ccccc1
InChIKey: DRPGADQFIJJWNZ-TVPLGVNVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to inhibit [125I]ET-3 binding to the Endothelin B receptor from porcine lung membranes was evaluated
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.4, ALogP 3.08, HBA 2, HBD 3, PSA 82.19, QED 0.64