lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccsc1)C(=O)NCC(=O)O
InChIKey: ALCIVCHUGJJMEH-XMKWUEEFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 940.14, ALogP -4.56, HBA 14, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO
InChIKey: PXJINPKXXPQABF-CXZRMZRFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 948.14, ALogP -4.23, HBA 13, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO
InChIKey: JJAGEMUIGMCACE-RQKKIUEJSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 954.17, ALogP -4.17, HBA 14, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: KODCFGZNOQNQQL-XMKWUEEFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 891.04, ALogP -5.61, HBA 13, HBD 15, PSA 424.05, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: DASVKFDFQSFIBO-HIVOPPDNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1046.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFILUVYKOZQZIU-GXTUSLNOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1040.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QNAMMETVWAXXEU-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 43170 nM (pChEMBL 4.369999885559082)
Descriptors: MW 704.87, ALogP -0.62, HBA 8, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KEVSBFTXSHVDRU-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 704.87, ALogP -0.62, HBA 8, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GZYUAPCXEAGHHQ-LSXSSXCESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 689.9, ALogP 0.28, HBA 8, HBD 9, PSA 244.86, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MWSUUHVWISZULV-BLECARSGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 717.92, ALogP -0.46, HBA 8, HBD 11, PSA 294.73, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PHHDDWOYTXQCGT-HEZDJTGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 618.78, ALogP -0.04, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNTRGLDNCNNCBL-TUFLPTIASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 35650 nM (pChEMBL 4.449999809265137)
Descriptors: MW 590.73, ALogP -1.33, HBA 7, HBD 11, PSA 274.42, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: HPGGAFNAFQGXAT-CMOCDZPBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 604.76, ALogP -0.94, HBA 7, HBD 11, PSA 274.42, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: QCLWTBDXZHNYRL-MLCQCVOFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 661.81, ALogP -1.83, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IXBSFZVUSPBONC-VUBDRERZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 722.82, ALogP -2.83, HBA 9, HBD 13, PSA 346.61, QED 0.03
Compound (SMILES): CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: JEXKZQKJYGPADI-MLCQCVOFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 618.78, ALogP -0.6, HBA 7, HBD 10, PSA 265.63, QED 0.05
Compound (SMILES): CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: AUFCDCQAZHQIQO-MLCQCVOFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 617.8, ALogP -1.2, HBA 7, HBD 10, PSA 271.42, QED 0.05
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: POIGRZXVXQDGIF-URORMMCBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 716.67, ALogP 2.91, HBA 8, HBD 5, PSA 207.43, QED 0.13
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: BUHJKKCXOJSBED-URORMMCBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 715.69, ALogP 2.72, HBA 8, HBD 6, PSA 214.21, QED 0.07
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: MQVOHOLFYOMTFN-HVCNVCAESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 721.72, ALogP 2.78, HBA 9, HBD 6, PSA 214.21, QED 0.07
Compound (SMILES): C/N=C(\N)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: QAODYPOIWQECCA-RNXOBYDBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 46750 nM (pChEMBL 4.329999923706055)
Descriptors: MW 735.74, ALogP 2.83, HBA 9, HBD 5, PSA 202.72, QED 0.08
Compound (SMILES): C/N=C(\NC)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: KBOKUMVNMADMJU-URORMMCBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 749.77, ALogP 3.09, HBA 9, HBD 5, PSA 188.73, QED 0.08
Compound (SMILES): CC/N=C(\N)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
InChIKey: ZLJOPEBRXPXYSH-URORMMCBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 749.77, ALogP 3.22, HBA 9, HBD 5, PSA 202.72, QED 0.07
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CCCNC2=NCCCN2)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: KKHQWMNBMNVCPP-MYKRZTLLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 761.78, ALogP 3.24, HBA 11, HBD 5, PSA 188.73, QED 0.13
Compound (SMILES): O=C(CCCc1ccccc1)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-GDLZYMKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCCc1ccccc1)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-LJAQVGFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QEMXFLNJOAETGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 incubated for 1 hr using [gamma-32P]ATP by top count assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 520.3, ALogP 6.3, HBA 4, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIKey: UVRHQIVWBOGHIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of NADA-induced effect at 1 uM by FLIPR assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(OC)c1
InChIKey: ONIYXBSQSPCBOF-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(F)cc1
InChIKey: VVPWLARQAKUWAS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.41, ALogP 3.52, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: UJROZOSIFQXQMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.43, ALogP 3.26, HBA 5, HBD 1, PSA 73.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1
InChIKey: WLMAHUGJWNORQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 incubated for 1 hr using [gamma-32P]ATP by top count assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 520.3, ALogP 6.3, HBA 4, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): COC(=O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: SMENMHUXWSBEAT-IFPLKCGESA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 489.68, ALogP 3.55, HBA 9, HBD 3, PSA 117.81, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCI)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: KRVOPWUJYRUGHK-BDHVOXNPSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 571.56, ALogP 4.81, HBA 7, HBD 3, PSA 91.51, QED 0.13
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCF)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: CROBGKVKJCOLFO-BDHVOXNPSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 7.3 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 463.66, ALogP 4.34, HBA 7, HBD 3, PSA 91.51, QED 0.28
Compound (SMILES): OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O1
InChIKey: VGMIDHGCFLZJGW-CTWRKMMKSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 461.67, ALogP 3.37, HBA 8, HBD 4, PSA 111.74, QED 0.25
Compound (SMILES): O=C(O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: AVIPPTCISHRDPY-VOFPXKNKSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase at pH 5.5 incubated for 10 to 30 mins using beta-D-glycopyranoside substrate by spectrophotometry
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 475.65, ALogP 3.46, HBA 8, HBD 4, PSA 128.81, QED 0.24
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: JBSAQPDRSCQASD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 = 16030 nM (pChEMBL 4.789999961853027)
Descriptors: MW 356.47, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cl.Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CCc2ccccc2)c1
InChIKey: GFJIPPHKTVNJDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.61, ALogP 3.94, HBA 9, HBD 2, PSA 88.33, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: GMCVIBDVLCHMNN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.31, ALogP 4.69, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)nc1
InChIKey: XCTOSBRBVBUSSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.44, ALogP 3.09, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2s1
InChIKey: XCCZHGCDEGWFPR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.51, ALogP 4.6, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1nc2ccccc2s1
InChIKey: UBNJLTYQDKLAMB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 391.5, ALogP 3.99, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc[nH]1
InChIKey: BPAQFXCMGHLBBF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.4, ALogP 2.71, HBA 4, HBD 2, PSA 65.95, QED 0.76
Compound (SMILES): CSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: AYSIOQRTCLFLJW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.49, ALogP 3.43, HBA 5, HBD 2, PSA 65.95, QED 0.65
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: RYHVNQRCDTWLKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 401.49, ALogP 2.12, HBA 6, HBD 2, PSA 100.09, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2[nH]1
InChIKey: LDIAEHPRJRMEHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.46, ALogP 3.87, HBA 4, HBD 2, PSA 65.95, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CC[C@H](O)C1)c1ccc(Cl)cc1
InChIKey: MTTFTOLSXOKFQE-INIZCTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 384.87, ALogP 3.01, HBA 5, HBD 2, PSA 70.39, QED 0.71
Compound (SMILES): O=C(Nc1nc2cccnc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: COPRXHFVKPODSK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.86, ALogP 3.43, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3cccnc3n2CCN2CCCC2)c1
InChIKey: AIQIQRHMEFDXQH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 402.48, ALogP 1.51, HBA 7, HBD 2, PSA 112.98, QED 0.65
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: IDBCBZJZWOIXAJ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: CKJGKUPSYYISLV-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: IYTNNMPYEWDEHJ-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: GMSMNFLOLDTIQR-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCCOC3)cc12
InChIKey: UHBPCOMKMBAFLR-YKHFMZSMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-RDPSFJRHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-YKSBVNFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12
InChIKey: TWORUQGCJKLJAV-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: PVJJFNSNIZOVEV-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.5, ALogP 3.59, HBA 8, HBD 1, PSA 95.09, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12
InChIKey: USDXESLWXNWPPR-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 467.45, ALogP 4.21, HBA 7, HBD 1, PSA 85.86, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12
InChIKey: NHLOKTOKJREQAY-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.42, ALogP 3.82, HBA 7, HBD 1, PSA 85.86, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-PSLXWICFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-FATZIPQQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12
InChIKey: HIIPZOQRFDBJLI-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.44, ALogP 4.64, HBA 6, HBD 1, PSA 82.62, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12
InChIKey: HLFDPFRAZPVEKE-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12
InChIKey: OMUSIEAIODSWLE-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12
InChIKey: JPLLCRNRSHLGBN-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: DMYNPXQDQNLGFR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.45, ALogP 4.35, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: LEFDLEYZSDTVMO-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIKey: AXYBCGSXWXDRFQ-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 1, PSA 78.96, QED 0.61
Compound (SMILES): Nc1ncc(-c2ccc3[nH]nc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GQCHSJRNLCGUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): CNc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GWSMWULJBQJZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 357.44, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CSc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: VUMJPTVXDFKVCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.49, ALogP 5.62, HBA 5, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: TYUZGXHLSQZYAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.37, ALogP 2.91, HBA 6, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCCC5)n4)c3c2)s1
InChIKey: WHKBERSELXLKHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 43.54 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.46, ALogP 3.93, HBA 6, HBD 2, PSA 83.72, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1
InChIKey: PHEIFHNTKMTUTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 94.92 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.46, ALogP 3.17, HBA 7, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CC(C)Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: OLWSXGZFLPJRBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 5.419 nM (pChEMBL 8.270000457763672)
Descriptors: MW 350.45, ALogP 4.15, HBA 6, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCC5)n4)c3c2)s1
InChIKey: LYSVYDGAEVIKAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.49, ALogP 4.69, HBA 6, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCCC5)n4)c3c2)s1
InChIKey: UTWVEJOBAALHSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.52, ALogP 5.08, HBA 6, HBD 3, PSA 92.51, QED 0.45
Compound (SMILES): Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: NVEXZMGIURASMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.36, ALogP 2.31, HBA 7, HBD 3, PSA 119.39, QED 0.52
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCCC5)n4)c3c2)s1
InChIKey: XOVBYWVIFNEHJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.45, ALogP 3.33, HBA 7, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCOCC5)n4)c3c2)s1
InChIKey: JHCXRIDGVGVKMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.45, ALogP 2.56, HBA 8, HBD 2, PSA 105.84, QED 0.56
Compound (SMILES): CC(C)Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: SXGXDOZGWJTWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 1.153 nM (pChEMBL 8.9399995803833)
Descriptors: MW 351.44, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): CC(Cn1ncc2c(Nc3cccc(O)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1.Cl
InChIKey: CCNOBLMLVWIHBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.63, ALogP 4.5, HBA 9, HBD 2, PSA 88.33, QED 0.26
Compound (SMILES): CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VADPBYPWJLBNMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.92, ALogP 4.98, HBA 7, HBD 2, PSA 75.86, QED 0.26
Compound (SMILES): CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: UUXGWAWTZHFHHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.97, ALogP 5.76, HBA 7, HBD 2, PSA 75.86, QED 0.22
Compound (SMILES): Oc1cccc(Nc2nc(SC3CCCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: QZGNMSFUFGRNIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.01, ALogP 6.29, HBA 7, HBD 2, PSA 75.86, QED 0.25
Compound (SMILES): ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: TWWILBWAYDXBCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 573.95, ALogP 5.74, HBA 8, HBD 1, PSA 68.1, QED 0.16
Compound (SMILES): COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(F)c1)OC
InChIKey: BTRBVRUVAKEYKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.45, ALogP 4.12, HBA 7, HBD 0, PSA 72.96, QED 0.31
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: WBOHIDITFNXQBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.46, ALogP 3.51, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)N(C)C)n2C)ccn1
InChIKey: OUELWBJKGPHPKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.51, ALogP 3.43, HBA 6, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCC(=O)O)n2C)ccn1
InChIKey: RAHONVSVCITSAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 400.44, ALogP 3.42, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: QWWPWWKJOUHOAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.46, ALogP 3.93, HBA 6, HBD 1, PSA 76.88, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SCCC(=O)O)n2C)ccn1
InChIKey: DQAXOJBNTQVNHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.46, ALogP 3.81, HBA 6, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): COC(Cn1c(SCCC(=O)O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
InChIKey: UXPFOGYZAHSDQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ELISA
Measurement: IC50 = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 488.54, ALogP 3.9, HBA 8, HBD 2, PSA 115.57, QED 0.31