lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGNKIGWUPOAWNI-YUFMXMPISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 51490 nM (pChEMBL 4.289999961853027)
Descriptors: MW 664.85, ALogP 2.08, HBA 7, HBD 6, PSA 168.97, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JQHXARUONDTYNS-YNUAGZMFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 763.98, ALogP 1.67, HBA 8, HBD 8, PSA 222.08, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-OKHDLFTQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-DAWFICEKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 45450 nM (pChEMBL 4.340000152587891)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C3CCN(C)CC3)CC2)cc1
InChIKey: WZHGXEKLRLLXRU-VDNGAWCISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 48890 nM (pChEMBL 4.309999942779541)
Descriptors: MW 761.03, ALogP 1.74, HBA 8, HBD 6, PSA 193.22, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: PWLGWEMDKJZRBW-VJPAEBCTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 74280 nM (pChEMBL 4.130000114440918)
Descriptors: MW 683.92, ALogP 1.38, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: KUWYRRSXPGXTAI-SQDOHCJTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of recombinant rat GluN1a/GluN2C co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.57
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: DEFAYNRLVWAXIN-GBYJYRDPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: ASFDWCMXZHPPAH-JGKWCCMASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 711.98, ALogP 2.16, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCNCC2)cc1
InChIKey: HJHJTXDLUSVMRQ-XLQDAESGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.87, ALogP 2.01, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCN(C)CC2)cc1
InChIKey: RZAPXYCGYWBHRY-VJPAEBCTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 69910 nM (pChEMBL 4.159999847412109)
Descriptors: MW 666.89, ALogP 2.35, HBA 7, HBD 7, PSA 195.53, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DAKDLEPIVSHAHD-HYFAYLNHSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 765.96, ALogP 1.03, HBA 9, HBD 10, PSA 251.1, QED 0.05
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[C@@H](C)CC)ccc1CN1CCNCC1
InChIKey: WXYUVVULEOHOBQ-NLQTYAGUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 794.01, ALogP 1.73, HBA 9, HBD 9, PSA 240.1, QED 0.04
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1
InChIKey: PCUJQESXFBYXJB-KEKPXRHTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 679.87, ALogP 0.64, HBA 8, HBD 8, PSA 219, QED 0.06
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)ccc1CN1CCNCC1
InChIKey: ASISNHBONPBCOR-FNTJJFKWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 707.92, ALogP 1.33, HBA 8, HBD 7, PSA 208, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FZRGXXPJQBAEEG-FBUQYSLZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 750.94, ALogP 2.05, HBA 8, HBD 9, PSA 236.86, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1
InChIKey: QDHMBXKWFOTNLY-OGCBTBFQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 30990 nM (pChEMBL 4.510000228881836)
Descriptors: MW 664.85, ALogP 1.66, HBA 7, HBD 7, PSA 204.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YZHAKWIDOWLUNK-FTESWJSKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 780.97, ALogP 2.06, HBA 9, HBD 9, PSA 246.09, QED 0.05
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Competitive inhibition of wild type beta-catenin (unknown origin) expressed in Escherichia coli BL21 DE3 interaction with N-terminally biotinylated human BCL9 (350 to 375 residues) by alpha screen assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2D co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.57
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of recombinant rat GluN1a/GluN2A co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.57
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human His-tagged Aurora B/full length recombinant human N-terminal GST-tagged INCENP (821-end residues) expressed in baculovirus infected Sf21 cells by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: XGYCZQLTMCLJJN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.6, ALogP 4.62, HBA 4, HBD 2, PSA 51.73, QED 0.41
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)N1
InChIKey: LYFZEFDZKPJBJK-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.35, ALogP 2.64, HBA 8, HBD 1, PSA 120.39, QED 0.5
Compound (SMILES): COc1ccc2c(c1OC)C[N+]1(Cc3ccc(Cl)cc3)CCc3cc4c(cc3C1C2)OCO4
InChIKey: JFHJIDRQICNTGZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.97, ALogP 5.46, HBA 4, HBD 0, PSA 36.92, QED 0.48
Compound (SMILES): COc1ccc2c(=O)c3c(n(Cc4ccccc4)c2c1)OCC3=O
InChIKey: GUAIXKMHFDVZEQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.33, ALogP 2.63, HBA 5, HBD 0, PSA 57.53, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)N1C[C@@H](c2ccc(Cl)cc2)Sc2ccccc21
InChIKey: LAAWZJIRZCHDIM-IBGZPJMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium current measured using Voltage-clamp 2-electrode in Xenopous Oocyte transfected with human L-type calcium channel
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 374.94, ALogP 4.86, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-]
InChIKey: HLPYTHVNPSSCNQ-YRNVUSSQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.57, ALogP 6.7, HBA 4, HBD 0, PSA 55.61, QED 0.24
Compound (SMILES): COc1cc(C[C@H](C)[C@@H](C)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: FPJCOLPRFZWPHM-QWHCGFSZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.41, ALogP 3.81, HBA 5, HBD 2, PSA 75.99, QED 0.75
Compound (SMILES): COc1cccc(CCN2CCC(CC(=O)N[C@@H](c3ccc(F)cc3)C(C)C)CC2)c1
InChIKey: SDZMKMVQGRVBRL-AREMUKBSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.58, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: DMBWAYITNBHULX-RUZDIDTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.55, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)[C@@H](NC(=O)NC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: DYGPHHIMORZMIH-HSZRJFAPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.54, ALogP 4.53, HBA 2, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): CC(C)C(CNC(=O)C1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: SVZKQJWWEIXTPO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.55, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): COc1ccccc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: ABJBRPYPOFALNR-AREMUKBSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.58, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COCCOc1c(F)cccc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: VVKYNFFWKQUGFK-HHHXNRCGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.62, ALogP 5.15, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COCCOc1cc(F)ccc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: ANDNTBPNXOOSIF-MUUNZHRXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.62, ALogP 5.15, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COCCOc1ccc(F)cc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: JCQQQWZWNKLLFH-MUUNZHRXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.62, ALogP 5.15, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COCCOc1cccc(F)c1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: MKCOVCBIECOAPO-MUUNZHRXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.62, ALogP 5.15, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COCCOc1ccccc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1
InChIKey: DKCBEEDFDNYLIF-MUUNZHRXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 470.63, ALogP 5.01, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1.Cl
InChIKey: BAIPQSYTPAIAHY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mouse ventricular myocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 4.33, HBA 4, HBD 1, PSA 75.48, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1
InChIKey: FFDOXSIZJSGXOQ-ACBHZAAOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rabbit ventricular myocytes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.51, ALogP 2.49, HBA 6, HBD 1, PSA 86.03, QED 0.82
Compound (SMILES): O=C1COc2c1c(=O)c1ccc(Br)cc1n2Cc1ccccc1F
InChIKey: CYCBLOMNIWAALC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 388.19, ALogP 3.53, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1
InChIKey: SYZGIWXQGIBJGN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.61, ALogP 3.07, HBA 6, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-AVHBIOJASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytess
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCNCC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: BWTHWMSRTKTAFC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 357.49, ALogP 3.39, HBA 4, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1C)OCO4
InChIKey: IYPXJUDUCHAEJT-GJZGRUSLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.39, ALogP 3.26, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: RLSBRAMMLANNNO-OYRHEFFESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.05, ALogP 5.28, HBA 5, HBD 3, PSA 101.46, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: RLSBRAMMLANNNO-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.05, ALogP 5.28, HBA 5, HBD 3, PSA 101.46, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)C1
InChIKey: LQJKKWGYBWWLIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497, ALogP 4.45, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCCC1
InChIKey: RNNJVLBIQHOYDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 395.89, ALogP 4.39, HBA 3, HBD 2, PSA 63.13, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CC[C@@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: WCTOBPGNJADVSI-UWUNEBHHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.95, ALogP 4.18, HBA 5, HBD 2, PSA 89.43, QED 0.55
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCCC1
InChIKey: MYRXGYYIKFYDBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.86, ALogP 3.95, HBA 3, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CN1CCN(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: RBPAAXOXARQDLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.91, ALogP 3.1, HBA 4, HBD 1, PSA 57.58, QED 0.72
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCNCC1
InChIKey: MBBJBYDUAHPPGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 396.88, ALogP 2.76, HBA 4, HBD 2, PSA 66.37, QED 0.72
Compound (SMILES): COC(=O)[C@H]1CC[C@H](NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: WCTOBPGNJADVSI-RUCARUNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.95, ALogP 4.18, HBA 5, HBD 2, PSA 89.43, QED 0.55
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCC(c2ccccc2)CC1
InChIKey: QUCBPTYOZISEIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.99, ALogP 5.73, HBA 3, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: SYRBLOXWRQNHHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.99, ALogP 4.38, HBA 4, HBD 3, PSA 83.36, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: KUUZFBFVPHQKAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 511.02, ALogP 4.84, HBA 5, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)Oc2ccccc2)CC1
InChIKey: PBKPUXMIOCNBDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.01, ALogP 5.11, HBA 5, HBD 2, PSA 92.67, QED 0.37
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)c2ccccc2)CC1
InChIKey: CHQBLUPTDYWMRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.01, ALogP 4.75, HBA 4, HBD 2, PSA 83.44, QED 0.4
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: QPSLNGKOFKCEMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 545.04, ALogP 5.24, HBA 5, HBD 2, PSA 92.67, QED 0.35
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PEMPKSWQMYHNPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.07, ALogP 4.3, HBA 5, HBD 2, PSA 100.51, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: XHCXONUWDBBSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489, ALogP 2.87, HBA 5, HBD 2, PSA 100.51, QED 0.58
Compound (SMILES): CC(=O)N1CCC(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)CC1
InChIKey: LGKLSFLKPVHZBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 452.94, ALogP 3.45, HBA 4, HBD 2, PSA 83.44, QED 0.64
Compound (SMILES): CS(=O)(=O)C1CCN(C(=O)N2CCC(NC(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)CC2)CC1
InChIKey: IGLPQBKRFAZQTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 600.14, ALogP 3.54, HBA 6, HBD 2, PSA 120.82, QED 0.46
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1
InChIKey: IXSCQEFCCMISEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.86, ALogP 3.19, HBA 4, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccccc1
InChIKey: SYAPFIQRJYCKQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.87, ALogP 4.97, HBA 3, HBD 2, PSA 63.13, QED 0.51
Compound (SMILES): CN(C)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: BRNDPDGDIODAJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.94, ALogP 5.03, HBA 4, HBD 2, PSA 66.37, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: NBMWTGJWDHHFLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.9, ALogP 4.97, HBA 4, HBD 2, PSA 72.36, QED 0.47
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccc(Cl)c(F)c1
InChIKey: FSHIAMAOZGHPJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.3, ALogP 5.76, HBA 3, HBD 2, PSA 63.13, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RQWWNSBQHZRULI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.87, ALogP 5.86, HBA 4, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): COC(=O)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: IPQZRBWNDWNNFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.91, ALogP 4.75, HBA 5, HBD 2, PSA 89.43, QED 0.42
Compound (SMILES): COC(=O)c1c(CNc2nccc3ccccc23)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: QRQDNSJPVMNFSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.93, ALogP 5.59, HBA 6, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): COC(=O)c1c(CNc2ncnc3ccccc23)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: ZVUIXXKWRNQDGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 470.92, ALogP 4.99, HBA 7, HBD 1, PSA 86.11, QED 0.36
Compound (SMILES): COC(=O)c1c(CNC(=O)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: IUEOZIFILTXFAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.9, ALogP 2.97, HBA 6, HBD 1, PSA 89.87, QED 0.61
Compound (SMILES): COC(=O)c1c(CNC(=O)Oc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: PXHUEURJFXINHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.89, ALogP 4.72, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): COC(=O)c1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: VAZMRKJPVQMLTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.01, ALogP 4.11, HBA 7, HBD 0, PSA 102.75, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIKey: BTWAXUGBELJFAA-DFQSSKMNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.52, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIKey: ZGACQESRYLTKBU-KSEOMHKRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 442.56, ALogP 1.15, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C)[C@H]2OCC(=O)[C@H]21
InChIKey: BCYUATIIMJMQLA-OMZJQYJESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 456.59, ALogP 1.4, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C)[C@H]2OCC(=O)[C@H]21
InChIKey: KEELYEZARGPFQY-XVUVWMAZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.59, ALogP 1.4, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIKey: KPGRBXFKZBEPEJ-TXCSNJEZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 468.6, ALogP 1.54, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@H](C)[C@H]2OCC(=O)[C@H]21
InChIKey: BCYUATIIMJMQLA-CZEIZJIKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 456.59, ALogP 1.4, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21
InChIKey: QTVOFSGQQAYFFW-JJCGOBCMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.59, ALogP 1.4, HBA 6, HBD 1, PSA 82.19, QED 0.74
Compound (SMILES): C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIKey: KPGRBXFKZBEPEJ-UYGLSEIWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 468.6, ALogP 1.54, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@@H](C(F)F)[C@H]2OCC(=O)[C@H]21
InChIKey: VGGQSALXBSCLCU-NPDDRXJXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 492.57, ALogP 1.64, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21
InChIKey: VGGQSALXBSCLCU-SEIRJHJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.57, ALogP 1.64, HBA 6, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C)[C@H]2OCC(=O)[C@H]21
InChIKey: ISXAASLMUXJHCD-KWACHACRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 539.7, ALogP 2.52, HBA 8, HBD 1, PSA 95.08, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](C)[C@H]2OCC(=O)[C@H]21
InChIKey: ISXAASLMUXJHCD-OVNWYXPRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.7, ALogP 2.52, HBA 8, HBD 1, PSA 95.08, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@@H](C(F)F)[C@H]2OCC(=O)[C@H]21
InChIKey: IUIVNOPAVOHFLU-WNXIRNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 575.68, ALogP 2.77, HBA 8, HBD 1, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21
InChIKey: IUIVNOPAVOHFLU-UWXQAFAOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 575.68, ALogP 2.77, HBA 8, HBD 1, PSA 95.08, QED 0.52
Compound (SMILES): CC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12
InChIKey: XQLTXJZMYVAAEU-ULLYJBBUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 470.61, ALogP 1.79, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@@H]21
InChIKey: XZCYXMHNMRQMAA-MZURWIMNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 484.64, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.69
Compound (SMILES): CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12
InChIKey: XQLTXJZMYVAAEU-XCYUPCBOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.61, ALogP 1.79, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(C)[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C(C)(C)C)[C@@H]2C(=O)CO[C@H]12
InChIKey: XZCYXMHNMRQMAA-MSNJVRRCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 484.64, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.69
Compound (SMILES): CC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIKey: NXBUCHQUCFKIDV-XUVDGOIQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.63, ALogP 1.93, HBA 6, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIKey: OWFHUAMJYRCLKW-ADXHGGABSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.65, ALogP 2.18, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIKey: NXBUCHQUCFKIDV-URPHZZJISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.63, ALogP 1.93, HBA 6, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): CC(C)[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12
InChIKey: OWFHUAMJYRCLKW-BIGMCNFVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro cathepsin inhibition assay.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 496.65, ALogP 2.18, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n(CC(=O)O)c(=O)c3ccncc31)cn2C
InChIKey: WKQZFKFGRANGTQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 378.39, ALogP 1.49, HBA 7, HBD 1, PSA 99.12, QED 0.58
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n(CC(=O)O)c(=O)c3cnccc31)cn2C
InChIKey: SFGGOOQUWZLSAF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.39, ALogP 1.49, HBA 7, HBD 1, PSA 99.12, QED 0.58
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n(CC(=O)O)c(=O)c3ncccc31)cn2C
InChIKey: CLLDZHPASCKTKT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.39, ALogP 1.49, HBA 7, HBD 1, PSA 99.12, QED 0.58
Compound (SMILES): Cc1cccc2c1c(Cn1c(=O)n([C@H](C(=O)O)c3ccccc3)c(=O)c3cnccc31)cn2C
InChIKey: JQHSCWPCALVZTL-QHCPKHFHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 454.49, ALogP 3.08, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): CCCCC(Cn1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O)C(=O)O
InChIKey: SWXBRSFBXDLOHD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.52, ALogP 3.3, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): CC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: VKQSKVFPXNALOD-AWEZNQCLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: AECRQJJIEFJLKA-AWEZNQCLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: QSFPGQUBXBUGBQ-HNNXBMFYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.48, ALogP 2.87, HBA 8, HBD 1, PSA 107.08, QED 0.53
Compound (SMILES): CCCC[C@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: PQTKWSBVWLMSOF-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 452.54, ALogP 3.65, HBA 8, HBD 1, PSA 107.08, QED 0.46
Compound (SMILES): CCCC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: PQTKWSBVWLMSOF-SFHVURJKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.54, ALogP 3.65, HBA 8, HBD 1, PSA 107.08, QED 0.46