lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QFYSNXQHVXXSSR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.39, ALogP 1.51, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccccn2)CC1
InChIKey: JLLYEEBXCMXDOK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cccnc2)CC1
InChIKey: OQPAUPGYUAEVCV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccncc2)CC1
InChIKey: BDKLBVJOAHIRMK-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N#Cc1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FUAFKUHWQPVRHZ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.39, ALogP 3.02, HBA 4, HBD 1, PSA 65.94, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c(C)n1
InChIKey: OEBLNQRBMMRVDK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 345.44, ALogP 3.76, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccc(F)nc2)CC1
InChIKey: QQVUXENLUIUCMJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.37, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: WORSZPDWEGVQNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.45, ALogP 3.32, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FGSRUDZYLYKIIO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.41, ALogP 2.18, HBA 6, HBD 2, PSA 94.47, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
InChIKey: AXNVOZYZWQKYNZ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cncnc2)CC1
InChIKey: LCCVAFNHKYZRIL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): COc1ncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)cn1
InChIKey: FLORMQPGMJTURD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.4, ALogP 2.55, HBA 5, HBD 1, PSA 64.27, QED 0.9
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cnc(O)nc2)CC1
InChIKey: ZSYKEZDVVNCGSQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.37, ALogP 2.25, HBA 5, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): COC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: ULGNQMQAXLOXHB-PKUWUEBNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.48, ALogP 3.28, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(C2CCCC(C(=O)O)C2)CC1
InChIKey: OUYYJIKUXWSIGZ-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.45, ALogP 3.19, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): NC(=O)C1CCCC(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: OASXAPUIZDEBLF-ITXXBFQVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1
InChIKey: PDKJNWBUASGYBB-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 639.84, ALogP 4.5, HBA 6, HBD 3, PSA 104.7, QED 0.27
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1Cl
InChIKey: ZUOUNFWNIKLCLI-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 674.29, ALogP 5.16, HBA 6, HBD 3, PSA 104.7, QED 0.25
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1F
InChIKey: ZDMDLPSBBZSJEE-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 657.83, ALogP 4.64, HBA 6, HBD 3, PSA 104.7, QED 0.26
Compound (SMILES): CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: FNWMFLJWSOZBPX-UMSFTDKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 630.87, ALogP 5.05, HBA 5, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1
InChIKey: NUEAGESSSAENGD-XIFFEERXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 631.86, ALogP 4.45, HBA 6, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): O=C(NC1(C(=O)N[C@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1
InChIKey: ZXRIWIVIXXWDGK-PGUFJCEWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 610.84, ALogP 5.43, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2cn1
InChIKey: ONUCNPNYIMMSHV-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 611.83, ALogP 4.83, HBA 6, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC1(C(=O)N[C@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1
InChIKey: MOPFRPUDCVVVPA-UUWRZZSWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 640.87, ALogP 5.44, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): COc1c(C(=O)NC2(C(=O)N[C@H](CCCN3CCN(CC4CCOCC4)CC3)Cc3ccccc3)CCCC2)ccc2ccccc12
InChIKey: OTLFJNPFYBOAPG-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 640.87, ALogP 5.44, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c([N+](=O)[O-])c(N2CCOCC2)n1
InChIKey: FREOARGPGHGJFR-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.26, ALogP 2.21, HBA 9, HBD 1, PSA 116.64, QED 0.58
Compound (SMILES): Nc1nc(OCc2ccccc2)c([N+](=O)[O-])c(N2CCOCC2)n1
InChIKey: GNZZLMIWYFLHPN-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.33, ALogP 1.38, HBA 8, HBD 1, PSA 116.64, QED 0.64
Compound (SMILES): Nc1ccc(Cc2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
InChIKey: XSRYUJNXUWEJQU-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.4, ALogP 5.29, HBA 9, HBD 3, PSA 142.22, QED 0.16
Compound (SMILES): Nc1ccc(Nc2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
InChIKey: YUKYAOCOEPTCIM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 528.39, ALogP 5.44, HBA 10, HBD 4, PSA 154.25, QED 0.13
Compound (SMILES): Nc1ccc(Oc2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
InChIKey: WHWYGHCFNZDLJF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 529.38, ALogP 5.49, HBA 10, HBD 3, PSA 151.45, QED 0.15
Compound (SMILES): Nc1ccc(C(=O)c2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
InChIKey: IGZYFNYVXLBLIX-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 541.39, ALogP 4.93, HBA 10, HBD 3, PSA 159.29, QED 0.12
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2cc(Br)cs2)n1
InChIKey: DDWBJDZRQLTHLM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inactivation of human O-6-methylguanine-DNA methyltransferase assessed as [3H]methylated protein formation by liquid scintillation counting in presence of [3H]methylated calf thymus DNA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.17, ALogP 1.95, HBA 8, HBD 2, PSA 130.19, QED 0.64
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccccc2)nn1
InChIKey: JDNLENYFHVYPLN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.53, ALogP 1.8, HBA 8, HBD 0, PSA 114.7, QED 0.47
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: HESWEVGOYBKMGP-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 557.63, ALogP 3.46, HBA 8, HBD 0, PSA 114.7, QED 0.3
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: BJJBMAYZELYFEN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.53, ALogP 1.7, HBA 10, HBD 0, PSA 157.84, QED 0.24
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIKey: GJOSCUDLFIIRRY-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.53, ALogP 2.82, HBA 8, HBD 0, PSA 114.7, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc(OC)cc2)nn1
InChIKey: OZVMBWZBTGBDMO-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.56, ALogP 1.8, HBA 9, HBD 0, PSA 123.93, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc3c(c2)OCCO3)nn1
InChIKey: DIGPDAZRKPEXJN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.57, ALogP 1.57, HBA 10, HBD 0, PSA 133.16, QED 0.41
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2ccccc2)nn1
InChIKey: NQHRWRFFSSPRIB-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.56, ALogP 1.86, HBA 8, HBD 0, PSA 114.7, QED 0.44
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1cn(-c2ccccc2)nn1
InChIKey: PXYCKUQRBBMXGD-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 495.56, ALogP 1.84, HBA 8, HBD 0, PSA 114.7, QED 0.44
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccccc1
InChIKey: NPGZLECEEBUWHY-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.53, ALogP 1.8, HBA 8, HBD 0, PSA 114.7, QED 0.47
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc(-c2ccccc2)cc1
InChIKey: QXJQGMUIGQHMNM-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 557.63, ALogP 3.46, HBA 8, HBD 0, PSA 114.7, QED 0.3
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc([N+](=O)[O-])cc1
InChIKey: WLSSRFZUJOBQEE-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 526.53, ALogP 1.7, HBA 10, HBD 0, PSA 157.84, QED 0.24
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIKey: IPSZCLREVQXCLR-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 549.53, ALogP 2.82, HBA 8, HBD 0, PSA 114.7, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc(OC)cc1
InChIKey: MZEUKKQMZUDTFC-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.56, ALogP 1.8, HBA 9, HBD 0, PSA 123.93, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1-c1ccc2c(c1)OCCO2
InChIKey: GGAAVZLPHBDKAJ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 539.57, ALogP 1.57, HBA 10, HBD 0, PSA 133.16, QED 0.41
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1
InChIKey: FOBLRIRQRSDRIM-ZBNTXBBCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.59, ALogP 2.45, HBA 7, HBD 2, PSA 87.16, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: UZWRRGVJNFNZSJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 516.58, ALogP 3.43, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(O)C(F)(F)F)C1
InChIKey: UZRULJNSSUAOBU-UUCWOBOSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 554.53, ALogP 2.6, HBA 7, HBD 2, PSA 87.16, QED 0.52
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIKey: WXRJQYAAIDCOMB-MOXWOTFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.53, ALogP 3.63, HBA 6, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccccc2)c1
InChIKey: FQRNTSVPJPARKR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.49, ALogP 5.47, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Br)c1
InChIKey: UHRNXRBWLNMFFK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.28, ALogP 4.57, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(NC(=O)c2ccccc2)c1
InChIKey: FKSQLCRHSOYOBT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.51, ALogP 5.06, HBA 2, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BWQIHKWUGIGUMO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.57, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: REIGKQVKODWANW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.51, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Oc2ccccc2)c1
InChIKey: QZHUGIIACHSSON-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.48, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: IIDVYQCJAIZDFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.51, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COc1ccccc1C#Cc1cccc(CN(Cc2ccccc2)C(=O)NC(C)C)c1
InChIKey: MOVZHHZYBDCXQO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1cccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)c1
InChIKey: YDDHJLLOPDWTPO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(C#Cc2cccc(CN(Cc3ccccc3)C(=O)NC(C)C)c2)cc1
InChIKey: HFTATOXSZLPRMO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(Cl)c2)c1
InChIKey: VWRADFNCHCVDPR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.95, ALogP 5.86, HBA 1, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: VHDDVMOBBOZRTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.95, ALogP 5.86, HBA 1, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIKey: IHVBDSVTYYENPB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: PNJXCOLTMPBWJC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): COc1ccccc1CN(Cc1cccc(C#Cc2ccccc2)c1)C(=O)NC(C)C
InChIKey: DRJNETDKJRDGBN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1ccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)cc1
InChIKey: QNFZXDJNLUXCHR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1
InChIKey: WCGLXHAPTRXOBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.53, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C(F)(F)F)c1
InChIKey: GJOZBLILYQSUTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.5, ALogP 6.23, HBA 1, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): Cc1cccc(CN(Cc2cccc(C#Cc3ccccc3)c2)C(=O)NC(C)C)c1
InChIKey: RSRYREDALKYACO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.53, ALogP 5.52, HBA 1, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(-c2ccccc2)c1
InChIKey: PGEQNCIUHQEDRK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.61, ALogP 6.87, HBA 1, HBD 1, PSA 32.34, QED 0.31
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1
InChIKey: OZIYWSQZVGOHTE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.59, ALogP 5.97, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1
InChIKey: BIEAORVOZZBQGI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.58, ALogP 5.36, HBA 2, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CCCC2)c1
InChIKey: SHARAJLOQNPSCD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.64, ALogP 6.14, HBA 2, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#Cc2ccccc2)c1
InChIKey: DLJMVQOEPKPLGP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.62, ALogP 6, HBA 2, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2ccccn2)c1
InChIKey: FYWLTAKAPWAJKV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(Cl)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: CODRFCXJZNEDOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIKey: POYHWBMEXFMZBF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.61, ALogP 7.02, HBA 2, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIKey: OVMCDUWMLQPNBU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.06, ALogP 6.65, HBA 2, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: DZKRZQBQPJIRNJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 6.32, HBA 1, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: KGDVBGUEBSNUJT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 6, HBA 1, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): CCCNC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GSHPNJJYVFUOIK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.51, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(NC1CCC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: NKGNYNOQOZBKRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.52, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: FASDJRWMPFWFNW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.56, ALogP 5.99, HBA 1, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(NC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: QIHZTHLVWPKOIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.49, ALogP 4.96, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(NCC1CC1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GIVBZRFPFQIIBD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.52, ALogP 5.21, HBA 1, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC(C)NC(=N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: KDKANEACODGPNQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.52, ALogP 5.02, HBA 1, HBD 2, PSA 39.12, QED 0.37
Compound (SMILES): CC(C)N/C(=N\C(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: GGZILFHANTWWMM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.64, ALogP 6.38, HBA 2, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): CC(C)N/C(=N\C#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: YWAMFHBGNIULHT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.53, ALogP 4.92, HBA 2, HBD 1, PSA 51.42, QED 0.28
Compound (SMILES): CC(C)NC(=S)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIKey: ZRRPWFGCNTYIRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.58, ALogP 5.37, HBA 1, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): Oc1cccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIKey: JINMKHFHVSSLDV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL after 2 hrs by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.46, ALogP 3.1, HBA 5, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(Cc4ccccc4-c4cn[nH]c4)CC3)nc2)cc1
InChIKey: IRPXJDZQUXFKLZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL after 2 hrs by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.53, ALogP 3.78, HBA 5, HBD 1, PSA 60.94, QED 0.52
Compound (SMILES): Nc1ccc(Cl)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1
InChIKey: ZZSAVONEIVIKBP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL after 2 hrs by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.92, ALogP 3.63, HBA 5, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): [N-]=[N+]=NCCn1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: QQDFGUQQJRMDKO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 280.3, ALogP 2.39, HBA 6, HBD 1, PSA 118.38, QED 0.45
Compound (SMILES): CCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIKey: SDTJUTBPMRSBKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 362.44, ALogP 2.71, HBA 8, HBD 1, PSA 100.33, QED 0.54
Compound (SMILES): CCCCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIKey: RCMSEZOZVJESCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.5, ALogP 3.49, HBA 8, HBD 1, PSA 100.33, QED 0.44
Compound (SMILES): CCCCCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIKey: OZCGNGFNBGTINM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 404.52, ALogP 3.88, HBA 8, HBD 1, PSA 100.33, QED 0.4
Compound (SMILES): CCCCCCCCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIKey: DTRVRWVUPRTIEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 446.6, ALogP 5.05, HBA 8, HBD 1, PSA 100.33, QED 0.29
Compound (SMILES): COc1ccc(-c2cn(CCn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIKey: AUTLNQMBOOXVOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 412.46, ALogP 3.04, HBA 9, HBD 1, PSA 109.56, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2CCn1cc(-c2ccc(F)cc2)nn1
InChIKey: NCRZFDBICNUNGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.42, ALogP 3.17, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): CC(=O)c1ccc(-c2cn(CCn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIKey: OKBGPSRBOXYEHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 424.47, ALogP 3.24, HBA 9, HBD 1, PSA 117.4, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: ZNPNNGHNGVDODE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 444.89, ALogP 3.25, HBA 9, HBD 1, PSA 117.4, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccccc2)nn1
InChIKey: KSOPGDIBUHSBDO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 410.44, ALogP 2.6, HBA 9, HBD 1, PSA 117.4, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIKey: UOINOEXGVIMYLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 424.47, ALogP 2.91, HBA 9, HBD 1, PSA 117.4, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2cccs2)nn1
InChIKey: VGOMOEROCUZNDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 416.47, ALogP 2.66, HBA 10, HBD 1, PSA 117.4, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccccc2)nn1
InChIKey: YHBYPASTJNYHBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.46, ALogP 2.35, HBA 9, HBD 2, PSA 129.43, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccc(F)cc2)nn1
InChIKey: ZSFGMTAHKYSYDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 443.45, ALogP 2.49, HBA 9, HBD 2, PSA 129.43, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1
InChIKey: RBTJHCGNWPOEAY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 459.9, ALogP 3.01, HBA 9, HBD 2, PSA 129.43, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)CCCO)nn1
InChIKey: SFJAVDPCPAXRTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.42, ALogP 1.06, HBA 10, HBD 2, PSA 137.63, QED 0.45
Compound (SMILES): CCOC(=O)Cn1cc(Cn2nc(-c3ccccc3)c3c(N)ncnc32)nn1
InChIKey: CNWQCHJLYBRJKQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-fussed c-SRC after 30 mins
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.4, ALogP 1.28, HBA 10, HBD 1, PSA 126.63, QED 0.5
Compound (SMILES): CCCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: AMUTWCWVEMBEFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.53, ALogP 3.64, HBA 4, HBD 2, PSA 64.26, QED 0.66
Compound (SMILES): COCCNCc1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)cc1
InChIKey: VLOSSXXCPIINIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.5, ALogP 3.62, HBA 4, HBD 3, PSA 79.04, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CC4)cc3)[nH]n2)c1
InChIKey: XCCKQXYDJJDHMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 374.49, ALogP 4.13, HBA 3, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: MGQVEANIPDCBLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 3.63, HBA 4, HBD 2, PSA 64.26, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(Br)c3)[nH]n2)c1
InChIKey: FKCIPQLXSFDYKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.43, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccccc4)c3)[nH]n2)c1
InChIKey: FNQDPPMGBILFDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.63, ALogP 5.3, HBA 4, HBD 2, PSA 64.26, QED 0.39
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1Cc1ccccc1
InChIKey: LTPNBPPPHHCVFP-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.56, ALogP 1.86, HBA 8, HBD 0, PSA 114.7, QED 0.44
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1cnnn1-c1ccccc1
InChIKey: RVLTYDVSTIJVSZ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.56, ALogP 1.84, HBA 8, HBD 0, PSA 114.7, QED 0.44
Compound (SMILES): COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: BRPNPQMHYLBSIK-AAVRWANBSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P76558
Assay: Inhibition of Escherichia coli K-12 recombinant NAD-dependent malic enzyme by Dixon plot
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 387.29, ALogP -0.32, HBA 9, HBD 4, PSA 156.39, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c[nH]c2cccc(SCc3ccncc3)c12
InChIKey: BZOKHQUEPMHLKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR assessed as phosphorylation level of substrate by ELISA
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.45, ALogP 6.13, HBA 3, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)cc1
InChIKey: CACJJIUIFBOUQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.43, ALogP 2.19, HBA 6, HBD 1, PSA 89.05, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)c(-c4ccncc4)c3)[nH]n2)c1
InChIKey: IQJBNYAVBPYFLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.62, ALogP 4.7, HBA 5, HBD 2, PSA 77.15, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2)CC1
InChIKey: NFBCHLCKASCWGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.49, ALogP 2.75, HBA 5, HBD 2, PSA 88.05, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)n[nH]3)cc2Br)CC1
InChIKey: AKAFQYZCIMMDMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 479.38, ALogP 3.51, HBA 5, HBD 2, PSA 88.05, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCC#N)c4)n[nH]3)cc2)CC1
InChIKey: JXCOZAITZUAOGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.51, ALogP 3.14, HBA 5, HBD 2, PSA 88.05, QED 0.61
Compound (SMILES): COCCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: NBYFIQFHIVEFKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.53, ALogP 2.87, HBA 5, HBD 2, PSA 73.49, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCO)c4)n[nH]3)cc2)CC1
InChIKey: ZBCFBSCMUFDWGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.5, ALogP 2.22, HBA 5, HBD 3, PSA 84.49, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: QAQWPWFBJVAUGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.57, ALogP 2.79, HBA 5, HBD 2, PSA 67.5, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)n[nH]3)cc2)CC1
InChIKey: SJFCNIJXXYNNTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.47, ALogP 3.79, HBA 4, HBD 2, PSA 64.26, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)no3)cc2)CC1
InChIKey: ABNHRFQXJGAULW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.47, ALogP 3.01, HBA 6, HBD 1, PSA 85.4, QED 0.66
Compound (SMILES): C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1
InChIKey: UBNSODBHXVTOOB-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKD1 by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.5, ALogP 3.4, HBA 6, HBD 1, PSA 85.4, QED 0.69