lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: LMNJIWUQNVZFKE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.62, ALogP 3.69, HBA 6, HBD 2, PSA 98.12, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)[nH]c12
InChIKey: XRBMEVHKZWOUBG-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.92, ALogP 4.27, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)oc12
InChIKey: KLJZRXRGXVOHNC-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.91, ALogP 4.53, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: UITSDZFHHJSHNP-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): COCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: WNPXWVCMSQKVNE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 518.66, ALogP 3.92, HBA 6, HBD 2, PSA 103.69, QED 0.46
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RYWKNTKVPRMYNJ-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: CHBXPPLGXKEWKQ-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: NATWHSVYZBCLOS-OYVXWBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 = 7025 nM (pChEMBL 5.150000095367432)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)cc3)cc2)CCCCC1
InChIKey: BZGHRTWMPBASBD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 591.66, ALogP 3.29, HBA 6, HBD 2, PSA 122.61, QED 0.45
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CN1CCCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: NWEIXEOPBCOVDD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: FSDBGHFCFNNHLR-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O
InChIKey: SMUIBVXQXIDYSQ-FUVBFXSKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.91, ALogP 3.72, HBA 3, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1
InChIKey: ARUOKGIJLBMXHU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.63, ALogP 3.26, HBA 6, HBD 3, PSA 114.69, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIKey: JKAIKDYLOFOXMP-YXMGTMDOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.95, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1
InChIKey: RUMAWEVINCSBHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: YWQWKRXOIHRTEL-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.29, ALogP 0.93, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OHPJKVGJQUYVFQ-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 255.32, ALogP 1.18, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: OKPDPHQVVCXCIO-VSRDTVRMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.54, ALogP 4.68, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: MVIVWOSZVYNMQN-RUJXFNLJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 by inhibition of MIP-1alpha induced calcium mobilization in THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccsc1)C(=O)NCC#N
InChIKey: OPMUWEXQIWQBHO-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: OYYJAIPWPYGTGB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 480.64, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CC[C@@H](N)C4)n3)cc2)CCCCC1
InChIKey: HUKHYYRAYGNCKY-GOSISDBHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.58, ALogP 2.42, HBA 7, HBD 3, PSA 124.14, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCC#N
InChIKey: PRZCFALVGKVVPB-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.39, ALogP 2.15, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N
InChIKey: OWYLKQJCVBXMAC-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 1.74, HBA 5, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): CN1CCC(C)(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: NXSZCSJUPBDVTG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.65, ALogP 3.87, HBA 6, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCCCC5)CC4)n3)cc2)CCCCC1
InChIKey: FSOSJHXWNDUEFL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 534.73, ALogP 4.34, HBA 7, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): CN(CC#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KUTGRNFRYAFFRV-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.1, HBA 4, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1
InChIKey: AGJGTOPQVLECER-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.24, ALogP 2.52, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Br)s2)CCCCC1
InChIKey: MYQWFADAHVCPFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.27, ALogP 2.58, HBA 4, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)(C)N1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: LJDJFTDNISLGMV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 508.69, ALogP 3.8, HBA 7, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): N#CCNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LVYWXNHSBUSHNC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.34, ALogP 0.76, HBA 4, HBD 2, PSA 99.06, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N
InChIKey: XQLNGZGAQZEDSJ-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-CYBMUJFWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CCN1CCN(C2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)CC1
InChIKey: VZJKXXJUTFHHOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 1.63, HBA 10, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNTBSHVGXMFKKB-ZJUUUORDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)NCC#N
InChIKey: NXNCZITVMGICJG-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.33, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#N
InChIKey: ZMDCVKGQECBOGN-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.36, ALogP 1.47, HBA 5, HBD 3, PSA 111.45, QED 0.71
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1
InChIKey: RIWBIUXHGXVNEZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 467.6, ALogP 3.01, HBA 7, HBD 3, PSA 116.14, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: ITHLBMBCVIAAIX-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 245.28, ALogP 0.37, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: DJQPLIQJUMFMDU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 508.69, ALogP 3.85, HBA 7, HBD 3, PSA 110.15, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PBHMIOPVNIIFHR-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.32, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC#N
InChIKey: LBPWPYULLFYAQF-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCC#N
InChIKey: REIQHJPPQFMTBZ-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCC#N
InChIKey: WNGKZFARHLWXIK-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): C#Cc1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: DLZXZRLZCSRTAS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.37, ALogP 1.74, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: ICDXQOKDWPJTHD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DWFFMEGYLGKXHE-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.45, ALogP 3.33, HBA 3, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCc1nc(O)c(CNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: BOYVBTQTUISOKQ-XQIDWOBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 869.04, ALogP 3.41, HBA 11, HBD 7, PSA 237.33, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YAOVCTOYZLWTGL-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: WFIHUJGSDBPSIV-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 306.36, ALogP 1.44, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCC#N
InChIKey: VYIYEUDSECIPLS-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIKey: SDZKELBCDXVVFO-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: AVWYVNDORFCKIL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.66, ALogP 2.65, HBA 8, HBD 2, PSA 110.59, QED 0.5
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: NNYYRAYHKLIOCA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 536.7, ALogP 3.18, HBA 8, HBD 2, PSA 110.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIKey: WPVXVVULHKNUFP-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.33, ALogP 1.89, HBA 4, HBD 2, PSA 91.22, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)NCC#N
InChIKey: KOHGUGSNPBPKFR-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 293.32, ALogP 1.36, HBA 5, HBD 2, PSA 104.36, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIKey: YVHNCUDZYGRDIA-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIKey: NUTWPMXNWZRDOX-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 359.45, ALogP 2.98, HBA 5, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIKey: IUQLLQAVULHKJG-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIKey: ILOWUFANBJIDAV-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC#N
InChIKey: UXZGGUFCNYTORD-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CCOC1=CC(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: CGVKSBWVLPRDJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 2.03, HBA 9, HBD 1, PSA 108.87, QED 0.5
Compound (SMILES): CN1CCN(N(C)c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: MMUIAKYOGHHOQR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 495.65, ALogP 2.48, HBA 8, HBD 2, PSA 104.6, QED 0.57
Compound (SMILES): CC(C)N(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: KAHVCOQMJMDMDN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.72, ALogP 4.19, HBA 7, HBD 2, PSA 101.36, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1
InChIKey: IVUBNTNWKIPCPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.37, ALogP 3.42, HBA 5, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: NZXXENIHXAGUDV-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIKey: HFIXINSRDQMCHS-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.31, ALogP 2.46, HBA 4, HBD 2, PSA 91.22, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N
InChIKey: DFNBKHLKNBACHM-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.41, ALogP 2.49, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)=CC1=O
InChIKey: XMTZJEZOKDYHFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 3020.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.48, ALogP 2.34, HBA 9, HBD 1, PSA 102.88, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: LWYIOXZZSCDKMR-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PDUKBZKBRGAZFC-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 287.38, ALogP 1.27, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: KXUSXCUMFSXFIW-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.34, ALogP 1.71, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIKey: YXVFWKGVALYAGR-VIFPVBQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 253.3, ALogP 1.03, HBA 4, HBD 1, PSA 82.43, QED 0.74
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(Br)c2)CCCCC1
InChIKey: CYZWWELYRDUUFA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.24, ALogP 2.52, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: DBZCTQQEPKPNTO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 362.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: BSDZXTVQJICEPK-NRFANRHFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.59, ALogP 3.57, HBA 7, HBD 0, PSA 110.29, QED 0.25
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: IEGXKLYPPWABDL-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.62, ALogP 3.98, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from recombinant muscarinic M2 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: QCKJEQIYOITZDI-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)cc2)CCCCC1
InChIKey: GCABKUPEEBXDGG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.36, ALogP 1.34, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: DLEAZHSZUBHYLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MSJFYYXGZZIVOJ-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YDTJDBMJRVDMKU-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: FNURIBXCMKMVRL-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: GCQVILHNVZSRTL-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: LPQXQLRRATZAID-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.55, ALogP 3.27, HBA 6, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: HISKJZZJMYSEGO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.53, ALogP 5.57, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisol to [3H]-cortisone by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.51, ALogP 6.67, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): COc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1
InChIKey: VFBXMTYMQDPWHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COC(=O)C12CCC(c3nnc4n3CCCCCC4)(CC1)CC2
InChIKey: IZAFVIFMEVBOTI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibitory activity against mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 317.43, ALogP 3.16, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: JDHIDTYIXYVCAE-JSGCOSHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: IJMMXTFONLLCMY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(C)c1
InChIKey: OYHGPJOLAUFAHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): COc1ccccc1COc1ccccc1OCCNCCOc1c(OC)cccc1OC
InChIKey: KBOJVHFVCIFMSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COc1cccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)c1
InChIKey: UKNCZUARTFPATM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.54, ALogP 4.34, HBA 7, HBD 1, PSA 67.41, QED 0.36
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1C
InChIKey: BGFYEOBLDYCILL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from cloned human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: ZJPAUGHACIPCFI-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.65, ALogP 4.37, HBA 6, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIKey: VLRVNSBIFSUWHS-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.44, ALogP 3.32, HBA 4, HBD 2, PSA 91.22, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Binding affinity to human EAAT3 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(C)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: RRUCUUPGLZWNQN-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 203.24, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.58