lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2cccc3ccccc23)C1
InChIKey: LARCKFZPEUKPOS-IRLDBZIGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 439.02, ALogP 5.9, HBA 3, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(Cl)c1
InChIKey: UTHFWPXVKNBLGT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIKey: QKPDRLZDNXVLDS-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 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: PCWDXECMTMSSCD-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 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(C(F)(F)S(N)(=O)=O)ccc12
InChIKey: BRYCUJLUILOXAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.26, ALogP 1.44, HBA 4, HBD 1, PSA 90.37, QED 0.85
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-HIFRSBDPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-WBVHZDCISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-CTNGQTDRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: OOTASVYBVWGNJP-KJLUANBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: MDORNLMADCVHFZ-CZPJPAAGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIKey: MDORNLMADCVHFZ-QZKWLWDQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VRHDKJQVCPDYJB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.9, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: MLCJLRMXTIAXRI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.5, ALogP 1.51, HBA 5, HBD 2, PSA 88.47, QED 0.75
Compound (SMILES): CN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: LMNJIWUQNVZFKE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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-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 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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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-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 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-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 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): COC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-GXTWGEPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CNC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B expressed in HepG2 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 504.63, ALogP 3.26, HBA 6, HBD 3, PSA 114.69, QED 0.45
Compound (SMILES): CCCCCCCN(CCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: NBZTUILXYUZCLY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 585.74, ALogP 9.18, HBA 4, HBD 2, PSA 70.15, QED 0.13
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.95, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: AHYXGZDCECWMIM-IZZDOVSWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.54, ALogP 4.22, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1
InChIKey: RUMAWEVINCSBHA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from cloned human ADRA1D expressed in CHO cells
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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), Mus musculus
UniProt: P51675
Assay: Antagonistic activity at mouse CCR1 in CHO-K1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B expressed in HepG2 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-DOTOQJQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-GOEBONIOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: OYYJAIPWPYGTGB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B expressed in HepG2 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B expressed in HepG2 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(C)NC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-WBVHZDCISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC1=C(Cl)C(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: IFOBYXSAANTUKE-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 433.85, ALogP 2.6, HBA 9, HBD 1, PSA 108.87, QED 0.47
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-ZBFHGGJFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-MJGOQNOKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
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: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.36, ALogP 1.47, HBA 5, HBD 3, PSA 111.45, QED 0.71
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1
InChIKey: HVVQPXKGRRNRDX-XLIONFOSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 388.96, ALogP 4.75, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-PKOBYXMFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1
InChIKey: RIWBIUXHGXVNEZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.6, ALogP 3.01, HBA 7, HBD 3, PSA 116.14, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC#N
InChIKey: UADNMMTUONBPLW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: ITHLBMBCVIAAIX-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-PZJWPPBQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-DOTOQJQBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: DJQPLIQJUMFMDU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: VABVKAUGZQTKFS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 447.56, ALogP 0.7, HBA 6, HBD 2, PSA 122.61, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC#N
InChIKey: LBPWPYULLFYAQF-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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-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 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-CTNGQTDRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity at delta opioid receptor in mouse vas deferens
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): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WVYRVUOIHZEQJK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.48, ALogP 1.07, HBA 7, HBD 5, PSA 124.4, QED 0.39
Compound (SMILES): Cn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIKey: WCDHDALKRYVAPN-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.51, ALogP 1.08, HBA 8, HBD 4, PSA 113.54, QED 0.44
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNUXVDBAJYLTKP-ZETCQYMHSA-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 227.26, ALogP 0.54, HBA 4, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-FPOVZHCZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-HIFRSBDPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-HIFRSBDPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE uptake through NET in rat synaptosomes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YAOVCTOYZLWTGL-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PFTNGMXDAPTVQN-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.39, ALogP 1.83, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant GST-tagged SIRT2 by histone deacetylase assay
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
InChIKey: ZBNPMOCJFPOVIC-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 304.35, ALogP 2.16, HBA 4, HBD 2, PSA 94.46, QED 0.66
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: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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-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 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: INDFSDFXZLRPHJ-INIZCTEOSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.35, ALogP 2.29, HBA 4, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: IZKGHSCQVMNFGT-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 = 17000 nM (pChEMBL 4.769999980926514)
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](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIKey: HFIXINSRDQMCHS-QMMMGPOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 10 uM ATP and in presence of 5% mouse plasma
Measurement: IC50 = 129.9 nM (pChEMBL 6.889999866485596)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 269.34, ALogP 1.71, HBA 4, HBD 2, PSA 91.22, QED 0.72