lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BGBFZLZJWJZOCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.45, ALogP 0.89, HBA 6, HBD 2, PSA 94.8, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCO)CC2)c2ccccc21
InChIKey: ZQTDYGUPNWJKJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.44, ALogP 0.92, HBA 6, HBD 2, PSA 89.01, QED 0.82
Compound (SMILES): CS(N)(=O)=O
InChIKey: HNQIVZYLYMDVSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 95.12, ALogP -1.1, HBA 2, HBD 1, PSA 60.16, QED 0.42
Compound (SMILES): ON=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: BRWNRKJLORSIMY-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for its inhibition constant against HIV-1 protease (HIV PR)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 521.66, ALogP 4.69, HBA 4, HBD 3, PSA 79.53, QED 0.23
Compound (SMILES): COc1cc(Nc2nc(NCCC(=O)O)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: HSTLHBRASAJDIA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.44, ALogP 3.83, HBA 9, HBD 3, PSA 135.29, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-WXFUMESZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-VXNXHJTFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)ccc1-c1cnco1
InChIKey: AOSJCKDUQGUNSO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.49, ALogP 3.22, HBA 9, HBD 1, PSA 109.51, QED 0.42
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2cccc(C)c2)n1
InChIKey: UCFZGWIWXKJBEY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.43, ALogP 4.3, HBA 8, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2C)n1
InChIKey: RLPAQDZBCCRCRR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.43, ALogP 4.3, HBA 8, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): O=C(O)C(CC1CNC1)c1c[nH]cn1
InChIKey: QOPLLDRZVJKFKZ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 195.22, ALogP 0.19, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=S)Nc3ccccc3)CC2)c2ccccc21
InChIKey: HYJMOLTXBOXNCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.57, ALogP 3.33, HBA 5, HBD 2, PSA 80.81, QED 0.57
Compound (SMILES): CC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VQDPSXHKOQSFTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.49, ALogP 1.07, HBA 6, HBD 2, PSA 97.88, QED 0.75
Compound (SMILES): Oc1nnc(Cc2ccc(-c3ccccc3Cl)o2)c2ccccc12
InChIKey: BGGXKJVLSGUKJU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.78, ALogP 4.84, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): CCCCNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIKey: HBPMXCDREHTURR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.54, ALogP 5.4, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): COc1cc(Nc2nc(NCCc3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: NZZWMRLYJJBZPB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 5.6, HBA 8, HBD 2, PSA 97.99, QED 0.29
Compound (SMILES): Nc1ncnc2nc(-c3ccc([N+](=O)[O-])cc3)cnc12
InChIKey: KRDOXRYPFLGVHA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 268.24, ALogP 1.58, HBA 7, HBD 1, PSA 120.72, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)c1
InChIKey: YQRGMPPHNXHQSV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.45, ALogP 3.79, HBA 7, HBD 1, PSA 94.23, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)c(O)c2C(C#CC2CC2)(C(F)(F)F)N1
InChIKey: XZORXPGCOYIQFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 330.69, ALogP 3.35, HBA 2, HBD 3, PSA 61.36, QED 0.64
Compound (SMILES): COc1cc(Nc2nc(OCc3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: ZXYOLSHRFNIZNS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.49, ALogP 5.52, HBA 8, HBD 1, PSA 95.19, QED 0.33
Compound (SMILES): COc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: ASMVNNCXXGYFBC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.39, ALogP 3.95, HBA 8, HBD 1, PSA 95.19, QED 0.54
Compound (SMILES): CCCCCCCCS(=O)(=O)C(Cl)S(N)(=O)=O
InChIKey: OENUGDOGHMTYAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.85, ALogP 1.57, HBA 4, HBD 1, PSA 94.3, QED 0.52
Compound (SMILES): CCCCCCCCS(=O)(=O)C(F)S(N)(=O)=O
InChIKey: FGFSRMHRLWPFLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 289.39, ALogP 1.3, HBA 4, HBD 1, PSA 94.3, QED 0.65
Compound (SMILES): CC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: FTSYUMRTYVZTSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 493.57, ALogP 0.57, HBA 7, HBD 3, PSA 126.98, QED 0.49
Compound (SMILES): NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: AINOAUBSOCDMCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 465.56, ALogP 0.78, HBA 7, HBD 3, PSA 123.9, QED 0.53
Compound (SMILES): O=C(O)C(Cc1ccc2nccn2c1)c1c[nH]cn1
InChIKey: LRSURPFUBNBRFH-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.27, ALogP 1.47, HBA 4, HBD 2, PSA 83.28, QED 0.74
Compound (SMILES): CC(C)(C)CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1
InChIKey: LDXGTVIJFDTJIE-RFHHWMCGSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 307.44, ALogP 3.01, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): CCn1cnc(C(C[C@H]2CC[C@H](N)C2)C(=O)O)c1
InChIKey: VMERNPBLGUMYOA-QRHSGQBVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 251.33, ALogP 1.59, HBA 4, HBD 2, PSA 81.14, QED 0.83
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccccc1
InChIKey: SZRHFBSJKYTCPW-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.32, ALogP 2.92, HBA 5, HBD 2, PSA 96.36, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSc1ccccc1
InChIKey: HQXFKEJQGYJPLP-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 423.29, ALogP 2.78, HBA 5, HBD 2, PSA 96.36, QED 0.63
Compound (SMILES): Cc1cc(N)ncc1CC(C(=O)O)c1c[nH]cn1
InChIKey: KALXZOHMRQIEQG-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 246.27, ALogP 1.11, HBA 4, HBD 3, PSA 104.89, QED 0.75
Compound (SMILES): CC(C)=CCN1CCn2c(=O)[nH]c3ccc(Cl)c(c32)C1C
InChIKey: ZFXNHNQNBOUIHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 305.81, ALogP 3.33, HBA 3, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3)c3c(N)ncnc3n2)cc1
InChIKey: VQHJJHAACJKZCA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1
InChIKey: WUECXCBONAGRSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 2.57, HBA 5, HBD 1, PSA 74.24, QED 0.77
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(C2CC2)O3)N1
InChIKey: VQRZOKXWAYLSOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.69, ALogP 3.92, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C(C(F)(F)F)(C=C(c2cccnc2)O3)N1
InChIKey: YNCIOAYRAVKSRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.71, ALogP 4.06, HBA 3, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): CCCCCCCCS(=O)(=O)C(Cl)(Cl)S(N)(=O)=O
InChIKey: MSEDXJWDYOYTDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.29, ALogP 2.14, HBA 4, HBD 1, PSA 94.3, QED 0.51
Compound (SMILES): COc1c(Cl)ccc2c1C(C#Cc1cccnc1)(C(F)(F)F)NC(=O)N2
InChIKey: XTIAUMZEWTUMKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.74, ALogP 3.69, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): CCc1nccc2c1[nH]c1ccccc12
InChIKey: YTQRHYCHEIXUIU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 196.25, ALogP 3.28, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: UUUTYZGDRKVSOB-FTJBHMTQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 603.79, ALogP 5.24, HBA 7, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: XRJLXINAIPDKGN-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.65, ALogP 3.11, HBA 7, HBD 2, PSA 133.74, QED 0.35
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RJGGRENGKYTGDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.51, ALogP 3.13, HBA 5, HBD 1, PSA 68.78, QED 0.69
Compound (SMILES): CCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: CBPCSPAXUJCCML-YVLHZVERSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 542.02, ALogP 3.57, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): C#CCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: OYVWSEIGFJSMAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.43, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.82
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: WXPFXWDGDBXSEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 524.58, ALogP 2.62, HBA 7, HBD 1, PSA 106.16, QED 0.49
Compound (SMILES): CC(C)=CCN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)C1
InChIKey: WWDDVHKGODLBDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.85, ALogP 4.13, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): Cc1cc(CC(C(=O)O)c2c[nH]cn2)cnc1N
InChIKey: XKXDTPUXXDHNME-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 246.27, ALogP 1.11, HBA 4, HBD 3, PSA 104.89, QED 0.75
Compound (SMILES): Nc1ncc(CC(C(=O)O)c2c[nH]cn2)cc1Cl
InChIKey: MJTFFPFQFJNAGQ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.69, ALogP 1.45, HBA 4, HBD 3, PSA 104.89, QED 0.78
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](N)CCCCN)cc3)[nH]c2n(CCC)c1=O
InChIKey: AFUKOGGTPWMWJR-FQEVSTJZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 556.67, ALogP 0.44, HBA 10, HBD 5, PSA 192.15, QED 0.16
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): CCN(CC)CCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WKLJQNIJCVEGNC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.78, ALogP 5.39, HBA 6, HBD 1, PSA 72.02, QED 0.3
Compound (SMILES): CC(=O)NCCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: ALDDQQRZFYRISL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 534.71, ALogP 4.19, HBA 6, HBD 2, PSA 97.88, QED 0.37
Compound (SMILES): O=C1Nc2ccc(Cl)c(O)c2C(C#Cc2ccccc2)(C(F)(F)F)N1
InChIKey: DQXSYOAXKHONNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 366.73, ALogP 3.99, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): Nc1ncc(CC(C(=O)O)c2c[nH]cn2)cc1F
InChIKey: SMMKWWBBCKGWEQ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 250.23, ALogP 0.94, HBA 4, HBD 3, PSA 104.89, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: SJSOXATXXWUAEH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.6, ALogP 2.33, HBA 7, HBD 2, PSA 133.74, QED 0.42
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: BVHKIDFKISASAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.61, ALogP 3.01, HBA 7, HBD 1, PSA 106.16, QED 0.36
Compound (SMILES): CC1CN(CC2CC2)Cc2cc(Cl)cc3[nH]c(=S)n1c23
InChIKey: IHSAXGWUBJTHME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.85, ALogP 4.14, HBA 3, HBD 1, PSA 23.96, QED 0.84
Compound (SMILES): Nc1ncc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: NJGUDXAPBJKTEW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 117.78, QED 0.69
Compound (SMILES): COc1ccc(-c2cccc(-c3ccc(OC)cc3)c2)cc1
InChIKey: CNIVKSMELXXQAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 5.04, HBA 2, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)cc3)cnc12
InChIKey: WZEORQJKFFGZDN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: XOYZJGXIHGTIRU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 1.68, HBA 6, HBD 1, PSA 86.81, QED 0.75
Compound (SMILES): CC(=O)NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: ABZHOKIUWQKMER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M1 of transfected A9L cells.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.68, ALogP 3.8, HBA 6, HBD 2, PSA 97.88, QED 0.41
Compound (SMILES): COc1c(Cl)ccc2c1C(C#Cc1ccccc1)(C(F)(F)F)NC(=O)N2
InChIKey: OOQIVWSTKTZGSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcriptase
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.75, ALogP 4.29, HBA 2, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(Cc4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: HTWLSEXOVXEWKJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 525.69, ALogP 5.05, HBA 5, HBD 0, PSA 45.25, QED 0.45
Compound (SMILES): C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C(C)C1
InChIKey: IHQQZXISEYPLLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.85, ALogP 4.3, HBA 3, HBD 1, PSA 23.96, QED 0.66
Compound (SMILES): C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)C(C)C1
InChIKey: CDEPZSKTKQYQEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 257.34, ALogP 2.28, HBA 3, HBD 1, PSA 41.03, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
InChIKey: WFNIZDKNVCUMCQ-HSJPWVCISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 556.77, ALogP 4.4, HBA 6, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: IFHWJTOFROTZBD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): Cc1nc(N)ccc1CC(C(=O)O)c1c[nH]cn1
InChIKey: XGTNBKDLXCKTDY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 246.27, ALogP 1.11, HBA 4, HBD 3, PSA 104.89, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HGWPPPNZQIZVHJ-YFJNJSKQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 568.63, ALogP -0.2, HBA 6, HBD 6, PSA 189.8, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: DAFCCKSWJXSKCS-HOIWYFOJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.74, ALogP 1.17, HBA 6, HBD 5, PSA 181.01, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: WLAXVYYFPIRCJC-FKEPZKGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 636.86, ALogP 4.18, HBA 6, HBD 4, PSA 141.25, QED 0.19
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIKey: VPADZEAGMFRILI-ZNMIVQPWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3(C)CC3)sc2c1
InChIKey: XINFHJXYTUBKMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.9, ALogP 5.25, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)C)[C@H](C)N(O)C=O
InChIKey: NCKDXXIBASBEEV-MJBXVCDLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.5, ALogP 2.12, HBA 6, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: UWHDYIJAXRNLQS-XQLPTFJDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)c2ccccc2)c(F)c1
InChIKey: UZNRSWPRFLZKFP-PYGAOQJHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.61, ALogP 3.58, HBA 5, HBD 4, PSA 136.04, QED 0.23
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cccc3nc(NC(=O)OC(C)(C)C)sc23)c(C)c1
InChIKey: BUYFHHDZWQVQED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 411.53, ALogP 5.82, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC2=NC3CCc4cc(Cl)ccc4C3C2)CC1)c1ccccc1
InChIKey: SBWHRYGCOLHDTI-YPBCEPMSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.08, ALogP 4.92, HBA 4, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: WEQCLTHHZZNFDV-ZNMIVQPWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2n(C)c1=O
InChIKey: LRJOJEXAXGXRBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.26, ALogP 0.44, HBA 9, HBD 1, PSA 158.96, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCCCc1ccccc1
InChIKey: CKYVPHALQOCQFT-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 447.33, ALogP 3.79, HBA 4, HBD 2, PSA 96.36, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: MEXZQMUWOXIPKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 565.68, ALogP 2.35, HBA 8, HBD 3, PSA 136.21, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: KKXXFAOJNXXFIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 551.65, ALogP 1.96, HBA 8, HBD 3, PSA 136.21, QED 0.45
Compound (SMILES): CCCCCCCCS(=O)(=O)CS(N)(=O)=O
InChIKey: WMPBJNOZUYAWBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 271.4, ALogP 1.01, HBA 4, HBD 1, PSA 94.3, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)Oc1ccccc1
InChIKey: PZLXIYPNCYUOHN-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.44, ALogP 0.7, HBA 7, HBD 3, PSA 151.76, QED 0.39
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CNCc1c(F)cccc1F
InChIKey: GGULFOKMDYFZLP-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.49, ALogP 0.73, HBA 7, HBD 4, PSA 154.56, QED 0.34
Compound (SMILES): CC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: LTTBYTFVGSSGEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 507.6, ALogP 0.96, HBA 7, HBD 3, PSA 126.98, QED 0.43
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)CC3CC3)sc2c1
InChIKey: XWRIFMQHUZOFGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 399.9, ALogP 5.25, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1
InChIKey: NVXBXEICHMKNPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.97, ALogP 6.25, HBA 4, HBD 2, PSA 71.09, QED 0.37
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)c2ccccc2)c(F)c1
InChIKey: UZNRSWPRFLZKFP-NABNVEFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.61, ALogP 3.58, HBA 5, HBD 4, PSA 136.04, QED 0.23
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1
InChIKey: NJHVQEJXKUFUMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of mouse p56 Lck tyrosine kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 275.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GVCHCLIZELWQCL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CCc1ccccc1
InChIKey: JIDSTTNPFKBEDP-CONSDPRKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 571.76, ALogP 5.44, HBA 5, HBD 2, PSA 87.74, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(Cl)cc1
InChIKey: LRODZLSUDNSCCO-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 592.18, ALogP 6.05, HBA 5, HBD 2, PSA 87.74, QED 0.2
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
InChIKey: CVMOEYXHQALNTG-SOLBZPMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: PCTHAMJNXGMNMV-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.58, ALogP 2.08, HBA 7, HBD 2, PSA 133.74, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)COC(=O)c1cccc2ccccc12
InChIKey: LWPFULBNAJIXGF-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.54, ALogP 1.67, HBA 8, HBD 3, PSA 168.83, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: XWOGNJMNMNHLLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 536.68, ALogP 4.01, HBA 7, HBD 2, PSA 107.11, QED 0.47
Compound (SMILES): CC(C)[C@@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: RQDDVCOFXCENQD-CSILHSIFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 595.59, ALogP 2.86, HBA 5, HBD 4, PSA 136.04, QED 0.28
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](O)C2CCCC2)c(F)c1
InChIKey: ASTRIAJTPSIVRW-AESDOZTDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 621.63, ALogP 3.4, HBA 5, HBD 4, PSA 136.04, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: ZVSVUBPVSZEOSK-CSILHSIFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 609.62, ALogP 3.25, HBA 5, HBD 4, PSA 136.04, QED 0.29
Compound (SMILES): CC(C)CC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: MBMOWJJGSNXFQB-YGOYIFOWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 579.59, ALogP 3.89, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CC1CCCCC1
InChIKey: NVEXGIMBAFMDOW-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 563.78, ALogP 5.77, HBA 5, HBD 2, PSA 87.74, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccccc1Cl
InChIKey: FHIKEQNYVZSIEI-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 592.18, ALogP 6.05, HBA 5, HBD 2, PSA 87.74, QED 0.2
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CSCc1ccc(F)cc1
InChIKey: RWZIVCCQYZIEHZ-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.55, ALogP 1.74, HBA 7, HBD 3, PSA 142.53, QED 0.4
Compound (SMILES): CC(C)CCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: UFHFBHSKTSVCMN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C
InChIKey: CUVMSZZAXXBEMN-FKEPZKGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 612.88, ALogP 5.26, HBA 5, HBD 3, PSA 112.57, QED 0.24
Compound (SMILES): O=C(NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1)C(Cc1ccccc1)Cc1ccccc1
InChIKey: MSXWYJRSWIKQOX-KSXVSBSBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 676.92, ALogP 5.1, HBA 6, HBD 4, PSA 141.25, QED 0.17
Compound (SMILES): O=C(NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1)C(Cc1ccccc1)Cc1ccccc1
InChIKey: IFCFNTZOGXOQEH-KSXVSBSBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 644.93, ALogP 6.42, HBA 5, HBD 4, PSA 107.11, QED 0.14
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: LSMVVLORUAYUFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.4, ALogP 6.27, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CC(=O)c1cccc(O)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: RCTAXOKPKVKECI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 427.48, ALogP 4.8, HBA 7, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Cc1cc(CC(C(=O)O)c2cn(CCCC(C)C)cn2)cnc1N
InChIKey: SCNVVBWMMXFKQU-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.43, ALogP 3.02, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: HEPQIDBMXXAHTJ-LQJZCPKCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 613.84, ALogP 6.69, HBA 5, HBD 2, PSA 87.74, QED 0.18