lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)cc1
InChIKey: GVPZOBTYTLRDGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIKey: FMWVCTJKLAVRPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.58, ALogP 5.41, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): NCCc1c2c(cc3c1OCC3)OCC2
InChIKey: TUZLDMANNCPSHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat hippocampal 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 205.26, ALogP 1.06, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)NC(=O)CCCCCCCCCCCCC
InChIKey: NYXBLMUEANZOES-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by Deoxycholate-phospholipid mixed micelle assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 663.92, ALogP 9.32, HBA 7, HBD 3, PSA 131.39, QED 0.03
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1
InChIKey: SRQIEPXVDNZHRF-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 659.85, ALogP 4.19, HBA 8, HBD 6, PSA 169.33, QED 0.11
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: ZFMHRSPRNFLMPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 4.68, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)O)c5ccccc54)cc3)CC2)ccc1O
InChIKey: QUXVAAUXWISJKB-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.78, ALogP 3.06, HBA 9, HBD 5, PSA 178.27, QED 0.14
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UHAJNGSVLLEFEA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 571.77, ALogP 5.89, HBA 4, HBD 2, PSA 84.99, QED 0.39
Compound (SMILES): O=C(NCCCc1cccs1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: KSQKGGSXLVVQJS-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 602.78, ALogP 3.64, HBA 8, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): O=C(NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O)Oc1ccccc1
InChIKey: QHENMYGBEUOJGF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.69, ALogP 6.07, HBA 4, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): Cc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1
InChIKey: NBOVNLFVOZSRGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): Cc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIKey: HKTRJIILONQAFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.48, ALogP 3.71, HBA 7, HBD 3, PSA 82.54, QED 0.5
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CCC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: HUUHWIKDYLSDJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.42, ALogP 4.88, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: KGQWKZWULKLXAQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.58, ALogP 5.19, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: LNBPRSYIRUMTPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 470.66, ALogP 6.32, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): COC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: MCWPKJKVTLRKRK-YUMQZZPRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity against recombinant murine Inducible nitric oxide synthase.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 333.35, ALogP -2.8, HBA 8, HBD 5, PSA 200.99, QED 0.07
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIKey: HNSLZGRIZCCKHZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: UWLIBOKLGCNWFW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.6, ALogP 5.29, HBA 5, HBD 2, PSA 56.17, QED 0.53
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: FOFLPJDCDGPJMV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.65, ALogP 4.71, HBA 4, HBD 2, PSA 84.99, QED 0.5
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-HLTSFMKQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): C#CCN(c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl
InChIKey: VWDQVVDIPMQNAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.4, ALogP 4.6, HBA 7, HBD 2, PSA 73.75, QED 0.41
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: VFTGSSVGPZVFJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC(c1ccc2c(c1)Cc1ccccc1-2)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: QPOLDKMLCWYJNP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.55, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCO)CC(C)C
InChIKey: BKGBBIAHTLSMHL-HSZRJFAPSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by Deoxycholate-phospholipid mixed micelle assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.64, ALogP 6.12, HBA 5, HBD 3, PSA 105.09, QED 0.12
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: COAUZXWBCIRBQG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.58, ALogP 4.9, HBA 5, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCC(C)C)c2ccccc21
InChIKey: PKSKNVRBWJYWEO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.58, ALogP 4.65, HBA 3, HBD 2, PSA 81.75, QED 0.57
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1
InChIKey: CRSRQGVEEUYTNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.94, ALogP 4.23, HBA 7, HBD 3, PSA 82.54, QED 0.47
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: YZDFADGMVOSVIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat hippocampal 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.15, ALogP 1.82, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: NMHFHILPYLHYNH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 575.15, ALogP 6.76, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: LQOMWRYSGRSWRX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 540.71, ALogP 6.11, HBA 3, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)c(CO)coc3c2)CC1
InChIKey: VPUQMKNAUIAUNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.48, ALogP 3.79, HBA 6, HBD 1, PSA 79.98, QED 0.43
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: XOZQJBAUFVCEOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.39, ALogP 4.49, HBA 8, HBD 2, PSA 97.54, QED 0.4
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JYYLGTPFJYJTSA-RBMDBAKPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.43, ALogP 3.18, HBA 5, HBD 3, PSA 99.88, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: OFGIVLPLQBBJEK-QUARPLMYSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) was determined
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.29, ALogP -0.43, HBA 5, HBD 2, PSA 112.59, QED 0.73
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: OFGIVLPLQBBJEK-NZFPMDFQSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) was determined
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 305.29, ALogP -0.43, HBA 5, HBD 2, PSA 112.59, QED 0.73
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DKSQEJYZOQNOID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 3687 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C(F)(F)F)ccc3F)n2)cc1
InChIKey: QYNHHEWCMHMCIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.45, ALogP 4.42, HBA 7, HBD 3, PSA 82.54, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(N(CCCC(F)(F)F)c3ccccc3)n2)cc1
InChIKey: OHDQHRAKDCCIMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.44, ALogP 5.76, HBA 7, HBD 2, PSA 73.75, QED 0.29
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: YCVPRTHEGLPYPB-VOTSOKGWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 212.25, ALogP 3.27, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: LRBZQKOFLDXLHL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.65, ALogP 5.26, HBA 5, HBD 1, PSA 39.18, QED 0.51
Compound (SMILES): CC(CC1CCCC1)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(C(C)CC2CCCC2)c2ccccc21
InChIKey: BFTFDRAHMJBMSG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.71, ALogP 6.49, HBA 3, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])[C@@H](CCN)C(N)=O
InChIKey: HCPHDLFJNOIJEE-YUMQZZPRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity against recombinant bovine Endothelial nitric oxide synthase.
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 332.37, ALogP -3.15, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1
InChIKey: GFOZGTWUCAGSEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.53, ALogP 4.88, HBA 7, HBD 1, PSA 90.05, QED 0.38
Compound (SMILES): CCN(CC)c1nc(N)nc2ncc(-c3ccc(OC)cc3)nc12
InChIKey: OTTKVYUOUDNDBX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Sus scrofa
UniProt: Q28969
Assay: Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.39, ALogP 2.52, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: QAKKTLZWZARYJA-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 604.68, ALogP 3.42, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: FZFDZCOFXXVCFT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: IOFOGLZEKKPQKF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: NOEDKQODZYGAAO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: BHZXRWNFNZHPOG-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 697.78, ALogP 2.79, HBA 9, HBD 6, PSA 186.4, QED 0.14
Compound (SMILES): CCN1c2ncc(COc3ccc4[nH]ccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VLBKMGQYEGOGLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.9, ALogP 4.94, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN(C)C)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: LYVGWVHFXOYMDJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.59, ALogP 3.58, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XAOCHCDXSANPFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.9, ALogP 4.94, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): CCN1c2ncc(COc3cccc(OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HCXYAWFMXOIQEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.89, ALogP 4.47, HBA 6, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): CC(CC(N)CS)C(=O)O
InChIKey: IKZNLXWHQKRPMU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 163.24, ALogP 0.35, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): CCN1c2ncc(/C=C/c3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: XIIIMVPYQFDGBH-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 3.79, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(/C=C\c3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: AJCZKSKCXVCTMF-QXMHVHEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.43, ALogP 4.4, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): CCN1c2ncc(CCCc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: WGAFGKJZQIVWFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 372.47, ALogP 4.4, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): Cc1ccc2ccccc2c1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PKCZPKXBVIXOLU-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.49, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IPNPHTJFPPPVQA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.18, QED 0.34
Compound (SMILES): CCN1c2ncc(-c3cccc(OC)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: MSSQVKILWUWHOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: SDPZKVFCJYXZLE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.64, ALogP 3.27, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: WQLMTEDWPLOZEM-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.5, ALogP 3.65, HBA 5, HBD 5, PSA 146.88, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1c(Cl)cc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NCLFPGSWIDLTSV-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 483.35, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QLHHECDAKBHQND-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.9, ALogP 2.15, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12
InChIKey: XXQCRRRNRLLOKC-UYHNVOLQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.48, ALogP 1.51, HBA 7, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: DZVZIRACKZBQCA-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.63, ALogP 4.94, HBA 4, HBD 3, PSA 60.52, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZHVWWEYETMPAMX-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity at Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCC(=O)c1cc2ccc(C(=N)N)cc2[nH]1
InChIKey: MUIPXQPVWYRDNF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 215.26, ALogP 2.04, HBA 2, HBD 3, PSA 82.73, QED 0.42
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIKey: GFOJCADGVHYVJC-NVXWUHKLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 by using [3H]SCH-23390 as radioligand
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 281.36, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: ZBLLEFQVHGEIDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.6, ALogP 4.11, HBA 4, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
InChIKey: XRBNRPQFWXMTTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.4, ALogP 3.75, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: GPYMFXQBCZGSRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.44, ALogP 4.01, HBA 4, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CCN1c2ncc(Cc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: VSEYNHJGEGEYBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.42, ALogP 3.82, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: BVRKNAFHDTVNOI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NERMQYMDDXNPRD-GVLQVIKUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AEXPADQHSRNWGZ-ZLTNKZLJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YMYGKHWZVMKILN-QGGGIAGFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LHQCOKQWWLEOQS-ZRENRBBTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: HRVAWGMMOAKYTG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.55, ALogP 4.43, HBA 5, HBD 5, PSA 146.88, QED 0.13
Compound (SMILES): Cn1ccc2cc(C(=N)N)ccc21
InChIKey: WYRBSQXVDKVTEQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 173.22, ALogP 1.46, HBA 2, HBD 2, PSA 54.8, QED 0.5
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: MGIADQYKMHMDKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 346.47, ALogP 3.6, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: PIEICFYJERYGJK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 4.04, HBA 5, HBD 5, PSA 146.88, QED 0.14
Compound (SMILES): N=C(N)c1ccc2c(C=O)c[nH]c2c1
InChIKey: ARAFMVRTTSKQMV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 187.2, ALogP 1.26, HBA 2, HBD 3, PSA 82.73, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(CC2CCCCC2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KTPKHKSKUKHWCS-KDVKGMEDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.61, ALogP 5.57, HBA 4, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIKey: MEIJADBULOETOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1
InChIKey: WVTQEDQHWYJROA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NC(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: AQFUFQRJIQZXNM-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.64, ALogP 4.44, HBA 5, HBD 4, PSA 116.09, QED 0.35
Compound (SMILES): CCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: VZTHIVFIPCEWJI-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 269.31, ALogP 2.75, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): NCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: BRHVTNIXPRLEBL-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.27, ALogP 1.26, HBA 6, HBD 4, PSA 112.74, QED 0.56
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: AANGHTIVIZOGHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): NC(CS)CCCCC(=O)O
InChIKey: BNHMPHAWYKRSIF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 177.27, ALogP 0.89, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)c(Cl)c1
InChIKey: NIECXAJNKYWDMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 325.8, ALogP 2.91, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CN(C)CCCN1CCC2(CCC(C(C)(C)C)CC2)CC1
InChIKey: LZRGRPBCRMPSBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.53, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCC(C)(C)OC(=O)C(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: WSBXQBZKJSOTQK-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.63, ALogP 4.66, HBA 6, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCCC2)n(CCC)c1=O
InChIKey: HBMUACFYFTVHNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 319.41, ALogP 2.08, HBA 7, HBD 0, PSA 74.71, QED 0.85
Compound (SMILES): Cc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1
InChIKey: RDLYLDRPPNVESE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CCN1c2ncc(CCC(=O)OC)cc2C(=O)N(C)c2cccnc21
InChIKey: SDDYKNWIADDTLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.38, ALogP 2.33, HBA 6, HBD 0, PSA 75.63, QED 0.8
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1
InChIKey: PROZWKOUXGGBFS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CCN1c2ncc(CCC(N)=O)cc2C(=O)N(C)c2cccnc21
InChIKey: NRNIFZBRIWLZHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.37, ALogP 1.64, HBA 5, HBD 1, PSA 92.42, QED 0.92
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: IFUDRLSXETXJHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCc3ccccc32)CC1
InChIKey: VCXYFBSSIJRBFS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 346.47, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CVKUHCDBBJWDLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.9, ALogP 3.16, HBA 6, HBD 1, PSA 105.31, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: XMGJEASDMJAFLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 661.6, ALogP 8.17, HBA 6, HBD 1, PSA 105.76, QED 0.16
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIKey: HZHNVQAONNDZTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 666.44, ALogP 8.31, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CCCC(F)(F)F)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: HQGMRHNRHQZULO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 558.43, ALogP 6.31, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: QTWWPQCPRVZKCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.48, ALogP 6.17, HBA 7, HBD 2, PSA 73.75, QED 0.24
Compound (SMILES): CCN1c2ncc(CCC#N)cc2C(=O)N(C)c2cccnc21
InChIKey: VBJZVMYVUMEGLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 307.36, ALogP 2.68, HBA 5, HBD 0, PSA 73.12, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAWFAGGDPUZLKP-ZRENRBBTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RVUPUUXSFOLOAS-QHEXFSSWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: QAWBKQCFIWTTBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JDGCYXDEIIJQIN-QPKCZYJBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.4, ALogP 0.35, HBA 6, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IWWIJQJCVRAIBL-OVVLQAJVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.66, ALogP 4.99, HBA 6, HBD 1, PSA 77.1, QED 0.41