lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIKey: MRVYFOANPDTYBY-CTBIGQHSSA-N
Target: Inositol-trisphosphate 3-kinase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17105
Assay: Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in Escherichia coli
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O
InChIKey: CIPFCGZLFXVXBG-XCMZKKERSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Compound was evaluated for its ability to displace [3H]Ins(1,4,5)P3 from membranes prepared from bovine adrenal corticles
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RURWIJNHQMXJDV-GBKPYZKPSA-N
Target: Inositol-trisphosphate 3-kinase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17105
Assay: Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in Escherichia coli
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-LDAJARFKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: SMJMIHPLRYWRMV-QXDHOACBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 786.96, ALogP 1.18, HBA 8, HBD 7, PSA 224.69, QED 0.14
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: VXIKHSPFWJMZRW-IFZIZQFBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 747.92, ALogP 0.7, HBA 8, HBD 6, PSA 208.9, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@@H](F)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: OKQNZGGOWZVQLN-HMTQQXNWSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: In vitro inhibitory activity against bovine Phosphoinositide specific phospholipase C (PI-PLC)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 813.03, ALogP 8.7, HBA 11, HBD 5, PSA 189.28, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](CCP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@H]1O)OC
InChIKey: QRWNOVRSKZMLCK-DNTGUBLBSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16885
Assay: In vitro inhibitory activity against bovine Phosphoinositide specific phospholipase C (PI-PLC)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.76, ALogP 5.09, HBA 8, HBD 5, PSA 145.91, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-JJOFHSMJSA-N
Target: E-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q00690
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-KXBKCHCASA-N
Target: P-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q01102
Assay: Blocking activity using selectin-IgG chimeras in a Selectin P competitive binding assay.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-XCENQMLDSA-N
Target: E-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q00690
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@@H]1O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FRSLCFUAVZLPDI-OHUCRTFOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 434.57, ALogP 3.56, HBA 6, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@@H](O)c1ccccc1)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: PHXNCOYBROLLOS-YHLAKTARSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 524.7, ALogP 5.55, HBA 6, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: UAZAZQMZBSKATJ-PYDXRERUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.63, ALogP 4.19, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1CO)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: JQAOQCLURTZPSU-AJMHMNBMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The compound was tested in vitro for inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 448.6, ALogP 3.8, HBA 6, HBD 2, PSA 93.06, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XCVUOCMQYKSJJR-IGRGDXOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 595.7, ALogP 1.15, HBA 7, HBD 5, PSA 180.16, QED 0.24
Compound (SMILES): C[C@]12CCC[C@@H](O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UTCSOFZAESZNST-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@]12CCC[C@H](O)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UTCSOFZAESZNST-BMSLSITRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-COPJJLTNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-IYARXBQZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-CDYVLBDQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: VVRPOCPLIUDBSA-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C2CCCCCC2)c1.[Na+]
InChIKey: FBPOXXGRCYVWJQ-URBRKQAFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.48, ALogP 3.71, HBA 4, HBD 3, PSA 86.99, QED 0.61
Compound (SMILES): CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DRUMMLUABVCROD-CTHHTMFSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.22, ALogP 4.92, HBA 4, HBD 3, PSA 82.69, QED 0.44
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-QEAVJYPTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc(C(C)C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
InChIKey: RKOGUYYBVXLLBF-RFPXDPOKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.55, ALogP 5.56, HBA 4, HBD 3, PSA 86.99, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: HJCJROZGITWYJY-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 309.41, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: WDZZOOWETOTPBN-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 257.33, ALogP 1.88, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): C=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: DGCNABOMMDHQQW-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 273.38, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12
InChIKey: XSRSKEDPEQKTOJ-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: YMHAJNFBGPQDLD-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 259.35, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIKey: RVPAPDVKPJPBPS-QUQVWLGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 690.84, ALogP -0.73, HBA 10, HBD 7, PSA 229.49, QED 0.1
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(OC3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O
InChIKey: AMOGMTLMADGEOQ-GQXDEQSFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.4, ALogP -2.4, HBA 11, HBD 4, PSA 169.05, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: HEZIQDLPGIHFDN-CSTIFMARSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 2906.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: KRQONCIVYDQIBQ-MZEVGAHSSA-N
Target: Atrial natriuretic peptide receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: P46197
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on bovine adrenal zona glomerulosa cell membranes (Atrionatriuretic peptide receptor B)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2375.69
Compound (SMILES): CCC(C)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: OKOKBYYKKPVXFH-UCQOJCJXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.6, ALogP 4.98, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(C)=CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: IPTAYEGJXGBMNA-LZCJYPHUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.53, ALogP 4.12, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIKey: JXVOMXGNOYNHJJ-APNTWBJLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 482.66, ALogP 5.37, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)Oc2ccccc2)C1
InChIKey: VQBJRQBKKILJEP-FMKHWHECSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.54, ALogP 4.82, HBA 6, HBD 1, PSA 82.06, QED 0.52
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)c2ccc(F)cc2)C1
InChIKey: STTLOPOWBJDUQC-VSJQSOEXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.53, ALogP 4.6, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CC(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: ACBUMLHZTSHRKJ-LZCJYPHUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)C(C)(C)C)C1
InChIKey: VOBAOLPIGHOVNW-DRHLORRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.71
Compound (SMILES): CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: PCZOHLXUXFIOCF-UZCYUVOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CC(CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21)C(F)(F)F
InChIKey: DDZBRJBYGLTADL-VXFLBBOOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458.52, ALogP 4.74, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)C2CC2)C1
InChIKey: DHTCRYGDMZYDPH-XYPJDGBESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.5, ALogP 3.56, HBA 5, HBD 1, PSA 72.83, QED 0.73
Compound (SMILES): C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: BNRLDMPZMGTURX-LZCJYPHUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.53, ALogP 4.12, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): CCCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: KLHKBEUARNHSAF-JXKGLIOISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.66, ALogP 5.76, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: YNAMVFSBFMILIU-RRGHRAMSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.63, ALogP 5.37, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: ASSFTGNZZQBCNK-POCYMBGTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.47, ALogP 3.17, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: DFJYFYDMJKZJIN-LZCJYPHUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 404.55, ALogP 4.34, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: PJPGFHPNQKOIFU-WKXSIQITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 474.68, ALogP 6.29, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): CC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: KJXWSYMXRPCCCZ-DRHLORRRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, purified rat liver HMG-CoA reductase.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.52, ALogP 3.81, HBA 5, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: AHYHTSYNOHNUSH-GBBGEASQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChIKey: SHCBCKBYTHZQGZ-CXZUFSPBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration was measured towards partially purified FPTase enzyme from rat brain using a scintillation proximity assay method in vitro
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.74, ALogP 5.47, HBA 4, HBD 4, PSA 80.92, QED 0.41
Compound (SMILES): CCCC[C@@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZSNFEMNRWFDMNU-SRQGCSHVSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FHTGZEVOZWRYEL-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 433.46, ALogP 2.53, HBA 8, HBD 1, PSA 135.13, QED 0.57
Compound (SMILES): CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WPAJQJODTKDYCN-VDILRCTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 446.54, ALogP 4.25, HBA 7, HBD 0, PSA 92.04, QED 0.48
Compound (SMILES): CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZVDXMVLKAYBGOS-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.48, ALogP 2.79, HBA 8, HBD 1, PSA 121.14, QED 0.55
Compound (SMILES): C=CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NYBKZWBDPUZZOQ-VZMNHGEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.5, ALogP 3.64, HBA 7, HBD 0, PSA 92.04, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CN(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KPNODYIBPUNIRM-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.54, ALogP 2.54, HBA 9, HBD 0, PSA 112.35, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CNC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FXDUHLZFDZUGKX-GEJGOZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.52, ALogP 2.12, HBA 9, HBD 1, PSA 138.21, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@H](c3ccoc3)C[C@@]12C
InChIKey: QQZAONXNRRTLKS-CVYJLHDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.56, ALogP 4.65, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: AYCYZZNXUWCCBA-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Roche group)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 581.71, ALogP 1.62, HBA 7, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-RWMYVIFDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Roche group)
Measurement: IC50 < 2.7 nM (pChEMBL 8.569000244140625)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSJQRVOGSIPXIA-SKYWUHBASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 803, ALogP 1.45, HBA 8, HBD 7, PSA 224.69, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XKUVIMUEIJTDOA-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.(value reported by Roche group)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.59, ALogP 3.69, HBA 6, HBD 2, PSA 88.1, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XVFXESPOILVUDH-GAUSJABNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 766.89, ALogP 1.08, HBA 10, HBD 6, PSA 235.56, QED 0.11
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)C2=O
InChIKey: JGYALLUJXUYSBB-AIQTWYNVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 844.01, ALogP 0.3, HBA 9, HBD 8, PSA 253.79, QED 0.12
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)C2=O
InChIKey: GDXKASJNOWDISW-JTZJCOQBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of eledoisin binding to NK-2 receptor in rat vas deferens
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 804.97, ALogP -0.19, HBA 9, HBD 7, PSA 238, QED 0.15
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cccc12
InChIKey: YQDDYECBODRLCI-DTDBQYNISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 395.48, ALogP -0.76, HBA 7, HBD 5, PSA 122.13, QED 0.44
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCC(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O)cccc12
InChIKey: BPGCXGNVVKXISM-XUFREYRYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.64, ALogP -0.08, HBA 8, HBD 6, PSA 151.23, QED 0.22
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-VUVLOZEGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: HOUNMJYTCWEHQD-WGQHWTFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using AMMC by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 652.88, ALogP 4.73, HBA 6, HBD 2, PSA 97.21, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UDROVKLKMFNOQL-HILJTLORSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.68, ALogP -3.22, HBA 8, HBD 10, PSA 284.71, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(N)=O.O=C(O)C(F)(F)F
InChIKey: NPUVZKOWYVNCTH-PVKHBFJMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.63, ALogP -2.47, HBA 7, HBD 9, PSA 241.62, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCCC(N)=O.O=C(O)C(F)(F)F
InChIKey: MRLMOVIVGARCLI-ZXIWBMTBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.66, ALogP -2.08, HBA 7, HBD 9, PSA 241.62, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: YTWQSODCRADTMY-SPKBWDRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.7, ALogP -0.01, HBA 6, HBD 8, PSA 198.53, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: PYYUFPZRCPOZAZ-GTLVUJQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 575.75, ALogP 2.26, HBA 7, HBD 6, PSA 171.88, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.Cl
InChIKey: YXVYQRJRCAJVRN-RCWRDMIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.78, ALogP 2.65, HBA 7, HBD 6, PSA 171.88, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: UHNRQZBFZCHMHS-GTLVUJQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.79, ALogP 1.78, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: OGEMGNVLYSBVOQ-OVOJMXFRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 622.81, ALogP 4.15, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: RPJGWBLOAPLIMI-INIVJQHFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 645.85, ALogP 2.42, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: HEXIITDLYRYDPX-VWGURWHUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: OVBZEAZTASPDHB-MROKUPSKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 659.87, ALogP 2.81, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): COc1cc(CNCc2ccncc2)ccc1OCc1ccc(Cl)cc1
InChIKey: WQKKJLNOWMZBOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 immunoprecipitated from human HeLa cells using casein substrate after 12 to 26 hrs by autoradiography
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): CN(C)C(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CS(=O)(=O)CC(N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: UIKHYQLSZPHCKO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.07, ALogP 6.31, HBA 8, HBD 2, PSA 106.35, QED 0.2
Compound (SMILES): CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DFGKFQWBYFTPQH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 595.1, ALogP 6.7, HBA 8, HBD 2, PSA 106.35, QED 0.17
Compound (SMILES): CS(=O)(=O)CC(NC1CCCCC1)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: SBDHHGPMARTGSE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 649.19, ALogP 8.01, HBA 8, HBD 2, PSA 106.35, QED 0.15
Compound (SMILES): CC(C)NC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ULXXLCZMVVOIBI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 609.12, ALogP 7.09, HBA 8, HBD 2, PSA 106.35, QED 0.16
Compound (SMILES): CS(=O)(=O)CCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: PILNXPUSWCNKOU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 673.19, ALogP 5.72, HBA 10, HBD 2, PSA 140.49, QED 0.16
Compound (SMILES): CS(=O)(=O)C[C@@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-HSZRJFAPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-AREMUKBSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: FOWBUFQXVVPKOE-AREMUKBSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.11, ALogP 6.55, HBA 10, HBD 2, PSA 132.65, QED 0.14
Compound (SMILES): CCCCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: JPDVCJYBXBQWPC-MUUNZHRXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 667.16, ALogP 7.33, HBA 10, HBD 2, PSA 132.65, QED 0.12
Compound (SMILES): CCCCCCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: SWMGNCSEVSFTQH-SSEXGKCCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 158.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 695.21, ALogP 8.11, HBA 10, HBD 2, PSA 132.65, QED 0.08
Compound (SMILES): CS(=O)(=O)C[C@H](N)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: RENFOOCUNGUUHO-QHCPKHFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 567.04, ALogP 6.05, HBA 8, HBD 2, PSA 120.34, QED 0.22
Compound (SMILES): CN(C)[C@@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BGPAHUNSGVWHIG-SANMLTNESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.1, ALogP 6.65, HBA 8, HBD 1, PSA 97.56, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: IQMFWMWUQKFSNB-WYDLTDSDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 693.89, ALogP 3, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IUZDSDIVJTVEQV-RCWRDMIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.77, ALogP 1.65, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: NYIJPVFKEYARFT-HNFHZZGTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 639.8, ALogP 1.69, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GLHNCRVLMHIZMS-OSVSPSBGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.81, ALogP 1.61, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NC(C)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZYERKUCGAOEJQT-IYTNRYCPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 2.21, HBA 7, HBD 8, PSA 207.76, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: MPLUPMPIJSWCIQ-UGBDYNFMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.24, ALogP 2.34, HBA 7, HBD 8, PSA 207.76, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)N(C)CCc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: RXHDZKSKLKTYJM-RTVSENNESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D assessed as cleavage of wtKAHRP fluorogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 688.27, ALogP 2.69, HBA 7, HBD 7, PSA 198.97, QED 0.07