lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: HLZFFRNOPQUTAL-YPVIAUJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 621.8, ALogP 4.76, HBA 6, HBD 4, PSA 129.55, QED 0.16
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)C(O)(c2ccccc2)c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: FGPWKQDCRNZBSW-QMCDJOSCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 723.92, ALogP 4.89, HBA 7, HBD 5, PSA 166.85, QED 0.09
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: UIYMGYPWPKYRMS-LSPPCUPXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 638.85, ALogP 4.47, HBA 6, HBD 5, PSA 158.65, QED 0.17
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S
InChIKey: SOGKSVJBPXZDIL-VGMNWLOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): COC(=O)CCCC[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: QZJLFRGBMANQJJ-CXUOOODFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)/C=C/CC[C@@H]1C2CCC(C[C@@H]1c1ccccc1)N2C
InChIKey: KKDYFWAMQQRXLV-ZUMPLFDISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.44, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: MNZXPIGNPIOMFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.34, ALogP 2.68, HBA 5, HBD 3, PSA 115.11, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FEDKAIMWKYUZDG-VABKMULXSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 481.59, ALogP 2.79, HBA 5, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-SWFVVNKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CCCCOc1ccc(OCC(CNC(C)C)OC)cc1
InChIKey: RVGCVBUPAVUFFD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.42, ALogP 3.26, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccncc1
InChIKey: CJTDQJUQVJNOBL-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 639.76, ALogP 2.7, HBA 7, HBD 5, PSA 179.64, QED 0.15
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccccc1
InChIKey: NSAZHSZHWGPOSO-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 638.77, ALogP 3.31, HBA 6, HBD 5, PSA 166.75, QED 0.15
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H]1S
InChIKey: SOGKSVJBPXZDIL-CIUDSAMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 34250 nM (pChEMBL 4.460000038146973)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@H]1S
InChIKey: SOGKSVJBPXZDIL-HRDYMLBCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 243.33, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)N2CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIKey: GMIWNUYHEVENPQ-DUIPWAQYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 662.83, ALogP 4.66, HBA 7, HBD 5, PSA 167.88, QED 0.13
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)Nc2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: QGOMSBUWTRFICD-LSPPCUPXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 632.81, ALogP 4.66, HBA 6, HBD 5, PSA 158.65, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)N1CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1
InChIKey: NZILHJXIEFUDNZ-BGZCLXCMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 619.83, ALogP 3.16, HBA 7, HBD 4, PSA 163.69, QED 0.2
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: IXIGPRWLQYSKNR-ZUKOYHHZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 659.88, ALogP 3.87, HBA 8, HBD 4, PSA 163.69, QED 0.16
Compound (SMILES): O=C(O)CC(CP(=O)(O)O)C(=O)O
InChIKey: XOQVDBCNWPUEPS-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was tested for inhibition of the Folate hydrolase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.09, ALogP -0.66, HBA 3, HBD 4, PSA 132.13, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IBONACLSSOLHFU-JAJWTYFOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CCC(C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)O
InChIKey: WEQOTZLLHRYLHG-NZCHPWFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CCN(CC)C(C)(C)OC(=O)c1ccc(N)cc1
InChIKey: GOCDOZYTLULUEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 250.34, ALogP 2.5, HBA 4, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): O=C(CCCC1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YGLNCBHSSRYARE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.88, ALogP 5.91, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-ZSYXOIPQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 2.698 nM (pChEMBL 8.569999694824219)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1Cl
InChIKey: FHEMHONHOPZATF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCC1CCCCC1
InChIKey: MAYFLEPTCHXSOH-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.82, ALogP 3.69, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC1CCCCC1
InChIKey: PUKCLFQSRUJLRO-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 29.04 nM (pChEMBL 7.539999961853027)
Descriptors: MW 623.8, ALogP 3.64, HBA 6, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: YBTGLLRMGKEQCC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 285.39, ALogP 3.09, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CC(C)NCC(O)COc1ccccc1Cc1ccccc1
InChIKey: GGFZYHCASCZOFB-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.41, ALogP 3.02, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Cl)s3)cc21
InChIKey: ZPKGIIOSPYKWAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.83, ALogP 5.68, HBA 2, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)cs3)cc21
InChIKey: QRGCGNOXVSPDPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(Cc2ccccc2)c1
InChIKey: CCFQAVYEIAXPFW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.49, ALogP 3.36, HBA 4, HBD 3, PSA 70.59, QED 0.6
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCP(C)(=O)O)[C@@H](O)C[C@H]1O
InChIKey: ROXZAUCDLDATPM-LFZNYWNYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.49, ALogP 3.47, HBA 4, HBD 4, PSA 97.99, QED 0.23
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: JCGWIDAZMHRIEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 901.13, ALogP 7.2, HBA 10, HBD 4, PSA 189.28, QED 0.05
Compound (SMILES): O=C(O)CCCC(CP(=O)(O)O)C(=O)O
InChIKey: DAPJWNDJASACPZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 240.15, ALogP 0.12, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): N#CCCC(CP(=O)(O)O)C(=O)O
InChIKey: XQGQTDRATZDGHF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 207.12, ALogP 0.17, HBA 3, HBD 3, PSA 118.62, QED 0.55
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)NC1CC1c1c(F)ccc(O)c1Cl
InChIKey: NTNATEYJPONKDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.18, ALogP 3.91, HBA 3, HBD 3, PSA 74.25, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Br)s3)cc21
InChIKey: UCFWDQPOUVOHQR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIKey: NABFGFPVXGGGSD-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.24, ALogP 4.06, HBA 3, HBD 3, PSA 111.9, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21
InChIKey: KDEPJXRAESNIQG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 269.41, ALogP 5.33, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CNc1ccccc1)C(=O)O
InChIKey: RGKXFQRASRKMLR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.26, ALogP 1.89, HBA 4, HBD 4, PSA 123.93, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3c(C)sc(C#N)c3C)cc21
InChIKey: PPWIAXBZZBHOPE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 308.45, ALogP 5.51, HBA 3, HBD 1, PSA 35.82, QED 0.75
Compound (SMILES): O=C(O)C(CCC1N=NN=N1)CP(=O)(O)O
InChIKey: JJXBFUQCFKRMFS-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 250.15, ALogP 0.8, HBA 6, HBD 3, PSA 144.27, QED 0.6
Compound (SMILES): O=C(O)C(Cc1cccc(O)c1)CP(=O)(O)O
InChIKey: HIMJXLQMQZPAMM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 260.18, ALogP 0.81, HBA 3, HBD 4, PSA 115.06, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)cc1OC
InChIKey: CCSVEVMLVRFELH-YOAPOAPTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 713.9, ALogP 3.83, HBA 9, HBD 4, PSA 182.15, QED 0.13
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: KVELBRPTZGDEPR-PYCMJYCWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 671.84, ALogP 3.95, HBA 7, HBD 4, PSA 163.69, QED 0.16
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCNC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: IUIRPTAONVXKRZ-PRBNTBCMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 513.68, ALogP 2.71, HBA 6, HBD 5, PSA 138.34, QED 0.23
Compound (SMILES): O=C(O)C(CCc1ccccc1)CP(=O)(O)O
InChIKey: MRBJLHOXRAFBCW-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.21, ALogP 1.5, HBA 2, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OCCCNC(C)C)cc1
InChIKey: QOMZIFDZYQMCGN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 250.34, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CC#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: BQZUIABJTFOQMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonist potency at Histamine H3 receptor measured as K+-evoked [3H]histamine release from synaptosomes of rat cerebral cortex.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 240.31, ALogP 2.79, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(CP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1
InChIKey: CHTREKLBQHLOFC-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.27, ALogP 2.03, HBA 4, HBD 3, PSA 121.13, QED 0.59
Compound (SMILES): O=C(O)CCC(CP(=O)(O)C(O)c1cccc(F)c1)C(=O)O
InChIKey: FHRSKHHVRQJMOP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.24, ALogP 1.65, HBA 4, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1ccccc1)C(=O)O
InChIKey: NNCRKIKXRSDRFI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.25, ALogP 2.02, HBA 3, HBD 3, PSA 111.9, QED 0.63
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C=O)c3)cc21
InChIKey: FWWISRCNTSLLKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: IOOSERZIXIKEMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 901.13, ALogP 7.28, HBA 10, HBD 3, PSA 194.48, QED 0.06
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: HUAYFBQUMUPHRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 691.96, ALogP 6.41, HBA 7, HBD 3, PSA 140.97, QED 0.1
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(O)CCCC)[C@@H](O)C[C@H]1O
InChIKey: FEWXWECWZNLKLR-NVTZDDNGSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.57, ALogP 4.64, HBA 4, HBD 4, PSA 97.99, QED 0.17
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FAPQZCFUFGJPFI-UEAHRUCRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.48, ALogP 2.54, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): Cc1cccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)n1
InChIKey: QYLOWKPCFBMEOY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.74, ALogP 3.45, HBA 5, HBD 0, PSA 69.4, QED 0.42
Compound (SMILES): CCCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIKey: IKWYHDVSCUMYSM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 252.2, ALogP 1.23, HBA 3, HBD 3, PSA 111.9, QED 0.56
Compound (SMILES): COc1ccc(NCP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1
InChIKey: UGQHMJXTPJHMFZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.29, ALogP 1.9, HBA 5, HBD 4, PSA 133.16, QED 0.47
Compound (SMILES): Cc1ccc(CP(=O)(O)CC(CCC(=O)O)C(=O)O)cc1
InChIKey: ARSRTTFMMOQPTN-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 314.27, ALogP 2.33, HBA 3, HBD 3, PSA 111.9, QED 0.63
Compound (SMILES): CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)C
InChIKey: XWYUXRBBPVGIMV-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(C)C
InChIKey: LLQMEAJPVCQBJH-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.68, ALogP 1.93, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): COc1c(C)c(C)c(F)c(Cl)c1C/C=C(\C)CCC(=O)O
InChIKey: STOJBKWVSYQFFC-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 314.78, ALogP 4.46, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1cc(F)cc(F)c1)C(=O)O
InChIKey: LKGPZJOMEHGIRJ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.23, ALogP 2.3, HBA 3, HBD 3, PSA 111.9, QED 0.63
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CNCc1ccccc1)C(=O)O
InChIKey: IXFRJFZORBETIP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.29, ALogP 1.57, HBA 4, HBD 4, PSA 123.93, QED 0.48
Compound (SMILES): O=C(O)CCC(CP(=O)(O)C(O)c1ccncc1)C(=O)O
InChIKey: BHRSINMBKPFIII-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.23, ALogP 0.91, HBA 5, HBD 4, PSA 145.02, QED 0.52
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: PLMORJHEWFLVRZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.22, ALogP 5.27, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): C[Si](C)(C)C#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: XEGXJHPOSUNLGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonist potency at Histamine H3 receptor measured as K+-evoked [3H]histamine release from synaptosomes of rat cerebral cortex.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.46
Compound (SMILES): CC(C)(C)C#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: UVWAQCYBVJLCAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonist potency at Histamine H3 receptor measured as K+-evoked [3H]histamine release from synaptosomes of rat cerebral cortex.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 282.39, ALogP 3.82, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)C1CCCCC1S
InChIKey: LVFJUBLHHJRDFX-KYHHOPLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.36, ALogP 1.55, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): CC(C)CC(=O)N1CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1
InChIKey: HDZDLQISYVVXQT-LYOPZNGESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.8, ALogP 4, HBA 6, HBD 4, PSA 146.62, QED 0.2
Compound (SMILES): O=C(O)C(Cc1ccccc1)CP(=O)(O)O
InChIKey: FJMVEARHFIIIOY-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.18, ALogP 1.11, HBA 2, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): O=C(O)CCC(CP(=O)(O)C(O)c1ccccc1)C(=O)O
InChIKey: WBIDFRDQHBMYJE-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.25, ALogP 1.51, HBA 4, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): CC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: FFXVQVAPAACMHP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 296.21, ALogP 0.54, HBA 4, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): COC(=O)Cc1csc(C(=O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c1
InChIKey: CZAKUQRGVMSPSM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.39, ALogP 2.75, HBA 7, HBD 2, PSA 110.38, QED 0.53
Compound (SMILES): COc1c(C)c(C)c(F)c(F)c1C/C=C(\C)CCC(=O)O
InChIKey: OMLRKBPSOYSNSQ-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 298.33, ALogP 3.94, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: NLRGWKVQZPYNNM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.55, ALogP 4.71, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(NCc2ccccc2)nc1C(F)(F)F
InChIKey: IZAOYCLUCVPROS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.24, ALogP 5.67, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C
InChIKey: ILUSTSUREMFZQM-IZZDOVSWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.44, ALogP 4.39, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(C#N)c(C)c1C
InChIKey: ZZXBJONKBKEGFV-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.36, ALogP 3.54, HBA 3, HBD 1, PSA 70.32, QED 0.81
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(C#N)sc3C)cc21
InChIKey: IUQFERNLYKKFJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: HEOGMAJPFJKOND-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.8, ALogP 2.26, HBA 5, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(CC(=O)OC(C)(C)C)cs3)ccc2[nH]1
InChIKey: XZBCJXRKHAFCOB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.47, ALogP 3.92, HBA 7, HBD 2, PSA 110.38, QED 0.48
Compound (SMILES): CCOC(=O)Cc1csc(C(=O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c1
InChIKey: LYASIVXFWCFXMP-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.42, ALogP 3.14, HBA 7, HBD 2, PSA 110.38, QED 0.5
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(N(S(C)(=O)=O)S(C)(=O)=O)nc3cc2N1
InChIKey: HJTGBKGTMOOPIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.49, ALogP 3.12, HBA 6, HBD 1, PSA 96.44, QED 0.77
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: IHNBGTXJACQBDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 1403.62
Compound (SMILES): COc1c(C/C=C(\C)CCC(=O)O)cc(OSC)c(C)c1C
InChIKey: KFOVGMITSKHDSW-IZZDOVSWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant type II Inosine Monophosphate Dehydrogenase at 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.44, ALogP 4.32, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): C[C@H]1OCC2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-UEJVZZJDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): CCC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: ZSVQNUGFXADOQI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.83, ALogP 2.65, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cc(C)cs3)ccc2[nH]1
InChIKey: MBSDIXMTADRDJR-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 315.35, ALogP 3.34, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)Nc1nc2c(C)cc(C(=O)c3cccs3)cc2[nH]1
InChIKey: DCSRLGCQUZVJSQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Displacement of 5.8 uM [3H]-oncodazole from homogeneous tubulin.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 315.35, ALogP 3.34, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(F)nc13)C(C)CC(C)(C)N2
InChIKey: UELQYAHFAKRYJN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.34, ALogP 5.4, HBA 2, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CNc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: RUNGGTPMSYVMCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.34, ALogP 4.43, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](O)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: KBQOFDVFLLCXNX-BOFGBJPOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.39, ALogP -0.01, HBA 5, HBD 3, PSA 115.81, QED 0.56
Compound (SMILES): [O-][s+]1c2ccccc2c2ccccc21
InChIKey: NGDPCAMPVQYGCW-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.26, ALogP 3.72, HBA 1, HBD 0, PSA 23.06, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccsc3C#N)cc21
InChIKey: LSXYXTJXSSHPEZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: LCPONYRJSJHDHY-LHPYZWBGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: BYOHYUJKKANCJA-NICGVCSZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.43, ALogP 4.19, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CCc1ccccc1)C(=O)O
InChIKey: KICIAQRAOHOELP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.27, ALogP 2.07, HBA 3, HBD 3, PSA 111.9, QED 0.6
Compound (SMILES): Cn1ccc(C(C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: GLGGFRRLQSUHIT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.54, ALogP 3.96, HBA 4, HBD 0, PSA 52.27, QED 0.62
Compound (SMILES): Cn1cc(C(C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: ZFBCVOWOGLHJCS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 462.6, ALogP 5.11, HBA 4, HBD 0, PSA 52.27, QED 0.4
Compound (SMILES): CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NCC(C)C
InChIKey: PRIZFRYGAABWJS-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 126.18 nM (pChEMBL 6.900000095367432)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.17
Compound (SMILES): CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCC(C)C
InChIKey: IUPMDEMQYZTTQU-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 941.89 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AURPJQJFRPDUHG-DXALZDKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 658.8, ALogP 2.87, HBA 7, HBD 6, PSA 180.08, QED 0.15
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UDULQKDYBPGEMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1152.37
Compound (SMILES): C[C@H](NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C)c1ccccc1
InChIKey: CHFPVAHIRYQJHQ-DNEFNOKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 5093.31 nM (pChEMBL 5.289999961853027)
Descriptors: MW 631.77, ALogP 3.82, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): CCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: FNEUIWSCQPBECN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 342.43, ALogP 2.14, HBA 7, HBD 2, PSA 112.71, QED 0.52
Compound (SMILES): CC(C)C(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: WLGLBXWQTBMGNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 342.43, ALogP 2, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): CCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: AVCVWHRIQBAKSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 328.4, ALogP 1.75, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IZZJOGWXTFEDLL-XUUWZHRGSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.21, ALogP -2.86, HBA 7, HBD 5, PSA 128.48, QED 0.35
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)Cc1ccncc1
InChIKey: DPHKDPSHQYZTCI-NAYOJDKUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74