lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YSIHYROEMJSOAS-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 452.52, ALogP 2.2, HBA 9, HBD 2, PSA 146, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc4ccccc4s3)C(=O)CC2)cc1
InChIKey: PIGKNGFMWTUPTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.48, ALogP 4.58, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc2c(c1)OCCO2
InChIKey: HOPMCKFIIRULEW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.36, ALogP 1.44, HBA 5, HBD 2, PSA 76.07, QED 0.8
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: YBULOUKTPCHXAL-DEOSSOPVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 550.46, ALogP 7.81, HBA 4, HBD 1, PSA 70.75, QED 0.21
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIKey: HHXZAHYQVHHVHW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.33, ALogP 1.4, HBA 5, HBD 2, PSA 76.07, QED 0.8
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)O)cc21
InChIKey: GBDHMDQPXDYBRO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 548.62, ALogP 4.85, HBA 7, HBD 2, PSA 123.93, QED 0.32
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MNHWODGSAAWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sccc2OC)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DGBUPWYWHUCNPK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 32.13 nM (pChEMBL 7.489999771118164)
Descriptors: MW 403.55, ALogP 3.1, HBA 6, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)cnc2n1
InChIKey: ZJOATKLQTCGUSP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.35, ALogP 1.88, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: PTTIXOAZMYSSNZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase incubated for 30 mins by strand transfer activity
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FUQOTYRCMBZFOL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1
InChIKey: BWEWHULNTMEGEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.41, ALogP 3.03, HBA 7, HBD 2, PSA 103.6, QED 0.55
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2[nH]1
InChIKey: YAULOOYNCJDPPU-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 240.06, ALogP 2.63, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: CEMCPAAFDOVLDW-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.47, ALogP 4.35, HBA 4, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): CNc1cc(S(=O)(=O)Nc2ccc(N)cc2)cc(Br)n1
InChIKey: POBFUNSRMKZEIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.23, ALogP 2.27, HBA 5, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc(F)cc1
InChIKey: CTOFTIHCFWFYJM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 271.31, ALogP 1.81, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-RBZQAINGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 0.0618 nM (pChEMBL 10.210000038146973)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
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-CNWJWELYSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GKDKOMAJZATYAY-CNWJWELYSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Inhibition of Ins(1,3,4,5)P4-PtdIns(3,4,5)P3-specific receptor from Pig cerebellum membrane
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CSC1=NC2/C(=C(/O)OCCCCCSc3ccccc32)C(C)=N1
InChIKey: PIRYLGGXEKYRTL-ICFOKQHNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.52, ALogP 4.98, HBA 6, HBD 1, PSA 54.18, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)CC2)cc1
InChIKey: HFLBVHGFPPEJBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.39, ALogP 3.24, HBA 4, HBD 0, PSA 60.44, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)ccn3)C(=O)CC2)cc1
InChIKey: DUFCCGCFKPQHHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: FGKIAXBGBJIARW-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.76, ALogP 5.99, HBA 2, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccccc1Cl
InChIKey: LTYXEXVNWGIXBV-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.77, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sccc2Cl)CC1
InChIKey: HAISIGWLLOPIBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.97, ALogP 3.74, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccs2)CC1
InChIKey: FJIKITBGGGDJBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 373.52, ALogP 3.09, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccn2C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: XFSWFUSGDYUZKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 370.5, ALogP 2.37, HBA 5, HBD 1, PSA 49.74, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1
InChIKey: QHNMEYRLLYBYGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.45, ALogP 3.37, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIKey: ADQRRYKWKYEEDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.89, ALogP 4.03, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: GJINDSMMMSBEKA-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): O=C(O)CN(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: XVJJFSABGWCTBS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 417.09, ALogP 4.48, HBA 2, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CC(=O)O)CC3)CC2)cc1
InChIKey: BTCYTWVGFPZKOO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.45, ALogP 1.29, HBA 4, HBD 3, PSA 127.79, QED 0.41
Compound (SMILES): CC(CC(C)C(=O)N1c2ccccc2CC1C(=O)O)C(=O)O
InChIKey: QYGJWRUSSRDNLQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.33, ALogP 1.78, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): CCOC(=O)C1Cc2ccccc2N1C(=O)C(C)CC(C)C(=O)O
InChIKey: FYGXHTCBEFEFEV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.38, ALogP 2.25, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): CSC1=NC(c2ccccc2SC)C2=C(O)OCC2=N1
InChIKey: ONVJXUVWINSWQU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 306.41, ALogP 3.42, HBA 6, HBD 1, PSA 54.18, QED 0.85
Compound (SMILES): CSC1=NC(c2cccc([N+](=O)[O-])c2SC)C2=C(O)OCC2=N1
InChIKey: JKEUCMDAFXJKEQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.41, ALogP 3.33, HBA 8, HBD 1, PSA 97.32, QED 0.51
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: RUABXPJGODIKDI-OAQYLSRUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): C[C@H](C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: WFAYVPXILKYRLC-HLTSFMKQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 257.29, ALogP 0.81, HBA 3, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C2(C)CC2)o1
InChIKey: DBNOMHNVWQXMBR-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.49, ALogP 2.09, HBA 9, HBD 2, PSA 146, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc2ccccc2c1
InChIKey: ABSCVYAEKFIXFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.51, ALogP 4.53, HBA 5, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CCCCc1nnc(C(=O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(N)c2=O)C(C)C)o1
InChIKey: OZNABUFLGPLWMM-IBGZPJMESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.51, ALogP 2.38, HBA 9, HBD 2, PSA 146, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NC(C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C
InChIKey: NIISJDRPVYPZMB-MBABXSBOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for p60 c-Src SH2 domain by scintillation proximity assay (SPA)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 615.64, ALogP 3.34, HBA 7, HBD 5, PSA 176.64, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C
InChIKey: YNSPJLYNPFONHQ-MBABXSBOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for p60 c-Src SH2 domain by scintillation proximity assay (SPA)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 581.63, ALogP 2.59, HBA 8, HBD 5, PSA 185.87, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1
InChIKey: MVPKEMFRHCJQBS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.36, ALogP 2.41, HBA 7, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): CC(CCC(=O)N1c2ccccc2CC1C(=O)O)C(=O)O
InChIKey: QXTFTVTVHJDENI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 291.3, ALogP 1.53, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: YEBJVSLNUMZXRJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 191.19, ALogP 1.87, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: GTVJSFUJLMFZCQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of oocytes at NMDA receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 253.64, ALogP 2.15, HBA 2, HBD 3, PSA 90.39, QED 0.78
Compound (SMILES): CC/C(=C(/CC)c1ccc(OCCCC(=O)NCc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1)c1ccc(O)cc1
InChIKey: LBHBSLMAZFXHDJ-JEIPZWNWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding constant for Estrogen receptor alpha
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 697.78, ALogP 8.88, HBA 7, HBD 4, PSA 146.3, QED 0.05
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: SWTBYGDYFNKVAR-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of the GAR transformylase in L1210
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 458.48, ALogP 1.04, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CASBZFCFDPGIIB-VHBDJONYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1528.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LEOOYGZIPCAMDR-UAJYPUKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1529.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-ZKVIZJJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1600.94
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C2(C)CC2)o1
InChIKey: PNRASJOQVMQMLR-KRWDZBQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.5, ALogP 1.95, HBA 9, HBD 2, PSA 146, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1
InChIKey: PWPSMWQEJAVBDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: RUABXPJGODIKDI-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): O=C(O)CCCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: JPQDCFVLHOKHOW-ZETCQYMHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 229.23, ALogP 0.32, HBA 3, HBD 2, PSA 94.91, QED 0.71
Compound (SMILES): Cc1cccc(C(C)(C)c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1
InChIKey: BIGWFGHBXFZSQP-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 546.6, ALogP 3.67, HBA 9, HBD 2, PSA 146, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIKey: AAEGBXIWQZHRAP-QFIPXVFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 532.58, ALogP 3.36, HBA 9, HBD 2, PSA 146, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ZQNACYCKMYUNKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)COC2C=CC(n3cnc4c(N)ncnc43)C2)C1
InChIKey: JDCKPZRCDOXPOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 684.44, ALogP 2.02, HBA 17, HBD 5, PSA 288.06, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccccc1Br)C(=O)c1ccc(Cl)cc1Cl
InChIKey: ZLGJFQYOXCTUGQ-NRFANRHFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B (NS5B polymerase) expressed from baculovirus-infected Sf9 insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
InChIKey: PQHFRDIOWWBJIP-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.02, ALogP 2.01, HBA 6, HBD 3, PSA 120.5, QED 0.47
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1cnc2nc(N)nc(O)c2n1
InChIKey: WVWNHESCQDVDTC-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of the GAR formyl transferase in lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.47, ALogP 1.18, HBA 9, HBD 5, PSA 201.51, QED 0.29
Compound (SMILES): O=C(CO)C(O)C(O)C(O)CO
InChIKey: BJHIKXHVCXFQLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: NWHQVSLALRZRQM-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from mu opioid receptor
Measurement: Ki = 0.0623 nM (pChEMBL 10.210000038146973)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Br)ccn3)C(=O)CC2)cc1
InChIKey: NQQVUZZJFPIUBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): COc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FWFHWFAJGILODD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.4, ALogP 2.77, HBA 5, HBD 0, PSA 73.33, QED 0.85
Compound (SMILES): Cc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: KAMSHHHKVKJGLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.41, ALogP 3.07, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): O=C(O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIKey: CRMJDDJAUJZUDJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 219.2, ALogP 1.49, HBA 2, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIKey: YXFPWOYOLGBNPE-QYFJWPRKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.36, ALogP 1.78, HBA 4, HBD 2, PSA 104.14, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)[C@H](C)C[C@@H](C)C(=O)O
InChIKey: NPQDICLNLGQFLG-HRQHSXBYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin converting enzyme
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.36, ALogP 2.08, HBA 3, HBD 2, PSA 94.91, QED 0.87
Compound (SMILES): CCc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1
InChIKey: VSZXKSCVZMOQFB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.57, ALogP 5.96, HBA 4, HBD 1, PSA 61.84, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)nccc1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIKey: XISLFGSGXNDPIU-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 517.56, ALogP 3.78, HBA 8, HBD 1, PSA 119.98, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)nccc1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: OGKPWZJGSYIJSS-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 437.5, ALogP 2.61, HBA 8, HBD 1, PSA 119.98, QED 0.56
Compound (SMILES): CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2CC1C(=O)O)CCc1ccccc1
InChIKey: JCUGMLJJIQFNCS-ITUIMRKVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 409.48, ALogP 3.62, HBA 4, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): CSC1=NC2/C(=C(/O)OCCCCCSc3c2cccc3[N+](=O)[O-])C(C)=N1
InChIKey: WASSYUHVCUFIGT-VKAVYKQESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.52, ALogP 4.89, HBA 8, HBD 1, PSA 97.32, QED 0.53
Compound (SMILES): CCOC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: AQFHADLRVPFAGQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of oocytes at NMDA receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.7, ALogP 2.63, HBA 3, HBD 2, PSA 79.39, QED 0.84
Compound (SMILES): C/C=C\CN1C2CCC1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
InChIKey: CWRZZSIAXKCNKX-YVMONPNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacement of [3H]-DAMGO radioligand
Measurement: Ki > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 461.65, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)nccc1=O)C(=O)c1nnc(C2(C)CC2)o1
InChIKey: SCIVRVWOMXUIGH-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.48, ALogP 2.37, HBA 8, HBD 1, PSA 119.98, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1
InChIKey: LPMFMAXZBCKJDY-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 576.59, ALogP 3.09, HBA 11, HBD 2, PSA 164.46, QED 0.28
Compound (SMILES): O=C(O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: BKPSJOSKWKTWAG-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: PYXDPTRRENXVKB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]L-689,560 binding to Glycine site of NMDA receptor of rat cortical membranes
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 267.67, ALogP 2.24, HBA 3, HBD 2, PSA 79.39, QED 0.84
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)nccc1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: STSRCIMCIOZRSK-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 455.49, ALogP 2.75, HBA 8, HBD 1, PSA 119.98, QED 0.54
Compound (SMILES): CC(C)(C)C#CC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FCLFZNWXLWQMDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.42, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: FSCGJDFCNOIPDF-IKQMYLSPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.51, ALogP 3.87, HBA 4, HBD 1, PSA 83.91, QED 0.62
Compound (SMILES): C[C@H](C[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: IBCUEOZCDMUSMM-ILPDQNMUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 395.45, ALogP 3.39, HBA 3, HBD 2, PSA 94.91, QED 0.71
Compound (SMILES): Nc1nc(O)c2nc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: MJHZEXKOLNBMAE-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of the GAR formyl transferase in lactobacillus casei
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.44, ALogP 0.93, HBA 9, HBD 5, PSA 201.51, QED 0.29
Compound (SMILES): CSC1=NC(c2cc([N+](=O)[O-])ccc2SC)C2=C(O)OCC2=N1
InChIKey: YAPORRBQZPTYKQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 3.33, HBA 8, HBD 1, PSA 97.32, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)nccc1=O)C(=O)c1nnc(C2(C)CC2)o1
InChIKey: NLTOHFRICWOGCX-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.47, ALogP 2.51, HBA 8, HBD 1, PSA 119.98, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(C3C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)COC4C=CC(n5cnc6c(O)nc(N)nc65)C4)C3)c2n1
InChIKey: BSYNCFHKPHNSEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 716.44, ALogP 1.43, HBA 19, HBD 7, PSA 328.52, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WLPAWGDABFYIPX-NYYWCZLTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 356.42, ALogP 4.06, HBA 3, HBD 0, PSA 51.21, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ASRZEXHEXSQIBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.73, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1
InChIKey: IRRBAZAKONNPAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Cl)c3)C(=O)CC2)cc1
InChIKey: IXSDWULMLBIFIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1
InChIKey: PKMFIFDWBWWDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): CC(CC(=O)O)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: KHYNTAPNRGWOEF-LYNSQETBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.28, ALogP 1.14, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): CSC1=NC2/C(=C(/O)OCCCCCSc3ccc([N+](=O)[O-])cc32)C(C)=N1
InChIKey: HDOFHDIMICWWKS-ICFOKQHNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.52, ALogP 4.89, HBA 8, HBD 1, PSA 97.32, QED 0.53
Compound (SMILES): Nc1nc(O)c2ncn(C3C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)COC4C=CC(n5cnc6c(O)nc(N)nc65)C4)C3)c2n1
InChIKey: ZUCSGCBYQQMPPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 796.42, ALogP 1.55, HBA 21, HBD 8, PSA 375.05, QED 0.07
Compound (SMILES): Nc1nc(O)c2ncn(C3C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC4C=CC(n5cnc6c(O)nc(N)nc65)C4)C3)c2n1
InChIKey: ZAJNRRXFMKIKQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 830.43, ALogP 2.25, HBA 20, HBD 8, PSA 365.82, QED 0.07
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)COC2C=CC(n3cnc4c(N)ncnc43)C2)C1
InChIKey: FHAGYNIFEVPJDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 764.42, ALogP 2.14, HBA 19, HBD 6, PSA 334.59, QED 0.08
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CSC1=NC(c2cccc([N+](=O)[O-])c2)C2=C(O)OCC2=N1
InChIKey: FEXKPNPFAQYTIZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.31, ALogP 2.61, HBA 7, HBD 1, PSA 97.32, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1
InChIKey: SYCDCMGVFQIMAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.41, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: JPWYHHBGIBBALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.37, ALogP 3.52, HBA 4, HBD 0, PSA 60.44, QED 0.83
Compound (SMILES): O=C(O)C1Cc2ccccc2N1C(=O)CC[C@@H](CCc1ccccc1)C(=O)O
InChIKey: YDLSLXIGMPNXTQ-VTBWFHPJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.43, ALogP 3.14, HBA 3, HBD 2, PSA 94.91, QED 0.73
Compound (SMILES): O=C(O)c1cc2c(OCc3ccccc3)cccc2[nH]1
InChIKey: GSXFWBDVTDHJFZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant against recombinant human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): CC(C)C(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: DNDWBNPBTHBBHR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.36, ALogP 2.17, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): CC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: UXBJYCMWEMXGER-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 291.3, ALogP 1.53, HBA 3, HBD 2, PSA 94.91, QED 0.86