lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)CCOCC1
InChIKey: TWXMFJCBMYOHKC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIKey: RGNNCMHUZJRWPS-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 421.61, ALogP 5.96, HBA 3, HBD 0, PSA 31.23, QED 0.21
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCC1
InChIKey: SQQHSADBIVCBBM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 394.42, ALogP 2.71, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): NC(=O)CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: NSOKRIPPJDFITD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.45, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: ADWJHAQDNNETPC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.41, ALogP 2.69, HBA 3, HBD 1, PSA 38.49, QED 0.89
Compound (SMILES): Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12
InChIKey: JZVBSCXBZJRRCG-IFOLXRGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 681.88, ALogP 3.06, HBA 9, HBD 4, PSA 135.85, QED 0.19
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Cl
InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC1(C)CNCc2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21
InChIKey: RWLRSQSRJNWRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.28, ALogP 4.99, HBA 3, HBD 3, PSA 52.74, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-KKUQBAQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-UODIDJSMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-GSDHBNRESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: AKTJRXDVEGELFG-MWJUFFEOSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 604.77, ALogP 4.52, HBA 7, HBD 5, PSA 140.12, QED 0.07
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O
InChIKey: WOMWVGHYSNATOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The inhibitory activity tested against human Protein-tyrosine phosphatase 1B enzyme
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 370.36, ALogP 3.5, HBA 7, HBD 5, PSA 131.36, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: AGJHOJDCPSVSPB-BQYQJAHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.54, HBA 8, HBD 1, PSA 119.96, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc(O)cc1)C(=O)NO
InChIKey: VWEKUHYRCOZNGA-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 40-80
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.62, ALogP 2.74, HBA 6, HBD 5, PSA 127.76, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIKey: UBFGIEDUTRCMEQ-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 40-80
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.62, ALogP 3.04, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)CCOCC1
InChIKey: SJVJJZDVWOYTNM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(OCc1ccc2nsnc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: XEUPJBNLRVRJEF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.5, ALogP 2.76, HBA 7, HBD 1, PSA 87.66, QED 0.7
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: JLXVYABMIOJJCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.34, QED 0.84
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZPHNPDOWNMOBPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 443.89, ALogP 3.13, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: MGQWBNMDNGXQQY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 514.97, ALogP 2.59, HBA 7, HBD 1, PSA 100.65, QED 0.65
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIKey: OCDVFODZPZVZMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 366.37, ALogP 1.93, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VEOLQCNMFWRLEI-YRCZKMHPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 675.83, ALogP 4.04, HBA 8, HBD 5, PSA 158.33, QED 0.14
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)c1cc[n+](C)cc1.[I-]
InChIKey: DDZPXOHTZLPSMI-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 529.66, ALogP 6.03, HBA 6, HBD 0, PSA 70.64, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)OCN(CC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2n(CCC)c1=O
InChIKey: WHOFFZQVECYNTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 781.82, ALogP 3.89, HBA 12, HBD 4, PSA 216.18, QED 0.08
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CIECVEXIXKIUIZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 422.46, ALogP 1.82, HBA 7, HBD 3, PSA 123.19, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CC=C(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: BHTTXYGCLABXEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 394.39, ALogP 3.13, HBA 8, HBD 1, PSA 102.89, QED 0.54
Compound (SMILES): CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)cc1O
InChIKey: FEALTYYKRMRXTG-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate measured at every 1 mins up to 5 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): COC(=O)C1CC2CC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: IFWDQXSUHPPOCV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.47, ALogP 3.54, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: UJHTWPCTUKHPBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.46, ALogP 0.95, HBA 8, HBD 3, PSA 148.31, QED 0.42
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSc1cccs1)C(=O)NO
InChIKey: ZCJSXQVUNXJVQQ-SQNIBIBYSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.63, ALogP 2.84, HBA 6, HBD 4, PSA 121.52, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(C(=O)O)cc3)ccc21
InChIKey: ZCZMPOGOLHRKMD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.5, ALogP 6.06, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N2CCN(C)CC2)N1C1CCCCC1
InChIKey: QTBHIJCMIXWSGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.17, HBA 6, HBD 0, PSA 48.38, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)O
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 136.15, ALogP 1.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: AOVVNXHGLKHYAS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 440.55, ALogP 4.27, HBA 5, HBD 1, PSA 57.17, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCCC2)cc1
InChIKey: HFRJPVNBQJAJIX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 328.39, ALogP 1.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)c(Cl)c12
InChIKey: ACHQUDJPGNODSX-MMKMBUSTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 716.33, ALogP 3.72, HBA 9, HBD 4, PSA 135.85, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: QVJNQJNEJNILTO-ZWPFVVFSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 667.81, ALogP 3.25, HBA 8, HBD 4, PSA 148.24, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: VHSNBOLZHNBSQG-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 537.66, ALogP 5.23, HBA 5, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: DSPDGDMAZIXKIV-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.72, ALogP 5.51, HBA 8, HBD 3, PSA 121.72, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CCC(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: QNZYTMYANPSPES-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.4, ALogP 3.22, HBA 8, HBD 1, PSA 102.89, QED 0.53
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: BFMSCDGDXHTNEA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIKey: PXWAOPCHLIOXQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 359.81, ALogP 3.3, HBA 6, HBD 2, PSA 68.54, QED 0.66
Compound (SMILES): CC(C)=CCc1cc(C2CCc3ccc(O)cc3O2)cc(O)c1O
InChIKey: MSTNVJDHQJXVFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The inhibitory activity tested against human Protein-tyrosine phosphatase 1B enzyme
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 326.39, ALogP 4.38, HBA 4, HBD 3, PSA 69.92, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIAISWGRXLQNOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 528.57, ALogP 0.85, HBA 9, HBD 4, PSA 177.41, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCC2)cc1
InChIKey: PDKYNJDOLOWNHI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.36, ALogP 0.79, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COc1cc(CC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c([N+](=O)[O-])cc1OC
InChIKey: SRLUSKSRBCDEPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 3.07, HBA 8, HBD 1, PSA 119.96, QED 0.46
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: AVZYITTXCBCGLR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.89, ALogP 4.41, HBA 7, HBD 1, PSA 86.05, QED 0.65
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(N2C(=O)CNc3ccccc32)CC1
InChIKey: XQXOVBCTCSGNPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 443.89, ALogP 3.63, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIKey: XTXILAQFYHOQLY-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.51, ALogP 4.06, HBA 5, HBD 0, PSA 61.41, QED 0.29
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(Cc1ccc(F)cc1)C(=O)O
InChIKey: HFMATXSUPNSWTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.56, ALogP 4.89, HBA 5, HBD 2, PSA 112.07, QED 0.3
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C)C(=O)O
InChIKey: QFCDZSRVDUYPKU-OAHLLOKOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.47, ALogP 3.53, HBA 5, HBD 2, PSA 112.07, QED 0.56
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIKey: NQPPBCSPRDKGFR-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 443.57, ALogP 5.46, HBA 4, HBD 0, PSA 44.34, QED 0.18
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc4ccccc4c3)cc2)CCOCC1
InChIKey: QVDLODFAOYNBNI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.49, ALogP 2.97, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1
InChIKey: FHGXAASKOJAWKN-GUFHCOKKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 627.83, ALogP 3.18, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)nc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KEZWGZKGBARAAS-DUHWDHOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 648.25, ALogP 3.52, HBA 7, HBD 4, PSA 118.03, QED 0.24
Compound (SMILES): CCOc1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1
InChIKey: OMVIYEGFPJBUMA-CKTZBAQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 657.86, ALogP 3.27, HBA 8, HBD 4, PSA 127.26, QED 0.22
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-IPFNFLTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type A receptor expressed in CHO-K1 cells
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): CCC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)CC1C=CCN2C(=O)CCC(CNCc3ccccc3)C(=O)N12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OAMALLOMXOTFMA-NZHCUIMFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 773.98, ALogP 2.11, HBA 8, HBD 6, PSA 203.27, QED 0.11
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: IROXHJVGJHVBSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.58, ALogP 5.43, HBA 4, HBD 1, PSA 47.94, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): OC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: JUTRRVUBIZHCRH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.4, ALogP 2.72, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCOC(=O)C1CCCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: GNYPVAHJFKKBSG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.49, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: CAGLHMOBSYRGBP-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 571.74, ALogP 6.94, HBA 6, HBD 0, PSA 66.76, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LMSMOBVZXAUSAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.33, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3ccoc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: APYLHGQERCKLFK-KMCBLFQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3c(c2)CCO3)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: CFGOUUWGBUPZCL-GUFHCOKKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 655.84, ALogP 2.8, HBA 8, HBD 4, PSA 127.26, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(C)c1Cc1ccccc1
InChIKey: PGRHKJGPBXLAEO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.78, ALogP 9, HBA 3, HBD 1, PSA 59.3, QED 0.13
Compound (SMILES): COc1cc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc(OC)c1OC
InChIKey: MBJVOGHLUUNQDV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 509.58, ALogP 4.56, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1
InChIKey: YZIGEYGKVJNXSU-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.4, ALogP 1.56, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1.[I-]
InChIKey: USEWFVCPGXTJNP-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 424.52, ALogP 4.7, HBA 5, HBD 0, PSA 74.37, QED 0.16
Compound (SMILES): O=C(NCCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: JJXREGYWYMPRSA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 403.82, ALogP 3.44, HBA 7, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): CC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: NRPQWVBQYHJTFW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.48, ALogP 3.26, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCC(c4nnn[nH]4)CC3)cc2)cc1
InChIKey: FLQWALQQHUBJRM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.47, ALogP 3.05, HBA 5, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): NC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: NEQJNXGEAMZSHN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.47, ALogP 2.79, HBA 3, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): CCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WUUHRMANGXVNKL-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 539.68, ALogP 5.48, HBA 5, HBD 2, PSA 94.11, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSc1cccs1)C(=O)NO
InChIKey: UJLOAPKMIFCFBZ-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.64, ALogP 3.03, HBA 6, HBD 4, PSA 121.52, QED 0.17
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: DZZBURCFHRGGTD-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 465.61, ALogP 5.36, HBA 5, HBD 0, PSA 57.53, QED 0.21
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: FSWRPLRMROMJJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.49, ALogP 1.53, HBA 7, HBD 4, PSA 143.84, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: PSJWFSXKMKEWDM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 2.83, HBA 6, HBD 4, PSA 115.33, QED 0.45
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccccc1)C(=O)NO
InChIKey: ASJSXGQYBOTJQX-AMIWDGMXSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.65, ALogP 2.59, HBA 7, HBD 5, PSA 154.11, QED 0.11
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: VVSWRFRXKFKGRJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.42, ALogP 5.53, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/OC)c1ccccc1)C(=O)NO
InChIKey: JTEYGOJHIIFEAF-ZTCHZYFESA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.7, ALogP 3.03, HBA 7, HBD 4, PSA 129.12, QED 0.16
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNC(=O)CCC(=O)O)NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: DILLUBXISCIMIT-YRZYFPLTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type A receptor expressed in CHO-K1 cells
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1.[I-]
InChIKey: UGPAHCFDYJTNLP-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 438.55, ALogP 5.09, HBA 5, HBD 0, PSA 74.37, QED 0.14
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KQASXGJWNYGSNV-CMDGGOBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.49, ALogP 2.58, HBA 7, HBD 1, PSA 114.25, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: YXRSYBNPLAYDHS-MSOLQXFVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 20000-30000
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 1.21, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCCOC(=O)c1cc[n+](C)cc1.[I-]
InChIKey: LPAMFUPDHCFJFO-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 423.53, ALogP 4.45, HBA 5, HBD 0, PSA 61.41, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(C)c1C
InChIKey: RYHPKWBLKASJLQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.68, ALogP 7.71, HBA 3, HBD 1, PSA 59.3, QED 0.18
Compound (SMILES): CN(c1nc(-c2ccc(C(=N)N)cc2)cs1)C1CCN(CC(=O)O)CC1
InChIKey: JGPZBOIJLFDACY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.48, ALogP 2.08, HBA 6, HBD 3, PSA 106.54, QED 0.53
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: UOWGLBYIKHMCIS-HNNXBMFYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 372.42, ALogP 4.25, HBA 6, HBD 2, PSA 85.22, QED 0.78
Compound (SMILES): CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1
InChIKey: QGEPSKOURWVCMJ-BTURHGITSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against Renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 646.89, ALogP 3.06, HBA 8, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(OC(C)=O)c1O2
InChIKey: CKZIYLVZONHALO-FQEVSTJZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.49, ALogP 5.04, HBA 8, HBD 0, PSA 97.36, QED 0.44
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCC(=O)O)c1C
InChIKey: LZLFKPCLEZFYMX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 449.63, ALogP 6.48, HBA 4, HBD 2, PSA 96.6, QED 0.19
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC(=O)O)c1C
InChIKey: CKCWVWCTPJLJLY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.58, ALogP 5.7, HBA 4, HBD 2, PSA 96.6, QED 0.25
Compound (SMILES): COc1ccc2c(ccn2CCCCCCCOC(=O)c2ccc[n+](C)c2)c1.[I-]
InChIKey: CHRYTYIITLJASJ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 381.5, ALogP 4.28, HBA 4, HBD 0, PSA 44.34, QED 0.3
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIKey: OBPWQEUAFODJSZ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 499.68, ALogP 6.76, HBA 4, HBD 0, PSA 40.46, QED 0.12
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WXQWUAYKXPTRAM-GMUIIQOCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.46, ALogP 3.74, HBA 4, HBD 4, PSA 121.88, QED 0.28
Compound (SMILES): O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FRJDODAXILSQRN-VOTSOKGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.45, ALogP 2.29, HBA 7, HBD 1, PSA 114.25, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(CC(=O)O)n(C)c1
InChIKey: MCXPJEOLAXQTFU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.62, ALogP 7.1, HBA 3, HBD 1, PSA 59.3, QED 0.2
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: OPZSFSBOEOXKKY-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 710.9, ALogP 4.27, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: ASYGQLSJYNDTKH-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCC(C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C
InChIKey: ZPFNZGWXQXTLGI-MPJDEDBMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.13
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LYIQNVKSTSEEEG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.52, ALogP 1.92, HBA 7, HBD 4, PSA 143.84, QED 0.35
Compound (SMILES): COc1cc(C)cc2c1Oc1ccc([C@H](CC(C)C)OC(C)=O)c(OC)c1C(=O)OC2
InChIKey: KCGSFIODCSTCQI-IBGZPJMESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 428.48, ALogP 5.13, HBA 7, HBD 0, PSA 80.29, QED 0.59
Compound (SMILES): CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIKey: GODBHXSVNOESLI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.58, ALogP 4.42, HBA 5, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIKey: WBPHAIFIMCCUJM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIKey: KKFUJDSVVBWNCK-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 515.63, ALogP 5.64, HBA 6, HBD 0, PSA 70.64, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: GOVFYIPWKUFSHK-UBBBDGBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 652.84, ALogP 3.35, HBA 7, HBD 5, PSA 133.82, QED 0.17
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(C)c1C
InChIKey: HWJYCCXNWRNFJW-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.52, ALogP 5.37, HBA 3, HBD 1, PSA 59.3, QED 0.38