lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OC(C)C(C)O1
InChIKey: WJTKWTNPJRXMJF-ZUEUCICOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 532.68, ALogP 4.24, HBA 7, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2Cc3ccccc3C2)CC1
InChIKey: VMQXRAQBUYWEOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.85, ALogP 4.81, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C[C@H]1CCC[C@H](/C=C/[C@@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@@H]32)N1C
InChIKey: MYEVCMOLMLFGOC-FVTIIWQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The compound was tested in vitro for binding activity against M2 muscarinic receptor in homogenates of the brainstem of rat using [3H]quinuclidinyl benzilate (QNB) as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CCC)(C(=O)O)CC2
InChIKey: JHPUSZOXXQWTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.62, ALogP 7.23, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCC1=O
InChIKey: IWEQMCSDVPZVMA-UMTXDNHDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 515.65, ALogP 3.33, HBA 6, HBD 1, PSA 99.62, QED 0.43
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(C2CCC3CCCCC3C2)CC1
InChIKey: SRTQOYUOPOJCLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.48, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)CCC
InChIKey: UNLIOLURVUTCAJ-MQEQUMSDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@H](c3ccccc3)N12
InChIKey: SWJWVTBKVUVWHZ-OXJNMPFZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.01, QED 0.66
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: VWFYUDHZTCZXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)NC2=Nc3cccc(Cl)c3CN21
InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 235.67, ALogP 1.66, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC/C=C(/C)CC
InChIKey: TZBHBTKNWHQRCI-ISBQNQPQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.68, ALogP 5.45, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccccc2)n1
InChIKey: LGGCVBYRHZRRGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccn1C
InChIKey: PTWHEHNWQHTLPY-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 511.66, ALogP 4.28, HBA 6, HBD 1, PSA 84.24, QED 0.43
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1
InChIKey: DFLAPVBZDYTXNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1
InChIKey: BNYWEVINFWDOAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1
InChIKey: NXCANDNCIVGFFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
InChIKey: REPLEBPTHZQCFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: PJKWYBIJVPNFJI-FBLLAGFSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.59, ALogP 4.44, HBA 4, HBD 4, PSA 111.29, QED 0.13
Compound (SMILES): Oc1ccc(CCc2cc(O)cc(O)c2)cc1
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 247000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 230.26, ALogP 2.59, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
InChIKey: GNMAMXURTVIVSJ-IDJIOEGCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 516.68, ALogP 4.66, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCC1OCCO1
InChIKey: XTWOCKNOYHCLDP-UMTXDNHDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 518.65, ALogP 3.86, HBA 7, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1
InChIKey: CVNBITYLPWBHNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H]1CCC[C@H](/C=C/[C@H]2[C@H]3COC(=O)[C@H]3C[C@H]3CCCC[C@@H]32)N1C
InChIKey: MYEVCMOLMLFGOC-QQZNOUBOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The compound was tested in vitro for binding activity against M2 muscarinic receptor in homogenates of the brainstem of rat using [3H]quinuclidinyl benzilate (QNB) as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.5, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-QSEAXJEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonist activity at ETA receptor in rat MMQ cells assessed as inhibition of phosphatidylinositol hydrolysis by myo-[3H]inositol radioactivity based assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1
InChIKey: XGJYIOOHALZHGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCc4ccccc4C)cc3)[C@@H](C(=O)NO)[C@@H]2C)cc1
InChIKey: UTQLDSRMYUQUPD-HFZDXXHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 573.69, ALogP 2.84, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JKTMKXOTSKFHNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1Cl
InChIKey: CAGLPTUMBKISRZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.82, ALogP 2.64, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CCCN(CCC)C1CCc2cc3c(C=O)c[nH]c3cc2C1
InChIKey: UQEPLPAEGWFYQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(Cl)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: KVOLROGRUDJPRI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.92, ALogP 6.32, HBA 6, HBD 1, PSA 109.94, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCCS1(=O)=O
InChIKey: IUHPLTLPROXJSB-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 2.74, HBA 7, HBD 1, PSA 116.69, QED 0.42
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1ccsc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: SWOBCLGSVXXLQF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)
Measurement: Ki > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1
InChIKey: BMDGJYAVKVPSJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1
InChIKey: CVAPXJCGJFOSDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F
InChIKey: PLUWMEIYYZQPRH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.37, ALogP 3, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: VLLUXNYOVSHCHO-SNAWJCMRSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): C1=C(c2cc3ccccc3o2)C2CCN1CC2
InChIKey: AYQKIBOBFAZBCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc(-c5ccccc5)ccc4o3)c1)C2=O
InChIKey: YCYGKLUZBVEGOM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.45, ALogP 5.66, HBA 5, HBD 1, PSA 100.71, QED 0.35
Compound (SMILES): CNC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: SECRJGGEIYJCOI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 223.32, ALogP 0.75, HBA 2, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O
InChIKey: MJSXSLBYCSPRHR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 476.53, ALogP 3.53, HBA 7, HBD 2, PSA 111.55, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(O)c2)cc(OC)c1
InChIKey: UQIWTPQGJCCTPA-SNAWJCMRSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3cc(-c4ccc(F)cc4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: PFSGUWVRLIHGSM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.46, ALogP 5.81, HBA 6, HBD 1, PSA 109.94, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1
InChIKey: ZUISPZKCFZDABE-YZIHRLCOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.62, ALogP 3.47, HBA 7, HBD 1, PSA 97.77, QED 0.44
Compound (SMILES): CN1CCC(C#N)(c2cccc3ccccc23)CC1
InChIKey: KJGHRSCIVZCKKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Cc1ccc(C2(C#N)CCN(C)CC2)cc1
InChIKey: UWFQWENRHDTJQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 214.31, ALogP 2.48, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: GSIJHAPSLLZVLP-RGEXLXHISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.48, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1
InChIKey: XKVNWOVCWRDXSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cc(-c4cccc(F)c4)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: DXRUBIVROOPRHO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.46, ALogP 5.81, HBA 6, HBD 1, PSA 109.94, QED 0.3
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC(CC)CC
InChIKey: AMHZRTOQHFYHET-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.34
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC(C)CC
InChIKey: SCDPEFZDCHRATC-MQEQUMSDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCOC(=O)C1(c2ccc(F)cc2)CCN(C)CC1
InChIKey: CHOQGLPFQOQESN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter (SERT)
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: MTAAXYMQPQSRMP-HAHDFKILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.46, ALogP 4.27, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: QTSXBXHUMJOMMU-QFEZKATASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.58, ALogP 5.87, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CC(C)(C)c1onc(O)c1CC(N)C(=O)O
InChIKey: PIXJURSCCVBKRF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)[C@@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KJAGKRRPTJZCHT-SJORKVTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCO1
InChIKey: ABQDXGJXZPQJDX-FTLVJZLWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.65, ALogP 4.27, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccco1
InChIKey: YHYMYRBRFGRZEN-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 498.62, ALogP 4.54, HBA 6, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIKey: HSKSXVIDFRFRQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 5.89, HBA 5, HBD 1, PSA 74.22, QED 0.39
Compound (SMILES): NC1CCc2cc(O)c(O)cc2[C@H]1c1ccccc1
InChIKey: RMBSJLJLHHNREK-FQNRMIAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro receptor binding affinity against Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: LFWCJABOXHSRGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from ETA receptor (unknown origin) expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 577.58, ALogP 2.39, HBA 13, HBD 3, PSA 200.11, QED 0.21
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCOCC1
InChIKey: AOYNZEMYNLSHBX-FMGHJNRGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.68, ALogP 4.52, HBA 6, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncco1
InChIKey: DSGGUAOBWFVWOV-YZIHRLCOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 3.93, HBA 7, HBD 1, PSA 105.34, QED 0.44
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccoc1
InChIKey: XXEAMYVAIRZBEQ-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 498.62, ALogP 4.54, HBA 6, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: DMHJQMGELZSRPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.69, ALogP 6.24, HBA 7, HBD 1, PSA 108.36, QED 0.24
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1SCCS1
InChIKey: CJBDUYWFKOIDFK-YZIHRLCOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 536.76, ALogP 4.9, HBA 7, HBD 1, PSA 79.31, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1
InChIKey: DUPDECLTLXSMKU-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.68, ALogP 4.1, HBA 7, HBD 1, PSA 97.77, QED 0.41
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: YMKPESJKPYHAOX-QZTJIDSGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 265.36, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCC(C)C
InChIKey: KRZDQCFUWCIWSL-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.67, ALogP 5.14, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): C/C=C/CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LJAJVLFIUBQRPL-WZIUVIDRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by measuring its ability to displace [125I]ET1 from prolactin secreting rat pituitary cells(MMQ)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@@H]21
InChIKey: ZVYYLBROTSFWHI-WBVHZDCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N
InChIKey: LQEGZASPPAQUNS-KUCMJJRQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 821.08, ALogP 2.57, HBA 10, HBD 7, PSA 224.01, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCC[N+](C)(C)C)C(=O)NCc1cnc(C)nc1N.[Cl-]
InChIKey: XLTKWRONBZSSRI-FCCZITBLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 795.06, ALogP 2.44, HBA 9, HBD 7, PSA 217.53, QED 0.08
Compound (SMILES): C#CC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GFGIGWKDEBZVMT-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.46, ALogP 4.34, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC1OC(SCN)C(O)C(O)C1O
InChIKey: ICTFAEXWYAJZLB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase in bovine epididymis at PH of 6.5; Competitive Inhibition type
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 209.27, ALogP -1.54, HBA 6, HBD 4, PSA 95.94, QED 0.41
Compound (SMILES): CC(=O)O[C@@H](C(C)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C)Cc1ccccc1
InChIKey: DGVFARJQZZGNCE-RYSMOFDKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.52, ALogP -0.22, HBA 10, HBD 6, PSA 217.35, QED 0.2
Compound (SMILES): CCCCCCCCCCCCN
InChIKey: JRBPAEWTRLWTQC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 185.35, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): C/C=C(\C)CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: BCPQVTLHLOKUSN-ZFCIAJOFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CCCCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: VISZBFCVBJBRBV-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.64, ALogP 4.89, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): C=C(C)CCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LKBRIPNKLIPOEQ-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 486.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): C=CCCC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: YTYSAJVCFCWJDA-TVZXLZGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.31
Compound (SMILES): C/C=C\CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: LJAJVLFIUBQRPL-LVGQNUMMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CCCN(C)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccccc3)ccc2o1
InChIKey: GBONRZAYEPNOIB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.57, ALogP 6.51, HBA 6, HBD 1, PSA 103.95, QED 0.24
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1C(C)(C)CCCC
InChIKey: KZTRFAGJQXEMHL-GDKKVTFASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 502.7, ALogP 5.53, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): O=C1CNC(=O)N1CC#CCN1CCCC1
InChIKey: KKKHJOFUUPJCNK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP -0.36, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=CN1CCN(CC#CCN2CCCC2)C1=O
InChIKey: SVBMFZQZSJVEJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 235.29, ALogP -0.02, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.13, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCCCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: QQIBFLKIYAKNQM-BHYZAODMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 619.74, ALogP 5.81, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](C)[C@@H](c3ccccc3)N12
InChIKey: SWJWVTBKVUVWHZ-UZLBHIALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.47, ALogP 4.49, HBA 6, HBD 0, PSA 55.01, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC=C1CC1
InChIKey: FBEOFKAHZVXIHK-QSEAXJEQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 4.81, HBA 5, HBD 1, PSA 79.31, QED 0.4
Compound (SMILES): COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: The binding affinity at the Dopamine receptor D3 determined using [3H]spiperone
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: SHIBSTMRCDJXLN-KCZCNTNESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.52, ALogP 2.58, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCCC(F)(F)F
InChIKey: XJOKWONNLCTIIF-TYBLODHISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 528.61, ALogP 5.44, HBA 5, HBD 1, PSA 79.31, QED 0.32
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl
InChIKey: LGRVHISBHOARSB-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: KSUQVCWZKHNZTR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.37, ALogP 4, HBA 6, HBD 1, PSA 109.94, QED 0.5
Compound (SMILES): CNC(=O)N(C)CC#CCN1CCCC1
InChIKey: TXMQVJDFFQKGSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 209.29, ALogP 0.36, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
InChIKey: IVSSCLNOPSKRLX-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CCCOC1=Nc2c(ncn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
InChIKey: JXRGBAIKUGLKHS-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: XPMZVZSLPMEDJA-VEEOACQBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 605.72, ALogP 5.42, HBA 4, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)NCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FUWKALSZHXSYKK-DGPALRBDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 591.69, ALogP 5.38, HBA 4, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
InChIKey: IVSSCLNOPSKRLX-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor from rat striata
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 3.97, HBA 6, HBD 0, PSA 55.01, QED 0.67
Compound (SMILES): c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DOOCQHQHBHNOGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 202.26, ALogP 2.42, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: QLXYLIUKJHHXQH-VPWPSGNNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 694.77, ALogP 3.19, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): COc1ccccc1CC[C@H](CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PPRNBKQKXZPFHI-JOMNFKBKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCCNc2ccccn2)=CCc2ccccc21
InChIKey: HXARURWAKJJNNF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.51, ALogP 3.91, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12
InChIKey: BXHKUQJOWIKKIH-LNDVOCBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.76, ALogP 4.05, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VXEAQOOPZOMMSG-UHSQPCAPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 577.66, ALogP 5.7, HBA 4, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: MFAFAEJTFBGXMU-SJWYQIPUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 752.96, ALogP 2.97, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: QFLMAWWUGVKQOP-KZLGYGLBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 722.93, ALogP 3.69, HBA 8, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: ROYKKXNENWERFL-ZJEVERBASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: IJCHNOXSWVSDOP-WITQEOTBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.99, ALogP 4, HBA 10, HBD 7, PSA 217.89, QED 0.11
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: BFUDPJYARCDXIH-LQESXMAWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.74, ALogP 3.65, HBA 9, HBD 5, PSA 197.12, QED 0.16