lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: BYHSFJNWVLBCIM-YTYRTVNFSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1/C=CCCC1
InChIKey: KGGAJOWMYFTOQC-FMCGOZDLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.33, ALogP 4.19, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: ZNCDBRBMBIJVRT-REOHCLBHSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 279.05, ALogP -1.89, HBA 6, HBD 3, PSA 131.07, QED 0.59
Compound (SMILES): CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: FIVPIPIDMRVLAY-RBJBARPLSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.4, ALogP -0.3, HBA 6, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: HZQQKPOAORIYIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 3.7, HBA 6, HBD 2, PSA 101.45, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: UBGQQPPNOYSQQD-REOHCLBHSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 234.6, ALogP -2, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MFVUNOMUMRZZRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIKey: SNQRPZWKEMQXLW-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 214.18, ALogP -2.35, HBA 6, HBD 3, PSA 131.07, QED 0.52
Compound (SMILES): N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O
InChIKey: YUUMCVSQULVXBC-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.15, ALogP -2.66, HBA 6, HBD 3, PSA 131.07, QED 0.49
Compound (SMILES): N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O
InChIKey: IEBVITXSHAFLJR-VKHMYHEASA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 244.16, ALogP -2.14, HBA 7, HBD 3, PSA 161.32, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: PPGDECVBLABBED-REOHCLBHSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.05, ALogP -2.05, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CC(C)CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ONNFKCYTAUOSTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 384.51, ALogP 3.7, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16478
Assay: Displacement of [3H]kainate from human Ionotropic glutamate receptor ionotropic kainate 1 expressed in HEK293 cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: PIFUHBCTWDDLGY-WEVVVXLNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.3, ALogP 4.31, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: HEXQQYAWGOWNGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 3.18, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: WXHYEGIBJUBXKC-UOIQZMMFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 623.79, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
InChIKey: FFZXXMKWEGRDRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UKJAARKQBNAPHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 450.53, ALogP 4.46, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCNCCCNCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AFTYGKFAHDIZJA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DBQULVOZIKDPMG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LDCWRCFCYHTIGC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 580.67, ALogP 7.02, HBA 4, HBD 0, PSA 24.94, QED 0.14
Compound (SMILES): O=C1CN(CCOC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1
InChIKey: KSRAFZQYEJWAQE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OUCSEDFVYPBLLF-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 540.64, ALogP 6.79, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-BWAGFHJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C
InChIKey: FRPRNNRJTCONEC-STZQEDGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
InChIKey: NVIYCTHUJATAOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.57, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): CN(CCCc1ccccc1)CCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: WGJCAKQLYZFCSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.64, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.33
Compound (SMILES): Ic1cncc(OC[C@@H]2CCN2)c1
InChIKey: RKVRGRXOYDTUEY-QMMMGPOBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity On-target Cellular interaction (EDNRB-dependent phosphatidylinositol hydrolysis assay (CHO cells transfected with human EDNRBA)) EUB0000350a EDNRB
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZOVQSSMFGDAFDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.49, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AWHFBFFVXKIBQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in HEK cells expressing dopamine transporter
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.48, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.44
Compound (SMILES): CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: RNNCMVHNZGHSLY-ICTSCBFQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 544.65, ALogP 5.42, HBA 6, HBD 2, PSA 97.33, QED 0.35
Compound (SMILES): CN1CC(=O)N2c3ccccc3CC2C1=O
InChIKey: CZWSUGNXRDLMTC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 0.42, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CN1C(=O)c2cc3ccccc3n2C(=O)C1SSCc1ccccc1
InChIKey: WKLCOGRHVUZWEH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.27, HBA 5, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SSCc2ccccc2)N(C)C1=O
InChIKey: LHSHXLIQINTOOF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 4.28, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SC(C)=O)N(C)C1=O
InChIKey: NWIDTYTWZMPGPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 318.35, ALogP 1.98, HBA 6, HBD 0, PSA 68.61, QED 0.85
Compound (SMILES): COc1cccc2c1cc1n2C(=O)CN(C)C1=O
InChIKey: AWWNHAJYDMLWLA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.38, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): Ic1ccc(OC[C@@H]2CCN2)cn1
InChIKey: NJZWWEKGNJAWTP-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CN1CC(=O)n2c(cc3ccccc32)C1=O
InChIKey: CGPCCXIXLGOIDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.37, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): COc1cccc2c1CC1C(=O)N(C)CC(=O)N21
InChIKey: ZJOTVAYTCJHWQQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.42, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN1CC(=O)N2c3ccccc3CC2C1=O
InChIKey: CZWSUGNXRDLMTC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 0.42, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CN1C(=O)c2cc3ccccc3n2C(=O)C1SSCc1ccccc1
InChIKey: WKLCOGRHVUZWEH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.27, HBA 5, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SSCc2ccccc2)N(C)C1=O
InChIKey: LHSHXLIQINTOOF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 4.28, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): COc1cccc2c1cc1n2C(=O)CN(C)C1=O
InChIKey: AWWNHAJYDMLWLA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.38, HBA 4, HBD 0, PSA 51.54, QED 0.76
Compound (SMILES): CN1CC(=O)n2c(cc3ccccc32)C1=O
InChIKey: CGPCCXIXLGOIDA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.37, HBA 3, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): COc1cccc2c1CC1C(=O)N(C)CC(=O)N21
InChIKey: ZJOTVAYTCJHWQQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.42, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(C)no1
InChIKey: JUMAYBXZTMUVES-BENRWUELSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of human acetylcholinesterase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.35, ALogP 1.59, HBA 7, HBD 1, PSA 74.75, QED 0.36
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O
InChIKey: RQMVHMMHNNPHEW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.29, ALogP 2.48, HBA 5, HBD 3, PSA 94.83, QED 0.73
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4561 nM (pChEMBL 5.341000080108643)
Descriptors: MW 210.19, ALogP 1.21, HBA 5, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(OCc2ccccc2)cc1
InChIKey: YASPRBVZHKHORZ-JKSUJKDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 1.74, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCCCCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: KIWGOJFEYDUYQS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.82, ALogP 2.18, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: MISLYZFVZINWIX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.75, ALogP 0.47, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(F)cc1
InChIKey: UVFDACQGIMRIDY-IFDUXCRCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 605.77, ALogP 4.61, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): Nc1nc(O)c2ncn(COCCP(=O)(O)O)c2n1
InChIKey: MSHDORHYJZBNLS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 289.19, ALogP -0.73, HBA 8, HBD 4, PSA 156.61, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C(F)(F)F)n1-2
InChIKey: BEZCSEHUPFTOSA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.45, ALogP 4.42, HBA 6, HBD 0, PSA 80.45, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(C1=CC(=O)CC=C1Cl)=NC2
InChIKey: VYNHPZXQXPVVPF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.01, ALogP 4.29, HBA 7, HBD 0, PSA 80.45, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccccc1
InChIKey: YNGHYXGMXJPQIU-LHMIBRGYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.78, ALogP 4.47, HBA 7, HBD 3, PSA 144.66, QED 0.18
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1
InChIKey: DEZMRGBGTCKGOY-AKBJHRGISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 593.72, ALogP 4.02, HBA 7, HBD 3, PSA 153.89, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SCc1ccccc1)Cc1ccccc1
InChIKey: GFCDJOSRIBJPPT-AKBJHRGISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 609.79, ALogP 4.73, HBA 7, HBD 3, PSA 144.66, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SCc1ccccc1)C(C)C)Cc1ccccc1
InChIKey: OHSCMFHCLMFTFB-BPUKTADQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 595.76, ALogP 4.34, HBA 7, HBD 3, PSA 144.66, QED 0.18
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2C=CC(O)C(C(=O)O)O2)C=C[C@H]3[C@H]1C5
InChIKey: JRUSFQONCCTPAF-NQCIHXGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.45, ALogP 0.95, HBA 7, HBD 3, PSA 108.69, QED 0.61
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
InChIKey: QZIXJLSOJNMYMO-ICFOKQHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro reversible inhibition of eel acetylcholinesterase.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.42, ALogP 2.95, HBA 7, HBD 1, PSA 74.75, QED 0.37
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc2ccccc2c1
InChIKey: RGNRNPIPRYODKL-QWHCGFSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.29, ALogP 1.32, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CGAZROFVKJRMSR-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.32, ALogP 1.97, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIKey: CTRLDMFOIYQMMB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.51, ALogP 3.97, HBA 6, HBD 0, PSA 80.45, QED 0.32
Compound (SMILES): CCN(CC)[C@@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-PSDIUHPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): CC(C)C[C@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: KFUDVDYAUFCMJF-GCWKIBILSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 771.9, ALogP 7.2, HBA 7, HBD 3, PSA 132.06, QED 0.08
Compound (SMILES): CC(C)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: VRGJZCRIOPQCGQ-XIJSCUBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 623.7, ALogP 4.97, HBA 6, HBD 3, PSA 122.83, QED 0.21
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1
InChIKey: NLSRNAKLMOECQH-JWZAWPKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.48, ALogP 1.22, HBA 6, HBD 7, PSA 221.14, QED 0.12
Compound (SMILES): CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)[C@H](C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]
InChIKey: KVYYUWDRGXCXTD-ABJYFPSCSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity towards enkephalinase (metalloendopeptidase, E.C.3.4.24.11) of human
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 577.62, ALogP 1.27, HBA 7, HBD 8, PSA 203.11, QED 0.11
Compound (SMILES): COc1ccc([C@@H]2C[C@H](C(=O)NO)NC2=O)cc1
InChIKey: SAEHHNLETPZCLQ-VHSXEESVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 250.25, ALogP 0.17, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JGQGGIXOLDAQPJ-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.33, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.29
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: CMMNDFAEJOVKBM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.94, ALogP 4.23, HBA 6, HBD 0, PSA 80.45, QED 0.31
Compound (SMILES): COCCOCCO[C@H](NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: ASFQBMCEHHGOIW-KRCIHTBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 755.86, ALogP 5.23, HBA 9, HBD 3, PSA 150.52, QED 0.07
Compound (SMILES): COC(=O)[C@H](NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: HTHYSGSRRIKEQH-CJZYSFCQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 695.76, ALogP 4.76, HBA 8, HBD 3, PSA 149.13, QED 0.14
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2CCCC(C(=O)O)O2)C=C[C@H]3[C@H]1C5
InChIKey: YTPAEHLZZISJOD-IHKLHDCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 413.47, ALogP 2.2, HBA 6, HBD 2, PSA 88.46, QED 0.73
Compound (SMILES): Cc1cc(OP(=O)(O)O)cc(C)c1CCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZQSAQWQWYHQGAI-WCSIJFPASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 588.55, ALogP 1.75, HBA 6, HBD 7, PSA 221.14, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccc2ccccc2c1
InChIKey: AGYTWOTXQVVRFL-YTXJACINSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 686.66, ALogP 3.68, HBA 6, HBD 7, PSA 221.14, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1cccc2ccccc12
InChIKey: WLRBYRSOMOOHFX-YTXJACINSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 686.66, ALogP 3.68, HBA 6, HBD 7, PSA 221.14, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccccc1
InChIKey: MWDZTGQUXWUZTJ-SDMRFKEVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 636.6, ALogP 2.53, HBA 6, HBD 7, PSA 221.14, QED 0.1
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: XHQJYOVRCNEYKT-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.3, ALogP 1.24, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1cccc(Oc2ccc(F)cc2)c1
InChIKey: CNFIFPZUBUFKIB-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.31, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Cc1cccc2c(CC(=O)O)nn(Cc3nc4c(ccc5ccccc54)s3)c(=O)c12
InChIKey: IWLUCNVYVFGYLC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.47, ALogP 4.14, HBA 6, HBD 1, PSA 85.08, QED 0.48
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(ccc4ccccc43)s2)c(=O)c2ccc(Cl)cc12
InChIKey: QNAYWPPENIEFMQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.89, ALogP 4.49, HBA 6, HBD 1, PSA 85.08, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XHCLWVXXCNVQTL-UFYCRDLUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 444.55, ALogP 2.19, HBA 5, HBD 5, PSA 115.73, QED 0.36
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1
InChIKey: GNMQONOQCCJUIP-CRXFJISLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.41, ALogP 2.74, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: TUIHSDQRXNNCLL-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: JUKIVZUCZPNASX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.05, ALogP 6.8, HBA 6, HBD 0, PSA 48, QED 0.24
Compound (SMILES): Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=NC2
InChIKey: KJZJHABCRCESGN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.7, ALogP 4.25, HBA 5, HBD 0, PSA 43.07, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)OC2
InChIKey: DBDRVZPLYRUKRB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.48, ALogP 3.98, HBA 6, HBD 0, PSA 77.32, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)ccc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: PKJFVZVXBKKWNC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496, ALogP 5.01, HBA 7, HBD 0, PSA 65.07, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CC(C)(C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: YJPXFFZKJNNBRB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.07, ALogP 5.71, HBA 6, HBD 0, PSA 63.38, QED 0.31
Compound (SMILES): CN(CCO)C1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: XPCYGKNGEFHXCZ-UKGGWICRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.76, ALogP 2.54, HBA 6, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: UTFKXDKDOCZUEV-ZTFGCOKTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.49, ALogP 3.89, HBA 3, HBD 2, PSA 83.47, QED 0.55
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)NC2
InChIKey: SBAVKRAMGZJICN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.5, ALogP 3.56, HBA 6, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2O
InChIKey: GTTQCZXVNFENHV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.05, ALogP 5.65, HBA 8, HBD 1, PSA 85.3, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCC34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: GNTFXSAAQPPTCU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 524.05, ALogP 5.61, HBA 6, HBD 1, PSA 72.17, QED 0.35
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1cc([N+](=O)[O-])ccc1Cl)=NC2
InChIKey: ZGOLFSBKQWUIOD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 543.01, ALogP 4.88, HBA 8, HBD 0, PSA 106.52, QED 0.21
Compound (SMILES): Cc1nnc2nc(-c3ccccc3F)c3cc(C#CCN4C(=O)c5ccccc5C4=O)ccc3n12
InChIKey: RQIZUSPLFBIPST-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.46, ALogP 4.04, HBA 6, HBD 0, PSA 80.46, QED 0.29
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
InChIKey: UPALIKSFLSVKIS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human FTO assessed as reduction in enzyme-mediated demethylation of m6A-ssDNA incubated for 2 hrs by PAGE analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 283.33, ALogP 1.58, HBA 4, HBD 1, PSA 66.64, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIKey: WEGFPERYBLWOHU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.48, ALogP 3.71, HBA 6, HBD 0, PSA 80.45, QED 0.33
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2C
InChIKey: ZIJDJRBEHTWHFS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.08, ALogP 6.72, HBA 7, HBD 0, PSA 65.07, QED 0.17
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(C1=CC(=O)CC=C1Cl)=NC2
InChIKey: PCONRWPLDUGBPX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.05, ALogP 5.48, HBA 8, HBD 0, PSA 82.14, QED 0.21
Compound (SMILES): CCc1ccc([C@H]2CCN(C)CC2C(=O)OC)cc1
InChIKey: PVNKREHVUHDWNO-GICMACPYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by dopamine transporter of rat striata synaptosomes
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 261.37, ALogP 2.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GOLABEZEQYPTTR-SDHOMARFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.69, ALogP 3.76, HBA 5, HBD 4, PSA 95.5, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIKey: AEKAXOFUKMZAOP-ADIDXWPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 737.84, ALogP 5.93, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=NC2C
InChIKey: QTDCBFOPKBGSIW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.72, ALogP 4.81, HBA 5, HBD 0, PSA 43.07, QED 0.5
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2
InChIKey: RXZCBHFVZPGSRR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.5, ALogP 3.84, HBA 6, HBD 0, PSA 72.61, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)n(CCN(C)C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: PPERRSXIJAPWBD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.11, ALogP 3.73, HBA 10, HBD 0, PSA 90.31, QED 0.29
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c(=O)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: RNSNEJVQHZFMQU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.01, ALogP 3.71, HBA 9, HBD 0, PSA 87.07, QED 0.33