lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: WRQSPUBXUINRNJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.42, ALogP 3.2, HBA 9, HBD 1, PSA 133.66, QED 0.32
Compound (SMILES): Nc1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: UNGYPXFMYYJLOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.41, ALogP 2.87, HBA 7, HBD 2, PSA 107.31, QED 0.46
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: MYUHETHGBWSZDG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 560.53, ALogP 4.44, HBA 10, HBD 0, PSA 141.94, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2F)n1-c1cccc(C(=O)O)c1
InChIKey: LMAMMJVHMUTAAF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cccc(C(=O)O)c1
InChIKey: XDPVBRZHAPBMEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.31, ALogP 6.91, HBA 3, HBD 1, PSA 51.46, QED 0.3
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VCEPPNSBQSPVQM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.59, ALogP 2.52, HBA 6, HBD 4, PSA 137.07, QED 0.44
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IVSHHGXLATWYOM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.62, ALogP 2.91, HBA 6, HBD 4, PSA 137.07, QED 0.38
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)cc2n(C)c1=O
InChIKey: SUOKLDPUHYJDKC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 8888 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.58, ALogP 1.88, HBA 7, HBD 1, PSA 100.41, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: HPNVPNMXIAKMOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.58, ALogP 1.88, HBA 7, HBD 1, PSA 100.41, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)cc2n(CC)c1=O
InChIKey: WMFFSBWHZODQOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 539.63, ALogP 2.84, HBA 7, HBD 1, PSA 100.41, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: JNSQQZAEQIEADH-JYRVWZFOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.32, ALogP 3.28, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: JVYYPXLIZVPGAD-GHXNOFRVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: BHFPIPOWNHCUDR-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.37, ALogP 3.13, HBA 5, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIKey: HNUSJOUJWWUCHW-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.26, ALogP 4.11, HBA 6, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: WDMUMCYYKPXDEM-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.36, ALogP 3.05, HBA 7, HBD 2, PSA 105.61, QED 0.38
Compound (SMILES): NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: UUUCKSPURQXDKV-YIPNQBBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CN(C)Cc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: QWPLFZWMOLKQEI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 380.88, ALogP 4.72, HBA 4, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(-c3ccsc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: GJQTXTVYIOQFCT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.57, ALogP 7.46, HBA 4, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc([S@+](C)[O-])cc2)o1
InChIKey: RZDNFEBTJXOTQW-SANMLTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.29, ALogP 5.05, HBA 4, HBD 0, PSA 62.5, QED 0.54
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCC(N3CCCCC3)CC2)ccc2c1CCCC2
InChIKey: RMTMVSAWPQDVLL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.76, ALogP 4.82, HBA 6, HBD 3, PSA 101.98, QED 0.36
Compound (SMILES): C[C@H]1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)O)c21
InChIKey: KZALYMKORCVHMR-NSHDSACASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4c(N)cccc4n3c2=O)cc1
InChIKey: AJAKSDKKOWTRGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.37, ALogP 1.58, HBA 8, HBD 2, PSA 116.54, QED 0.53
Compound (SMILES): NC(CCSc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: QUJLHAVNMCCTSQ-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.29, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2cccc(OC(F)F)c2)n1-c1cccc(C(=O)O)c1
InChIKey: HVAVQRKAUBJBIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.35, ALogP 7.09, HBA 4, HBD 1, PSA 60.69, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2Cl)n1-c1cccc(C(=O)O)c1
InChIKey: FMZFLCWUTOBQHB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 496.79, ALogP 7.15, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2cccc(Cl)c2)n1-c1cccc(C(=O)O)c1
InChIKey: VLADTVUWBGOATR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.79, ALogP 7.15, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): O=C(NCCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SKNTVGOLYAJKMR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.65, ALogP 4.06, HBA 5, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): CCN(CC)CCOC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TZULBJXWFPUTCO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.59, ALogP 3.95, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5F)CC4)cc3)cc2n(C)c1=O
InChIKey: JIWPLUAJEDDMGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.57, ALogP 2.02, HBA 7, HBD 1, PSA 100.41, QED 0.43
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WVCKPHZTZFNJBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 572.49, ALogP 2.5, HBA 7, HBD 1, PSA 100.41, QED 0.4
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc4c(c3)OCO4)o2)S1
InChIKey: OBARDFKYNXOLOA-MLPAPPSSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.31, ALogP 3, HBA 6, HBD 1, PSA 77.77, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccoc3)o2)S1
InChIKey: GDSKTIXCDDUTAL-YHYXMXQVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.26, ALogP 2.86, HBA 5, HBD 1, PSA 72.45, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])o3)o2)S1
InChIKey: FHOWHRLSXRJEGB-UITAMQMPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.26, ALogP 2.77, HBA 7, HBD 1, PSA 115.59, QED 0.53
Compound (SMILES): CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: FZTXBRKPIRTQCY-QEGDFHJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 653.82, ALogP 3.8, HBA 6, HBD 4, PSA 136.71, QED 0.2
Compound (SMILES): CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: OXNIXFINCUNSFG-BECIOFCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 667.85, ALogP 4.19, HBA 6, HBD 4, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: SRYUGNXSYKZULC-JDRBWAEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 681.88, ALogP 4.58, HBA 6, HBD 4, PSA 136.71, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: DGZGORIQGMCMGV-BECIOFCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 683.85, ALogP 3.17, HBA 7, HBD 5, PSA 156.94, QED 0.15
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC1CCSS1
InChIKey: DPKRZECBZUCROC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.67, ALogP 4.13, HBA 7, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CN1C(C)(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1(C)C
InChIKey: GRJIKPWOWUZNJG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 499.68, ALogP 5.13, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
InChIKey: KZILFSJXWYKWMG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.77, ALogP 3.15, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4ccccc4n3c2=O)cc1
InChIKey: DHZCLDQSLBMBBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.35, ALogP 2, HBA 7, HBD 1, PSA 90.52, QED 0.61
Compound (SMILES): CC(=O)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: GTBLPAHUIUOYOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.32, ALogP 1.9, HBA 8, HBD 1, PSA 124.43, QED 0.44
Compound (SMILES): NC(CCSCCSCC(=O)O)C(=O)O
InChIKey: GLHASHYRALJEQT-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 253.34, ALogP 0.34, HBA 5, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(OC(F)(F)F)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: TVXZFAKLQPBVOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.34, ALogP 7.39, HBA 4, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2F)n1-c1cccc(C(=O)O)c1
InChIKey: SDKMTPJANDIRSE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 480.33, ALogP 6.63, HBA 3, HBD 1, PSA 51.46, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: FWTNZBPYDXKZTN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.79, ALogP 7.15, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)n1-c1cccc(C(=O)O)c1
InChIKey: WOXZLWHYRUALMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.23, ALogP 7.8, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): CCN(CC)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YAGUTTXULHSLEC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.64, ALogP 4.5, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: IQQXLNKUMMWHMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.5, ALogP 1.15, HBA 7, HBD 2, PSA 118.85, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)s5)CC4)cc3)cc2n(C)c1=O
InChIKey: IPPJNUFPGUBGGY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 5249 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.06, ALogP 2.45, HBA 8, HBD 1, PSA 100.41, QED 0.42
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccncc5)CC4)cc3)cc2n(C)c1=O
InChIKey: NZYKURUSWHZVOV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.58, ALogP 1.13, HBA 8, HBD 1, PSA 113.3, QED 0.45
Compound (SMILES): CCN(CC)CC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DLHNFFSTMNJAOX-UKTHLTGXSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NMAZHERCXXOERD-AWNIVKPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.64, ALogP 5.2, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): N#Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: NPCCZSIFYWKTIW-MLPAPPSSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.31, ALogP 2.85, HBA 6, HBD 2, PSA 103.33, QED 0.83
Compound (SMILES): CCN(CC)CCCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DPRJLBFCINVSSP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.65, ALogP 5.12, HBA 4, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): CN(C)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: UZIJLYDOBZBSGH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.54, ALogP 3.56, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)OCC)c(-c2ccccc2)[n+](C)c1C
InChIKey: XIYWKFCGSCFGAW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.44, ALogP 3.4, HBA 4, HBD 0, PSA 56.48, QED 0.59
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1
InChIKey: KTSBDIPORAODJT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.54, ALogP 4.37, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: HWAQFAYMDQZQES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 553.71, ALogP 4.23, HBA 8, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): COc1cc(C)c(Sc2cnc(Nc3cc(C)cc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: UWSAYPXXZRHDTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.67, ALogP 4.67, HBA 8, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): CN1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RYNPLYXLRUHYEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.6, ALogP 3.96, HBA 5, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: HXQLTRSIZRSFTR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.33, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: ORCGTMODRHXXRZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.36, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: BUWBVEJQFXVJCT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 2.75, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: KTKFGKLOHICPDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): NC(CCSCCCCP(=O)(O)O)C(=O)O
InChIKey: HXBDZSMUIRKCJX-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.27, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: GTOHPDRFIIYBBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 480.33, ALogP 6.63, HBA 3, HBD 1, PSA 51.46, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)c(F)c2)n1-c1cccc(C(=O)O)c1
InChIKey: TVWGGPOEWNSCFI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PBVCAJNWNZOHDS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 473.6, ALogP 3.73, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): CCN(CC)CCCC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LUWZTQWBLZBDQU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.62, ALogP 4.12, HBA 5, HBD 3, PSA 115.81, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCOc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: ZSQIRYGBBDFTRD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.5, ALogP 0.98, HBA 8, HBD 2, PSA 128.08, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: HJNBLTDLLWYNHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.62, ALogP 2.18, HBA 7, HBD 2, PSA 109.2, QED 0.42
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3)o2)S1
InChIKey: JDXZYRMTBWZRKH-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2\SC(=O)NC2=O)o1
InChIKey: KSBRXTQOZDUEGL-JYRVWZFOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.32, ALogP 3.28, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)S1
InChIKey: UKOAKDJZVZQHAH-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.74, ALogP 3.92, HBA 4, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): CC(/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIKey: YGCWKCNJSBGPQP-SEYXRHQNSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 454.59, ALogP 4.56, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CC(/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)N1CCCC1
InChIKey: ZEYSIAGZLAHZDH-HJWRWDBZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.58, ALogP 4.7, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(OC(F)(F)F)ccc3O)o2)S1
InChIKey: SBGSKEOYYYCTJW-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.29, ALogP 3.87, HBA 6, HBD 2, PSA 88.77, QED 0.8
Compound (SMILES): Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: CMZIHVRMPLWUAZ-QPEQYQDCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.32, ALogP 3.28, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(O)ccc3O)o2)S1
InChIKey: VCBZVSWEFHPAJX-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.3, ALogP 2.68, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CCN(CC)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TUAIGDMLWFUGBM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.6, ALogP 4.65, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): CN(C)CC1CC1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RQPHHSMTRPXWJL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.54, ALogP 3.87, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KEOFEPBQPNRHDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): COCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1
InChIKey: NQJICWCKADTPEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.69, ALogP 4.31, HBA 8, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIKey: ROWNFEBZZBSCLU-MRXNPFEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.45, ALogP 4.29, HBA 4, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FNDQFOCGSSQYSF-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KEZWZCZPOVYKBN-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIKey: XEGVCTLTXFUGRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 583.65, ALogP 7.1, HBA 4, HBD 1, PSA 66.06, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)CC1
InChIKey: ICLTWMGTAQDABY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.63, ALogP 3.74, HBA 7, HBD 1, PSA 74.77, QED 0.68
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIKey: AAFLHABTMIJIEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.68, ALogP 2.81, HBA 8, HBD 1, PSA 95.08, QED 0.58
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NC2CCN(Cc3ccccc3)CC2)ccc2c1CCCC2
InChIKey: AFHQKAWVFLMXIB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 519.67, ALogP 5.14, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc([S@+](C)[O-])cc2)o1
InChIKey: NFRYFKOUAODBAF-SANMLTNESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.83, ALogP 4.94, HBA 4, HBD 0, PSA 62.5, QED 0.59
Compound (SMILES): CCCc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: LZDCSXYOKAIIJO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.38, ALogP 3.14, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIKey: GUFYXBDBRAROGG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 3.53, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIKey: CXPIFTCBANXJNX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of AP-M
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
InChIKey: JYNUREYKNAJNLW-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by mouse vas deferens assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1ccccc1COc1ccc(Br)cc1-c1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: VDMWIBFYFUKLAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.37, ALogP 6.8, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2cc(F)ccc2F)n1-c1cccc(C(=O)O)c1
InChIKey: NBJRKAOGAPSTOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): CN1CCC(N2CCCC2CCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: AZWPJUJCAJYRBJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.73, ALogP 4.43, HBA 6, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PGXQGVHNPOQAGX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.61, ALogP 3.88, HBA 5, HBD 3, PSA 115.81, QED 0.5
Compound (SMILES): O=C(CCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QHPCTGHAHJBCFJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.63, ALogP 4.27, HBA 5, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): CN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: QPCPYQIVVUXWAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.64, ALogP 2.52, HBA 7, HBD 1, PSA 100.41, QED 0.42
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: BZIYNOFERKYDGM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 493.59, ALogP 1.74, HBA 7, HBD 1, PSA 100.41, QED 0.46
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3F)o2)S1
InChIKey: MXGFJLBMPZXDJO-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.29, ALogP 3.41, HBA 4, HBD 1, PSA 59.31, QED 0.86
Compound (SMILES): CCN(CC)C(C)/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VTQLLWQJNSFYDS-PFONDFGASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.61, ALogP 4.81, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(CC)C(C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SVEYIEQULKKJJJ-KHPPLWFESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.6, ALogP 4.95, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3O)o2)S1
InChIKey: LHLYMMBFSIKWMS-WDZFZDKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.29, ALogP 2.88, HBA 7, HBD 2, PSA 122.68, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1
InChIKey: AEGDYADXTPTSAK-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.31, ALogP 2.67, HBA 6, HBD 3, PSA 116.84, QED 0.74
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: XHQMRBIQONBIFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.38, HBA 10, HBD 2, PSA 137.29, QED 0.27
Compound (SMILES): CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: SWGQDPWKPYZEEH-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.41, ALogP 4.37, HBA 3, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC/N=C(/C)S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: GJAQQMZSKNATJW-LXIYAGRQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2149.58
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: QTYFABXBYBNUEU-MLCQCVOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.59, ALogP 0.59, HBA 6, HBD 4, PSA 159.06, QED 0.41
Compound (SMILES): CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1
InChIKey: MTTGKUZGRFVEOS-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 453.45, ALogP 4.29, HBA 4, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)C3CC3C(=O)O)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: FTMLRRDOVOHUFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.62, ALogP 2.57, HBA 8, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): CNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)[nH]1
InChIKey: KBIXYYWXSZPVEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.63, ALogP 3.38, HBA 8, HBD 3, PSA 108.58, QED 0.43
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc([S+](C)[O-])cc2)o1
InChIKey: OTLLZHXQRRNIOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.38, ALogP 4.42, HBA 4, HBD 0, PSA 62.5, QED 0.63
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc([S+](C)[O-])cc2)o1
InChIKey: NFRYFKOUAODBAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.83, ALogP 4.94, HBA 4, HBD 0, PSA 62.5, QED 0.59
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2)ccc2ccccc12
InChIKey: KIYWIXCUCALPGQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.35, ALogP 3.48, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIKey: RRXVUYHFDBLTEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.39, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIKey: KNVMNIVKKSUNLC-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by mouse vas deferens assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(CCSCCCCC(=O)O)C(=O)O
InChIKey: BMONDXDFXRPNKQ-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 235.3, ALogP 0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
InChIKey: WJACSLBGEGHLDU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.37, ALogP 6.8, HBA 3, HBD 1, PSA 51.46, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2cccc(C(F)(F)F)c2)n1-c1cccc(C(=O)O)c1
InChIKey: MRSVKHCXHJGVMI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.34, ALogP 7.51, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIKey: NYQXAUGPKPPXNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.54, ALogP 4.72, HBA 9, HBD 1, PSA 133.66, QED 0.23