lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1O
InChIKey: OTTYIWVAUNQAOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.31, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccccc2Cl)CC1
InChIKey: QNGAUFMZPJCEOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: MDRAJBLIYXCTEC-BTSHEXGNSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 478.55, ALogP 5.95, HBA 5, HBD 1, PSA 84.48, QED 0.28
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: VPTIIMVBILWEMO-IKSXBEDHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 623.76, ALogP 6.44, HBA 8, HBD 1, PSA 110.42, QED 0.16
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C.F[B-](F)(F)F
InChIKey: AAPXAUBEBZRKLQ-FZYAHIAHSA-O
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 615.79, ALogP 7.82, HBA 4, HBD 1, PSA 62.88, QED 0.09
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VKYSIJWKGXVHKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.33, ALogP 4.51, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: UYWOLUOTIQZQMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QGEMISSKSNIODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.36, ALogP 2.59, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): N#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: XTBBBYLRJBRVPZ-YOQGVNIDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.54, ALogP 3.66, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): COc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VBPPTMDMNMVDMW-PSJAQFSKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.6, ALogP 3.67, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1
InChIKey: QNQMLBYWCKPFEB-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.48, ALogP 2.43, HBA 4, HBD 2, PSA 101.88, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: COAAWIOBUIHLMS-NXEZZACHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 237.3, ALogP 0.52, HBA 3, HBD 1, PSA 73.2, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1
InChIKey: SNYYREXJNOFZFK-CHWSQXEVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.37, ALogP 1.45, HBA 3, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC=CCC1
InChIKey: ZLGBWNSEUWKLBJ-CHWSQXEVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 275.35, ALogP 1.22, HBA 3, HBD 1, PSA 73.2, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: QOUJDAITQNPNTN-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 325.41, ALogP 2.02, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1
InChIKey: AMBNSCOYCMLIBF-CHWSQXEVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.38, ALogP 0.21, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LNCZYHBVFQTPDF-QZTJIDSGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 354.45, ALogP 1.78, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: FLFQFDSLOURIOC-HUUCEWRRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.44, ALogP 2.64, HBA 3, HBD 2, PSA 88.99, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIKey: HGJTURTZFKNELD-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-FVQBIDKESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-NUEKZKHPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: UURLOHJPNABCHM-DRSNIGMVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
InChIKey: YOIFKTNHQMFUDH-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.49, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(F)cccc4c3C2)CC1
InChIKey: DFWBUMFMCGXLEW-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cc(F)ccc4c3C2)CC1
InChIKey: MIOKYZZTPMKVEG-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cccc(F)c4c3C2)CC1
InChIKey: XHSHPTAZQWFHLY-HUUCEWRRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): Cn1c2c(c3c(F)c(F)ccc31)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2
InChIKey: SUBUSLSTRVSPPW-HUUCEWRRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 440.49, ALogP 3.32, HBA 4, HBD 1, PSA 78.13, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1
InChIKey: XQUAGZLGGXLBJT-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: UKAKUYCJZPXURE-IAGOWNOFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(C(F)(F)F)cc4c3C2)CC1
InChIKey: DQIAQOULNLHSCO-HZPDHXFCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: GXGPSYNIHMEZMU-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 432.57, ALogP 4.15, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIKey: SEZZOMVRRQGVSJ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.61, ALogP 7.07, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CC(CCSCC[C@H](N)C(=O)O)CCC(N)C(=O)O
InChIKey: DIYYUYXXASDSMO-RTBKNWGFSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of recombinant human BHMT expressed in Escherichia coli BL31(DE3)
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 292.4, ALogP 0.74, HBA 5, HBD 4, PSA 126.64, QED 0.41
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 251.29, ALogP -1.05, HBA 4, HBD 3, PSA 132.35, QED 0.63
Compound (SMILES): NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEYGZQQLPVXLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 265.32, ALogP -1.37, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NZWMUGOJBSVZKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 279.34, ALogP -1.33, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQMALFLZDMKPSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.47, ALogP -0.25, HBA 6, HBD 4, PSA 178.52, QED 0.51
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WOATTXUAKZAKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.49, ALogP -0.57, HBA 6, HBD 4, PSA 178.52, QED 0.47
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFWOWWDUHIFYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.52, ALogP -0.53, HBA 6, HBD 4, PSA 178.52, QED 0.43
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: YKZLIHOGXWATHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.47, ALogP -1.4, HBA 9, HBD 4, PSA 204.3, QED 0.44
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: MBKXCEVYDOUJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.4, ALogP 0.8, HBA 5, HBD 4, PSA 155.66, QED 0.59
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RZWANGNIPXNRBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 553.64, ALogP 0.72, HBA 7, HBD 5, PSA 207.62, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: GFFQNEWZABEFCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate preincubated for 10 mins by spectrophotometric esterase assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.6, ALogP 2.07, HBA 6, HBD 4, PSA 164.53, QED 0.34
Compound (SMILES): N#Cc1cnc(N)nc1-c1ccccc1
InChIKey: JYBNISLZUQBVIK-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 after 1 hr by scintillation counting
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 196.21, ALogP 1.6, HBA 4, HBD 1, PSA 75.59, QED 0.75
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: RXIJXXRJSNUVDQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.81, ALogP 3.6, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(Cl)cc32)CC1
InChIKey: FOCFHCJIDLTWDC-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: QWXCJLADFZSOQG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.78, ALogP 3.21, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1
InChIKey: QQQMLGGCBKAPKW-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.53, ALogP 3.66, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): CNc1cc(-c2nnc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)s2)ccn1
InChIKey: BQOUXRFZMULETF-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 451.58, ALogP 3.44, HBA 9, HBD 3, PSA 104.72, QED 0.36
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(OC)c1
InChIKey: NXWPSNJCNAFOBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): CCN(CCO)C(=O)c1cc2ccccn2c1-c1cccc(OC)n1
InChIKey: PITYPMPLEOAHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.4, ALogP 2.46, HBA 5, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C(=O)N3CCCCC3CO)cc3ccccn23)c1
InChIKey: CORFFCKGBFFQAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.45, ALogP 3.6, HBA 4, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2c(C(=O)N3CCCCC3CO)cc3ccccn23)c1
InChIKey: KZZYOAHUNVIUHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 3.46, HBA 4, HBD 1, PSA 68.74, QED 0.78
Compound (SMILES): CN(C)CCOC(=O)C(Cc1ccccc1)c1ccccc1
InChIKey: XNALYUYQYCPCGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: YLVHRGJOOKKDCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCN1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: KXSDMGBKEOZRMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)N1CCCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: MRMHKPMMJUGFOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.51, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CC[C@H]2CCCN2CC1
InChIKey: OYMVBNKBLLTUNF-ZMFCMNQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.49, ALogP 3.71, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN1CCN(C(=O)[C@H](Oc2ccccc2)c2ccccc2)CC1
InChIKey: HAQRQSQIJNAAOJ-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.4, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccncc2)c2ccccc2)CC1
InChIKey: PQCLKSFSHAJVDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.41, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCN(C(=O)C(Cc2cccnc2)c2ccccc2)CC1
InChIKey: SCKHVWXVIVMMFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.41, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCN(C(=O)[C@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor by calcium mobilization assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)C(F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: AMEZAJPSLZEMQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.43, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: BHAGRCJVSXEBFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: WZLSGSRMPOEBMK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC1CN(C(=O)C(Cc2ccccc2)c2ccccc2)CCN1C
InChIKey: IGHVFLGMYLDPDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.45, ALogP 3.18, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1C
InChIKey: ILZHSLITVGQLJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.48, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCN1CCN(C(=O)C(Cc2ccccc2)c2ccccc2)CC1(C)C
InChIKey: XESVBRHBHNFPBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.51, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: JWTPVRZITWJWPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.52, ALogP 4.1, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(C(Cc1ccccc1)c1ccccc1)N1CCN2CCCCC2C1
InChIKey: KDGYKSGVNUMKPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.49, ALogP 3.71, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OC/C(C)=C\Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)ccc1O
InChIKey: OZHIKCIPCFAOPM-MZNNUVDVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibition of degranulated rat peritoneal mast cells beta-glucuronidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 516.55, ALogP 5.16, HBA 8, HBD 4, PSA 133.52, QED 0.13
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ONJSIGPCPAOGNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.6, ALogP 1.44, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WGLLEJISTFRVBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.56, ALogP 1.59, HBA 11, HBD 2, PSA 149.11, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCS(=O)(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NYHQXLSMSMLVGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.53, ALogP 1.2, HBA 11, HBD 2, PSA 149.11, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: CGJYZCCLUUIRAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.46, ALogP 3.56, HBA 8, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: AXVUBWYMDBEDQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.55, ALogP 2.97, HBA 10, HBD 2, PSA 145.87, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KPKRMMWVCSAMKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.47, ALogP 2.57, HBA 9, HBD 2, PSA 114.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XDLCZYNDGPSHBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.49, ALogP 2.96, HBA 9, HBD 2, PSA 114.97, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: OIPZJHZMJMKKBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.47, ALogP 1.8, HBA 10, HBD 2, PSA 124.2, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: PLZWKQZPZPLCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.49, ALogP 1.93, HBA 10, HBD 3, PSA 135.2, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NOEYFOUOAVCIAX-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.49, ALogP 1.79, HBA 10, HBD 3, PSA 135.2, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KEDQOULNSHVTKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.48, ALogP 1.38, HBA 10, HBD 3, PSA 127, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: QIBHHZDVUBRFRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.51, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.61
Compound (SMILES): COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc(N)n3)c2)CC1
InChIKey: AXHJCTAXCZSLFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.52, ALogP 1.86, HBA 11, HBD 2, PSA 144.51, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WNLWNUNVLRWGBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.56, ALogP 1.77, HBA 10, HBD 2, PSA 138.52, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4beta
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRFWIMBKAYHJFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.62, ALogP 0.9, HBA 11, HBD 2, PSA 155.59, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UZUPOMTXPRNVLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.59, ALogP 1.98, HBA 11, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IMXXTFKFHMPFMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.59, ALogP 2.19, HBA 10, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1
InChIKey: IFEHHBCJSIHKDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: FPDKFSHCGOROGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 343.78, ALogP 2.62, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: VBYCMVGPGAGETD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 388.23, ALogP 2.73, HBA 8, HBD 2, PSA 111.73, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: SZCHCSAKGOOKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.36, ALogP 2.28, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DYLZJJGYKQIVGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.36, ALogP 1.98, HBA 9, HBD 2, PSA 120.96, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: JJRKQAAMIWSSRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.36, ALogP 1.46, HBA 9, HBD 3, PSA 131.96, QED 0.63
Compound (SMILES): COCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DLFVITASTHEQDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.39, ALogP 2.12, HBA 9, HBD 2, PSA 120.96, QED 0.69
Compound (SMILES): COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JRWLTKDVIINVLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.46, ALogP 1.71, HBA 10, HBD 3, PSA 132.99, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UMNVNHUOVNNHPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.44, ALogP 1.81, HBA 10, HBD 2, PSA 124.2, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IFIUXKIVTAKIHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.44, ALogP 2.78, HBA 9, HBD 2, PSA 120.96, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc(N3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: HJMSDMFCCDZFIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.48, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LJLOTRKTBODGRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.45, ALogP 3.34, HBA 9, HBD 2, PSA 124.62, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KRSNHRXVUCZIHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.42, ALogP 2.37, HBA 10, HBD 2, PSA 129.55, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LOXQLWVHDSHBPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.44, ALogP 2.18, HBA 9, HBD 2, PSA 114.97, QED 0.67
Compound (SMILES): Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: HARJKCVVWJVELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 3.19, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1
InChIKey: CNVZEXBATVQXBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.33, ALogP 3.76, HBA 6, HBD 3, PSA 105.4, QED 0.51