lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIKey: NAXQMHFPIJJLAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 339.38, ALogP 2.29, HBA 8, HBD 1, PSA 95.92, QED 0.6
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)cnc12
InChIKey: QNIMPINSILUXLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 327.34, ALogP 2.42, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(Cl)cc3)cnc12
InChIKey: HZPLOPOZKSZUIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.8, ALogP 2.93, HBA 7, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(O)nc(N)c43)c2=O)cc1
InChIKey: ORHYLNXULCSECE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.35, ALogP 1.99, HBA 8, HBD 2, PSA 106.92, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(S)nc(N)c43)c2=O)cc1
InChIKey: LJGGUEQZSZKWTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 341.42, ALogP 2.57, HBA 8, HBD 2, PSA 86.69, QED 0.41
Compound (SMILES): C=CCN(C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: ZENXLZOOOONYJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.48, ALogP 3.79, HBA 5, HBD 0, PSA 38.13, QED 0.38
Compound (SMILES): CSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: VMIJGQFUANOIAC-MDWZMJQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.55, ALogP 5.29, HBA 5, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: LCLSYSQRYKIUKX-AYKLPDECSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.71, ALogP 7.4, HBA 5, HBD 0, PSA 38.13, QED 0.14
Compound (SMILES): C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: NIJWKWFNQMAKSU-NTEUORMPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.58, ALogP 5.85, HBA 5, HBD 1, PSA 46.92, QED 0.2
Compound (SMILES): C=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AYQUKNLJWGWCFH-ZIOPAAQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 555.75, ALogP 7.96, HBA 5, HBD 0, PSA 38.13, QED 0.09
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CLQLYUNDQWWPIM-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3 mins before substrate addition measured after 15 mins by Dixon/Cornish Bowden method
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 587.28, ALogP -0.2, HBA 14, HBD 7, PSA 269.9, QED 0.11
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOHYJRGMUYIJQQ-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 620.19, ALogP 0.34, HBA 14, HBD 7, PSA 269.9, QED 0.09
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)/C=C/c1cccc(Br)c1
InChIKey: UCKYBKCMYSGBTI-FIFLTTCUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testis microsomes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.09, ALogP 5.51, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(OC2CCCOC2)cc1)/C=C/c1ccc(OC2CCCOC2)cc1
InChIKey: BSHWHFPFQYTGCO-YDWXAUTNSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat laydig cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.53, ALogP 5.1, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCN(S(N)(=O)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: CEWICTKNFVBXEN-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.66, ALogP 3.15, HBA 7, HBD 2, PSA 130.75, QED 0.45
Compound (SMILES): C[C@H](Nc1nccc(N(CCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: MBIVHJIXRRNZBS-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.58, HBA 6, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): C[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: DCPIZZSRWDTFOS-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.54, ALogP 3.97, HBA 6, HBD 2, PSA 93.37, QED 0.5
Compound (SMILES): C[C@H](Nc1nccc(N(CCCCO)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: POVQIDIVADCLAC-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 432.52, ALogP 4, HBA 6, HBD 2, PSA 87.58, QED 0.5
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(N)nc(N)c43)c2=O)cc1
InChIKey: NGINYBBVZOLUBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 324.37, ALogP 1.86, HBA 8, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): CNc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(C)cc3)cnc12
InChIKey: BJPPTGLQJGWMJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.4, ALogP 2.32, HBA 8, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC2=CCN(CC(=O)O)C2=O)OC1=O
InChIKey: BIQICBSXLAWWPY-CHVWLSOJSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Antagonist activity at human recombinant alpha 3 GlyR expressed in HEK293 cells assessed as inhibition of glycine current influx by whole cell patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.59, ALogP 5.37, HBA 5, HBD 2, PSA 104.14, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N(CCCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: QKFRJHFFQVKDPF-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.59, ALogP 3.67, HBA 7, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: CDDWNPXQRGKOOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.51, ALogP 2.88, HBA 6, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1
InChIKey: USJFPHWWUWFLFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.57, ALogP 2.77, HBA 7, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): NC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1
InChIKey: SJDDJVFNFDKFAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.59, ALogP 2.74, HBA 7, HBD 3, PSA 105.4, QED 0.62
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCC2=CC(=O)N(CC(=O)O)C2)OC1=O
InChIKey: YIDCSRZOFJQWFI-BCHDVVBFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Agonist activity at human recombinant alpha 1 GlyR expressed in HEK293 cells assessed as potentiation of glycine current by whole cell patch clamp assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.61, ALogP 4.57, HBA 6, HBD 3, PSA 124.37, QED 0.24
Compound (SMILES): C/C(=C\CCC1=CCN(CC(=O)O)C1=O)CC/C=C(\C)CCC[C@H](C)CC(=O)O
InChIKey: FYWCTUYAFXXJQJ-SNSLKRADSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Antagonist activity at human recombinant alpha 3 GlyR expressed in HEK293 cells assessed as inhibition of glycine current influx by whole cell patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.54, ALogP 4.57, HBA 3, HBD 2, PSA 94.91, QED 0.41
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)ccc1O
InChIKey: VFNUTEMVQGLDAG-ZVBGSRNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.44, ALogP 3.73, HBA 7, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: PLBBQVYTRYDROT-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 507.31, ALogP -0.32, HBA 12, HBD 6, PSA 223.37, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: RXOYBOXJJXFJSU-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1 receptor expressed in human 132N1 receptor assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 540.22, ALogP 0.22, HBA 12, HBD 6, PSA 223.37, QED 0.12
Compound (SMILES): COC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: NBGUZGNZRGJWIS-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 425.53, ALogP 2.5, HBA 7, HBD 2, PSA 88.61, QED 0.67
Compound (SMILES): CC(C)(CO)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: WZJXSKVINRWMQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.53, ALogP 2.24, HBA 7, HBD 3, PSA 99.61, QED 0.63
Compound (SMILES): CCC(COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: SKEURRLOHPAPTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.56, ALogP 2.89, HBA 7, HBD 2, PSA 88.61, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CC2)n1
InChIKey: KBIJPXHSPUYSMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.49, ALogP 2.63, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): C/C(=C\CCC1=CCN(CC(=O)O)C1=O)CC/C=C(\C)CCC[C@@H](C)CC(=O)O
InChIKey: FYWCTUYAFXXJQJ-CVUGZRRRSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Antagonist activity at human recombinant alpha 3 GlyR expressed in HEK293 cells assessed as inhibition of glycine current influx by whole cell patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.54, ALogP 4.57, HBA 3, HBD 2, PSA 94.91, QED 0.41
Compound (SMILES): CCOC(=O)C(O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(C)(O)C(=O)O
InChIKey: SQGYKNDGZPDTBW-YUFZARIUSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Antagonist activity at human recombinant alpha 3 GlyR expressed in HEK293 cells assessed as inhibition of glycine current influx by whole cell patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 551.68, ALogP 3.62, HBA 7, HBD 4, PSA 161.67, QED 0.15
Compound (SMILES): c1ccc(CCN2CCN(c3ccncc3)CC2)cc1
InChIKey: PFKWURXXPIHLQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor after 120 mins
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: YYUYADPSRZRMNZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor after 120 mins
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
InChIKey: NCDRSYOPVDJKAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor after 120 mins
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 267.38, ALogP 2.45, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: SENQJQAENBTXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor after 120 mins
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(-c3ccccc3)cc2)=C1
InChIKey: BXIBCAKDSIOWAN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 in human testis microsomes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.29, ALogP 3.45, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): C[C@]12CC[C@H](OCCc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VPEWOTRWGOOHQB-COQGXQCMSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.6, ALogP 6.23, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Nc1nc2ccc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4sccn34)cc2[nH]1
InChIKey: XQFKEPZMCJQYEV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 484.97, ALogP 6.09, HBA 6, HBD 3, PSA 101.1, QED 0.28
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccncc2)c1)c1ccccc1Cl
InChIKey: AWONUZFYKOTAIK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 430.92, ALogP 6.03, HBA 5, HBD 1, PSA 59.29, QED 0.38
Compound (SMILES): CC(C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: CTOTVRZVWQNAST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.47, ALogP 2.62, HBA 6, HBD 2, PSA 93.37, QED 0.69
Compound (SMILES): NCCCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1
InChIKey: JKKOQOPEYQNMPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.53, ALogP 2.51, HBA 7, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): COC[C@H](C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: TVPCUURVTHKRSS-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.5, ALogP 2.24, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): C[C@@H](CO)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIKey: UACHXDGPYLLFOL-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.47, ALogP 1.59, HBA 7, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: YTSZXXTZYIMWQB-YYGRSCHNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 902.12, ALogP -3.12, HBA 12, HBD 15, PSA 404.97, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: XXPVUIXZRYSJOZ-VTGDPKQBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1058.3
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: JSQVYMHKDZWPIA-QSVFAHTRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1100.34
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: XLJXKIPCEHMERG-MRNVWEPHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 916.14, ALogP -2.86, HBA 12, HBD 15, PSA 390.98, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N(C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: HCBNABJGYMJBSJ-VGPFALITSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 890.1, ALogP -3.26, HBA 12, HBD 15, PSA 404.97, QED 0.02
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(C)C)C(N)=O
InChIKey: LDWGPLIKIZMOQI-KBPCXSCVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB by radioactive kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 919.17, ALogP -2.15, HBA 12, HBD 15, PSA 378.95, QED 0.02
Compound (SMILES): CCCC(N)P(=O)(O)O
InChIKey: UAEPDDGDPAPPHZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 153.12, ALogP 0.25, HBA 2, HBD 3, PSA 83.55, QED 0.51
Compound (SMILES): CCCCC(N)P(=O)(O)O
InChIKey: NXTPDFMZKSLVRK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 167.14, ALogP 0.64, HBA 2, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): O=[As](O)(O)c1ccc(Cc2ccc([As](=O)(O)O)cc2)cc1
InChIKey: LONYFCOVHHQLGM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2[nH]nc(CCc3ccccc3)c2c1
InChIKey: KSKMLMUSGTXYPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.44, ALogP 4.53, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2[nH]nc(C3CC3c3ccccc3)c2c1
InChIKey: CIWJUMXZAYFUEI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.45, ALogP 5.02, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1
InChIKey: ZXYXKCCIXNHDNE-ACCUITESSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.43, ALogP 4.91, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3ccccc3)c2cc1NC(=O)Cc1ccccc1
InChIKey: VYAAXBSGJBZIIN-OUKQBFOZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of hexahistidine tagged recombinant Aurora A expressed in Hi-5 cells assessed as ATP remaining after 2 hrs by bioluminescence
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.45, ALogP 5.22, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: UGHAASOWTMWNED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 492.38, ALogP 5.21, HBA 7, HBD 1, PSA 98.7, QED 0.28
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: MUMHULYEMXDVHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.41, ALogP 5.6, HBA 7, HBD 1, PSA 98.7, QED 0.18
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc([N+](=O)[O-])cc1)C2
InChIKey: YXRBOKWYDKWBAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 534.47, ALogP 6.38, HBA 7, HBD 1, PSA 98.7, QED 0.14
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1Cl
InChIKey: BIHMIKVTIYXXKN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 523.02, ALogP 7.17, HBA 7, HBD 2, PSA 84.21, QED 0.24
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1)c1ccccc1
InChIKey: BBYDGVLJODYSJL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 488.58, ALogP 6.52, HBA 7, HBD 2, PSA 84.21, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIKey: IWHRJPQDFJDKQC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 414.45, ALogP 5.17, HBA 8, HBD 1, PSA 98.25, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1ccccc1
InChIKey: RTHFWNPDIQOHHX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 573.68, ALogP 6.35, HBA 9, HBD 2, PSA 96.68, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIKey: HYNCHUCDOVAZSU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 609.66, ALogP 6.63, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: UUPXLBHSXVXULD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 593.76, ALogP 7.01, HBA 9, HBD 2, PSA 96.68, QED 0.2
Compound (SMILES): O=C(CC1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: OFMCNAPDKXHINQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 579.73, ALogP 6.62, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: OUEPVFYERDPSQL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 588.7, ALogP 6.74, HBA 9, HBD 3, PSA 108.71, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)Oc1ccccc1
InChIKey: VRTJYLZXQJQCPQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 589.68, ALogP 6.71, HBA 10, HBD 2, PSA 105.91, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: BFTPDUXUTFGDLP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)c1c(F)cccc1F
InChIKey: UGZVJMYKCCZXOJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 609.66, ALogP 6.63, HBA 9, HBD 2, PSA 96.68, QED 0.21
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIKey: CDIOXDOXJQDENS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.68, ALogP 6.9, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)cc2)CC1
InChIKey: OPHRYHXTWRJEBA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 636.73, ALogP 6.94, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1)c1c(F)cccc1F
InChIKey: UUFDRURWKKKAJF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 579.64, ALogP 6.44, HBA 8, HBD 3, PSA 96.24, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIKey: XKZQZMSAWVDRSP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.71, ALogP 6.28, HBA 9, HBD 2, PSA 96.68, QED 0.22
Compound (SMILES): CN1CCc2cc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)ccc2C1
InChIKey: MFPBQNCVIIGPOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 571.71, ALogP 6.43, HBA 8, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIKey: MBYBHGUQPPLBRD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.78, ALogP 6.59, HBA 9, HBD 2, PSA 90.69, QED 0.19
Compound (SMILES): CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIKey: JPSXZEQQHPNTNX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 573.73, ALogP 6.55, HBA 8, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc4c(c3)CCNC4)n2)c1
InChIKey: NWGRWOHGDXCBOV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.68, ALogP 6.09, HBA 8, HBD 3, PSA 96.24, QED 0.22
Compound (SMILES): Oc1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: BPPUBTDIFQTARU-RIYZIHGNSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  14957 nM (pChEMBL 4.824999809265137)
Descriptors: MW 229.24, ALogP 2.55, HBA 4, HBD 3, PSA 73.05, QED 0.55
Compound (SMILES): OC(CNCC1COc2ccccc2O1)COc1ccccc1F
InChIKey: KLUNJYXSFMNMHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.36, ALogP 2, HBA 5, HBD 2, PSA 59.95, QED 0.81
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)O
InChIKey: FQCNOURLMNHAQN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 201.16, ALogP 0.69, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): CC(C)C(N)P(=O)(O)Oc1ccccc1
InChIKey: CYZYKWVIHYIFFS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.22, ALogP 2.19, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCC(CC)C(N)P(=O)(O)Oc1ccccc1
InChIKey: QLPGCRNYFILOMW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.27, ALogP 2.97, HBA 3, HBD 2, PSA 72.55, QED 0.77
Compound (SMILES): CC(C)CC(N)P(=O)(O)Oc1ccccc1
InChIKey: OHFJDOMHHDRJIU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 243.24, ALogP 2.58, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCCCC(N)P(=O)(O)Oc1ccccc1
InChIKey: WRTBDONQGQRUNP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 243.24, ALogP 2.73, HBA 3, HBD 2, PSA 72.55, QED 0.75
Compound (SMILES): CCCCCC(N)P(=O)(O)Oc1ccccc1
InChIKey: DHJINNDLWRRCRC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 257.27, ALogP 3.12, HBA 3, HBD 2, PSA 72.55, QED 0.58
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: YKGVGRQMFLSEFJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OCOLFJMGVUFGBJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2ccccc2S(C)(=O)=O)cc1
InChIKey: XRKIRPKDPBHBRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIKey: UDKDYWHGVWVLDY-MDZDMXLPSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.48, ALogP 5.28, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Cc1cc2[nH]nc(C#Cc3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIKey: HFTUUUTZQAVFBK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.47, ALogP 4.51, HBA 3, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): C(=C/c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)\c1ccccc1
InChIKey: FHSKCOBLBQSSQE-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.47, ALogP 5.4, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CN1CCN(c2cc3[nH]nc(/C=C/c4ccccc4)c3cc2NCc2ccccn2)CC1
InChIKey: RWWHTDBBMWURNC-ZHACJKMWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.55, ALogP 4.49, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): C(=C/c1n[nH]c2cc(N3CCCC3)c(NCc3ccccn3)cc12)\c1ccccc1
InChIKey: AIQJXTOEZSDXHV-VAWYXSNFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.51, ALogP 5.34, HBA 4, HBD 2, PSA 56.84, QED 0.46
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: CIPCNPPPPJDNSG-STLKKDIWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 712.62, ALogP 3.8, HBA 14, HBD 5, PSA 181.11, QED 0.13
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: JEHICHZDFNRTSM-IQYFRZATSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 726.64, ALogP 4.19, HBA 14, HBD 5, PSA 181.11, QED 0.1
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: VNXNMTAXXNHEMK-OJSJAECBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 740.67, ALogP 4.58, HBA 14, HBD 5, PSA 181.11, QED 0.09
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: FDJJARVXDSULJD-GABJWQMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 754.7, ALogP 4.97, HBA 14, HBD 5, PSA 181.11, QED 0.08
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: WRVGHUJUOPRDLV-UETQYXGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 768.72, ALogP 5.36, HBA 14, HBD 5, PSA 181.11, QED 0.07
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: UAVBFUVYYFZMQC-YSEFVLSOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 782.75, ALogP 5.75, HBA 14, HBD 5, PSA 181.11, QED 0.06
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PIXHQGLHFSYQEU-JSKSTBSASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 796.78, ALogP 6.14, HBA 14, HBD 5, PSA 181.11, QED 0.06
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: DERHYILBHUKLGL-VMPBLTEISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as stimulation of ERK1/2 phosphorylation in presence of 10 uM allosteric modulator PD-81723
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 810.8, ALogP 6.53, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCCCCCCOc1ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1)C2
InChIKey: PUUSAKGGLAKPAJ-HXBCBVSGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells by scintillation counting in presence of 10 uM allosteric modulator PD-81723
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 824.83, ALogP 6.92, HBA 14, HBD 5, PSA 181.11, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DHSVZMSVSTXYCS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Gallus gallus
UniProt: P49892
Assay: Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membrane
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.37, ALogP 0.19, HBA 10, HBD 4, PSA 134.78, QED 0.49
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
InChIKey: PKCDDUHJAFVJJB-VLZXCDOPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF-1R catalytic domain (unknown origin) using omnia Y peptide-12 as substrate assessed as inhibition of substrate phosphorylation preincubated for 24 hrs prior to substrate addition by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): OC(CNCC1COc2ccccc2O1)COCc1ccccc1Cl
InChIKey: KDPDRTDVEFFMGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5HT1A receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.84, ALogP 2.65, HBA 5, HBD 2, PSA 59.95, QED 0.75
Compound (SMILES): NC(c1ccccc1)P(=O)(O)Oc1ccccc1
InChIKey: YFMCMTKMORZIAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 263.23, ALogP 2.91, HBA 3, HBD 2, PSA 72.55, QED 0.83