lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c(=S)[nH]1
InChIKey: XEKNACRTWJHOCE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 38 (SINGLE PROTEIN), Homo sapiens
UniProt: P59533
Assay: Activity at human TAS2R38 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.25, ALogP 2.1, HBA 2, HBD 2, PSA 48.65, QED 0.7
Compound (SMILES): O=C1C(I)=CC(=C(c2ccccc2C(=O)O)C2C=C(I)C(=O)C(I)=C2)C=C1I
InChIKey: XFVAPPZPLDQBHT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P05453
Assay: Inhibition of polyhistidine tagged yeast prion protein Sup35 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid polymerization by thioflavin T fluorescence assay relative to untreated control
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 821.91, ALogP 6.2, HBA 3, HBD 1, PSA 71.44, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC(C)C)sc2n1
InChIKey: ZFSLBQWSGJCDLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 15 nM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.37, ALogP 2.63, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccccc3)sc2n1
InChIKey: TVPQYKDHFUUDKK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 15 nM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.41, ALogP 3.43, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1
InChIKey: UUPIXVFXQKCVSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.35, ALogP 2.39, HBA 4, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(F)cc3)sc2n1
InChIKey: ZDBJDPYPGFKZRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(C(F)(F)F)cc3)sc2n1
InChIKey: WYOAEBODMMWELD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
Measurement: EC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.41, ALogP 4.44, HBA 4, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1
InChIKey: FPRULFHDSFKYBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.86, ALogP 4.08, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIKey: HWCIETDQUHYHGQ-YHVCZDCZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) in human LNCaP cells
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 830.06, ALogP 5.46, HBA 12, HBD 4, PSA 204.77, QED 0.09
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIKey: ATZKAUGGNMSCCY-VYCBRMPGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.69, ALogP 9.36, HBA 4, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc2ccccc2)c1
InChIKey: QBZUPKMHCWADDF-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 8 type P (isolate GK18) (HHV-8) (Kaposi'ssarcoma-associated herpesvirus)
UniProt: Q2HRB6
Assay: Inhibition of KSHV protease M197L mutant by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 428.53, ALogP 5.75, HBA 3, HBD 2, PSA 79.29, QED 0.5
Compound (SMILES): Cc1cc(/C=C/c2cccc(C(=O)Oc3ccccc3[N+](=O)[O-])c2)cc(C)c1O
InChIKey: SQNQOBGKYCCYBB-ZHACJKMWSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.41, ALogP 5.31, HBA 5, HBD 1, PSA 89.67, QED 0.21
Compound (SMILES): Cc1cc(/C=C/c2cccc(C(=O)Oc3ccc(F)cc3)c2)cc(C)c1O
InChIKey: YDSMVVNYVJZDET-VOTSOKGWSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of wild type TTR amyloidogenesis assessed as inhibition of fibril formation after 72 hrs at pH 4.4 by spectrophotometry relative to untreated control
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 362.4, ALogP 5.54, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: XARDSBCDZPSYTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.24, ALogP 2.16, HBA 5, HBD 1, PSA 85.13, QED 0.64
Compound (SMILES): CC(=O)/C=C1\C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-TWGQIWQCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccoc1C(=O)NCc1occc1C(=O)O
InChIKey: OJHDQUZDECMSGV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.22, ALogP 1.81, HBA 4, HBD 2, PSA 92.68, QED 0.86
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Br)c(Br)o1
InChIKey: FQFFYVYBFUVPGG-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.2, ALogP 3.51, HBA 5, HBD 2, PSA 83.27, QED 0.55
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)c(F)c1
InChIKey: VQDSYSHRRXTEOA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.43, ALogP 3.09, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: INMSGESUKZJUQI-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.54, ALogP 4.02, HBA 6, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IXGWLWZIGFRGDR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.34, ALogP 4.12, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1
InChIKey: YLSOFTZYQVRTCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 3.19, HBA 4, HBD 3, PSA 103.7, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CC(=O)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: ZUUBTSMKRJJHNT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.61, ALogP 2.96, HBA 9, HBD 4, PSA 139.37, QED 0.32
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
InChIKey: LIOSOHYHQPDMTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 4 hrs by radiometric assay
Measurement: IC50 <= 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 498.68, ALogP 4.24, HBA 9, HBD 5, PSA 139.11, QED 0.3
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
InChIKey: JOQUGDNCAGUKRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 4 hrs by radiometric assay
Measurement: IC50 <= 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 496.66, ALogP 4.14, HBA 9, HBD 5, PSA 139.11, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YVSPMRDDQVNTAP-ZQPXUAGQSA-E
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine coagulation factor 10a by spectrophotometry
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 6485.92
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110 alpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: AUNMZFMPIXHYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: TYLTZPAGUBOPCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cl.NNCc1cccc(O)c1
InChIKey: QOXJWHAYYZUAHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: SEPMEKJITYIWGF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.89, ALogP 3.46, HBA 5, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: XVQGXYKRBOLGFX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.48, ALogP 2.41, HBA 5, HBD 2, PSA 79.36, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1c2ccccc2c2ccccc21
InChIKey: BJSNIBQSXKKSGB-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.55, ALogP 4.33, HBA 5, HBD 2, PSA 75.06, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)N(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: WHRKLVVTDBQKSK-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.54, ALogP 4.23, HBA 5, HBD 1, PSA 78.41, QED 0.4
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
InChIKey: ZHYHFCBQJDBXHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 4 hrs by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.61, ALogP 4.98, HBA 8, HBD 4, PSA 113.09, QED 0.32
Compound (SMILES): CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
InChIKey: AXSIEBLMJCMGJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 517.64, ALogP 3.16, HBA 9, HBD 4, PSA 146.97, QED 0.2
Compound (SMILES): CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1
InChIKey: VQXIMOSNRRZCHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 474.61, ALogP 4.3, HBA 8, HBD 3, PSA 103.88, QED 0.26
Compound (SMILES): COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1
InChIKey: PLMYMCBEALPSII-JINQPTGOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 565.68, ALogP 4.12, HBA 9, HBD 4, PSA 146.97, QED 0.17
Compound (SMILES): COc1ccccc1CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
InChIKey: OMWYORTUSDNQOK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 574.65, ALogP 4.21, HBA 10, HBD 5, PSA 168.65, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HWOGAZWDKPTZDY-VNPXCSAHSA-E
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine coagulation factor 10a by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 6838.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MEQOHNWIQQJMHI-UQAOXLMNSA-E
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine coagulation factor 10a by spectrophotometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 7557.22
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GJBJSDBBRWPDBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 451.49, ALogP 2.12, HBA 9, HBD 2, PSA 124.74, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
InChIKey: UNSGOTITAWKECZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 522.64, ALogP 3.62, HBA 11, HBD 2, PSA 127.9, QED 0.36
Compound (SMILES): CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21
InChIKey: NYVMTNNWZOHTJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 278.32, ALogP 1.78, HBA 6, HBD 1, PSA 82.51, QED 0.69
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21
InChIKey: HFGDXJQGICLTIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-IIPCNOPRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIKey: PRZXEPJJHQYOGF-GNAZCLTHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cl.NCC(=O)c1ccccc1
InChIKey: CVXGFPPAIUELDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 135.17, ALogP 0.83, HBA 2, HBD 1, PSA 43.09, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: MGJVXHJJLUSUHL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccco1
InChIKey: VINUTNSITPWXDD-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.41, ALogP 1.99, HBA 5, HBD 2, PSA 83.27, QED 0.73
Compound (SMILES): C=Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: RXEMEYIKURNJLE-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.49, ALogP 3.04, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc[nH]1
InChIKey: XDFGIRYIOADGQC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 353.43, ALogP 1.72, HBA 4, HBD 3, PSA 85.92, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIKey: WNYCYGCNORZQPH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 454.53, ALogP 2.42, HBA 7, HBD 2, PSA 97.82, QED 0.54
Compound (SMILES): COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC
InChIKey: FLCQZZIDGSESAD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.56, ALogP 5.72, HBA 9, HBD 3, PSA 106.11, QED 0.22
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc4ncccc4c3)nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)n2)cc1OC
InChIKey: PMUQMQVIFPSVBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 576.62, ALogP 4.31, HBA 11, HBD 5, PSA 177.88, QED 0.15
Compound (SMILES): CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1
InChIKey: NHMHDVJUUYELRQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A ATP-binding site assessed as inhibition of [gamma-33P]ATP incorporation into substrate by scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 401.47, ALogP 3.87, HBA 8, HBD 3, PSA 96.88, QED 0.41
Compound (SMILES): CCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3cc(C(=O)N4CCCc5ccccc54)ccc32)n1
InChIKey: QMKRYYUSASRMJH-MHZLTWQESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of radioligand form p38alpha after 30 mins by luminescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.75, ALogP 4.62, HBA 11, HBD 2, PSA 145.62, QED 0.23
Compound (SMILES): CCOc1nc(N[C@@H](Cc2ccc3c(c2)COC(C)(C)O3)C(=O)NC)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1
InChIKey: IIOQBYZRVQSNSJ-MHZLTWQESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of radioligand form p38alpha after 30 mins by luminescence assay
Measurement: EC50 <= 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 662.75, ALogP 4.62, HBA 11, HBD 2, PSA 145.62, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2cnc3cc(C(=O)N4CCCc5ccccc54)ccc32)n1
InChIKey: APEUJVYRISXJIA-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of radioligand form p38alpha after 30 mins by luminescence assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 634.7, ALogP 3.92, HBA 11, HBD 3, PSA 156.62, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2c(c1)COC(C)(C)O2)Nc1nc(O)nc(-n2cnc3ccc(C(=O)N4CCCc5ccccc54)cc32)n1
InChIKey: AZZLOPIKVRREFQ-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of radioligand form p38alpha after 30 mins by luminescence assay
Measurement: EC50 <= 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 634.7, ALogP 3.92, HBA 11, HBD 3, PSA 156.62, QED 0.24
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)OCCOCCOCCOCCOCCOCCOC(=O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PAQMDIZSFMIAAJ-QQQHVOGSSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1262.66
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-DZTSTRFFSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: UEFBKOOXHRKKMH-GUSBONCTSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1114.29
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: LSLGFOPEQVZRFS-DOQYSHEDSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 712.38, ALogP -6.96, HBA 16, HBD 15, PSA 401.48, QED 0.06
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)C12CC3CC(CC(C3)C1)C2
InChIKey: CHOSAADDMFDSAS-PNRLNZIISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 625.39, ALogP -1.13, HBA 10, HBD 9, PSA 279.07, QED 0.1
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
InChIKey: UGWJRRXTMKRYNK-VSLILLSYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of Human immunodeficiency virus 1 Integrase using [3H]labeled target DNA as substrate after 45 mins by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1
InChIKey: IKCRYIPVXLGUJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 4.33, HBA 7, HBD 2, PSA 102.44, QED 0.43
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2
InChIKey: AXVDURNCPXUGDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha
Measurement: IC50 = 3438 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.56, ALogP 3.79, HBA 8, HBD 1, PSA 99, QED 0.34
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: JGGVBBYJRQOPPA-BBRMVZONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: ITAGWXHMZOIMAL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl
InChIKey: LCMNFAJWKRBLFW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DBVPQUXUULCVDM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.54, ALogP 2.88, HBA 5, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: WBYNNXAAHMFJJC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 498.76, ALogP 6.56, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)C[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: GHYKQXTYUPPQMF-DSOBHZJASA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GPBLFCGWVORRDU-ANBNMOMCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat recombinant IP3R1 expressed in chicken DT40 cells assessed as calcium release from intracellular stores
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.16, ALogP -3.5, HBA 10, HBD 9, PSA 275.99, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
InChIKey: PJCVQVUIFZMEGA-WENCVOHMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to PDK1
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 3078.4
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N\c3ccc(NC(=O)COC[C@H]4NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C4=O)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RCKLAOJYIUCSKW-PTEUMSKBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2729.57
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)COC[C@H]4NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C4=O)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RCKLAOJYIUCSKW-DMSAQNSPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 2729.57
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N\c3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DRYOHQIGNKGEAS-FRYPORLUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin 18 assessed as reduction in [33P]phosphatase activity of calcineurin by protease coupled assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1697.21
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N\c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-TYNLDAPASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1455.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-RHXFXPMFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of cyclophilin 18 by protease coupled assay
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1455.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DRYOHQIGNKGEAS-STSUPSDUSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1697.21
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CYAPGJRJAMPCRD-FWAZYHQBSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1455.9
Compound (SMILES): CC(Cc1ccccc1)NCc1ccccc1Cl
InChIKey: LRXXRIXDSAEIOR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 259.78, ALogP 4.06, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: PFPXIIGXRXHJNO-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.47, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: KIOMHAPZIAUVSW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.47, ALogP 4.7, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)c(C)o1
InChIKey: XBMLNFAMHUBRHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 2.78, HBA 3, HBD 2, PSA 79.54, QED 0.9