lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCCC3)c12
InChIKey: MCPOSCCUUUPTRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCCN1CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BOQKMDDOTKOYRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCN(CCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)C1
InChIKey: JBNMIXNIEIEPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.53, ALogP 4.28, HBA 3, HBD 1, PSA 53.17, QED 0.72
Compound (SMILES): CCN(C)CCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: FWMIXTKPPHIFDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.49, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CC(C)NCCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: YHPHFVMVXIQRCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5979 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCN3CCCCC3)c12
InChIKey: IZXAGSUHTCPYKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 7972 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1
InChIKey: XQFRUIPQODDPMN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.3, ALogP 1.95, HBA 6, HBD 2, PSA 83.64, QED 0.8
Compound (SMILES): O=C(NO)c1cnc(N2CCN(C(/C=C/c3ccc(F)cc3)CO)CC2)nc1
InChIKey: UOEXMKBLKQPTKA-ZZXKWVIFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.42, ALogP 0.93, HBA 7, HBD 3, PSA 101.82, QED 0.5
Compound (SMILES): O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIKey: MUTBJZVSRNUIHA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.46, ALogP 1.26, HBA 7, HBD 2, PSA 115.73, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: JBMDCMXLJQREND-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 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RHLAOVPNOGWMLY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 4.82, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibition of human mGluR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: NNIFDNQGXRCFDV-FQEVSTJZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.58, ALogP 5.51, HBA 6, HBD 4, PSA 131.77, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1
InChIKey: NANAONFNJKBZQE-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIKey: LAJHRQQVGFRLQL-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 4.29, HBA 8, HBD 3, PSA 155.32, QED 0.3
Compound (SMILES): Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: XKNDLPMAXNMALL-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: SSMMEOSYEUOMIT-KRWDZBQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.52, ALogP 3.82, HBA 8, HBD 3, PSA 141.76, QED 0.34
Compound (SMILES): CCNc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIKey: CEKSBBZAKLNEBU-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.36, HBA 8, HBD 3, PSA 127.77, QED 0.29
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: XMNABEGDUNNDFW-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529, ALogP 4.96, HBA 8, HBD 4, PSA 157.55, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: AGYJPEBXFSGBHP-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.57, ALogP 4.18, HBA 9, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DGPCIFPFGHXRIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 446.45, ALogP 5.55, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: LJVDXVHUFXOWBO-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 3.4, HBA 9, HBD 5, PSA 200.64, QED 0.19
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: SFZRRWGLLPCDSK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: LFQBDZIKMOOKIP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 508.5, ALogP 4.9, HBA 8, HBD 0, PSA 90.06, QED 0.38
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)(c2cccc(O)c2)CC1
InChIKey: VVLJTJUIMGZRJC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.59, ALogP 4.91, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCC(O)(CC)c1ccc(C2(c3cccc(C(N)=O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: NSZMMTQRGQBJNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.6, ALogP 4.59, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(O)(CC)CC)cc2)(c2cccc(C(N)=O)c2)CC1
InChIKey: MAPOTTLVIWZPHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.67, ALogP 5.61, HBA 3, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: OKNXWFSWOBEIQA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): CCCCN1CCCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)C1
InChIKey: RTMAZPQMEHLOAT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.59, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: ZAKIMSJDFSDBER-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.62, ALogP 4.91, HBA 5, HBD 1, PSA 56.67, QED 0.56
Compound (SMILES): CS(=O)(=O)NC1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F)CC2
InChIKey: VWOJFPIKCAIJFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.06, ALogP 2.4, HBA 6, HBD 1, PSA 117.69, QED 0.61
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: OPPYXCWIDMCXMM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human liver microsome SCD1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: KUMWGYXMHZMCTE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor by GTPgammaS bunding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.65, ALogP 4.31, HBA 5, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: FSSRGWRMAQZYCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 446.45, ALogP 5.52, HBA 5, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: XBWKFFVZKTYRJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: TXKFTWAELLNECY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 474.5, ALogP 6.3, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: BEGFQLFGEWZPNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490.5, ALogP 5.28, HBA 6, HBD 1, PSA 80.9, QED 0.38
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: NKFDLBSCCAQKKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 440.95, ALogP 5.97, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: VQRTZDLCUUUFRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.52, ALogP 5.19, HBA 6, HBD 0, PSA 84.46, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3cccc(-c4c(C(C)C)nc5c(Cl)cccn45)c3)c2)cc1
InChIKey: IAVNBGWOUPTSOV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 576.12, ALogP 7.4, HBA 6, HBD 0, PSA 73.14, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(C)C)nc4c(Cl)cccn34)c2)c1
InChIKey: ZLCICKWEGSYHOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.97, ALogP 5.48, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: WVXVZSIOYIMDMF-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIKey: YVLZLCWGCDOOAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.51, ALogP 5.58, HBA 4, HBD 0, PSA 51.44, QED 0.39
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DMUPDMHGBPGHOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
InChIKey: MFMOPHUIDZZWJE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 431.5, ALogP 2.84, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21
InChIKey: RMYZIRFUCOMQRH-CAJLXGCNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3566.15 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2074.9 nM (pChEMBL 5.679999828338623)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP1 incubated for 5 mins by fluorescence method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 29730 nM (pChEMBL 4.53000020980835)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: PWNVOGDWQJPQDN-ZQHSETAFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.59, ALogP 4.09, HBA 9, HBD 1, PSA 146.41, QED 0.38
Compound (SMILES): CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZRVNMEZPZXJOIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.46, ALogP 5.07, HBA 5, HBD 1, PSA 68.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIKey: VNYAKMBEQSGVBU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Mixed inhibition of yeast Hst2 using Acetyl-lysine substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.49, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: TZYCCDLCJHIAHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 1.3, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): COCCOCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: FOURIWOYGUHXMN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 0.96, HBA 9, HBD 2, PSA 128.74, QED 0.49
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: VPHQWEXBHGIBGV-OCOZRVBESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.48, ALogP 2.79, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: GPEAKTSELXSASN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.86, ALogP 6.15, HBA 3, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UMPNKZORJDFNCA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin by para-nitroanilide release assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XROLQKSRXCUQAD-QCUYGVNKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 540.39, ALogP 1.51, HBA 9, HBD 4, PSA 125.19, QED 0.35
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIKey: PJHHHEVXZRKZJY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tissue plasminogen activator by para-nitroanilide release assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.01, ALogP 2.82, HBA 7, HBD 1, PSA 112.81, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QJASBJLIRRYHNM-KSVNGYGVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 552.4, ALogP 1.66, HBA 9, HBD 4, PSA 125.19, QED 0.34
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(C)(C)O)c2)c1
InChIKey: MMQLCGFOEBSWCN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 403.91, ALogP 6.88, HBA 3, HBD 1, PSA 42.35, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1
InChIKey: PLESVMIYTJFJPE-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.27, ALogP 2.17, HBA 4, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJGVCGYKHQZFKY-GRXQJBFDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 566.42, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUEDTBNXXLQHND-GRXQJBFDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 566.42, ALogP 2.05, HBA 9, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: KKPXMFGSPSGBQW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: YRWXCMJJJAVQPM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 437.93, ALogP 7.51, HBA 3, HBD 1, PSA 42.35, QED 0.31
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JZHGBILVGRSOHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 485.51, ALogP 7.8, HBA 3, HBD 1, PSA 42.35, QED 0.27
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AIZFRFCHCJRXFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.56, ALogP 8.53, HBA 3, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(CO)cc2)c1
InChIKey: PPAHYKJOKMIXNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: XDZOIFDRIKSTAY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIKey: INKFULVHFNENLA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.57, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: PKMNMSCDYRNEDJ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 5.28, HBA 4, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: JUZWEMPFFFBUCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity to LPA3
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39