lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)C3(C(=O)Nc4ccc(-c5cccc6[nH]nc(N)c56)cc4)CC3)ccc2Cl)CC1
InChIKey: XXYCLHHKLNBDGV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 558.09, ALogP 4.57, HBA 6, HBD 4, PSA 119.38, QED 0.25
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c4ccccc34)c12
InChIKey: JZFICDFIMASTPB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-MET (unknown origin) using poly (Glu, Tyr) substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.52, ALogP 5.46, HBA 4, HBD 4, PSA 112.9, QED 0.25
Compound (SMILES): CCN(CC)CCCNc1cc(C)nc2c3cc4ccccc4nc3nn12
InChIKey: WYJBZJTVBKKVNU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in HEK293 cells
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.48, ALogP 3.88, HBA 6, HBD 1, PSA 58.35, QED 0.51
Compound (SMILES): O=C(CBr)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: KNMDTJQEAYPHQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 52880 nM (pChEMBL 4.28000020980835)
Descriptors: MW 377.21, ALogP 3.6, HBA 3, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CBr)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: CECISKAJRGZPTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.7, ALogP 4.43, HBA 3, HBD 1, PSA 52.9, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccccc3O)C2)cc1
InChIKey: VRMYKABCYNPNTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 393.49, ALogP 3.56, HBA 5, HBD 1, PSA 65.37, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccccc3O)C2)cc1
InChIKey: PQBUVRUUEWUAIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 45610 nM (pChEMBL 4.340000152587891)
Descriptors: MW 377.49, ALogP 3.86, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: VXYHYCDUSKWNIC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 50580 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.46, ALogP 3.56, HBA 4, HBD 1, PSA 56.14, QED 0.9
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: CRNJJKJZFIHFKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 47360 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.45, ALogP 3.69, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIKey: MRGBKKRCSBNYAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 40090 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.91, ALogP 4.21, HBA 4, HBD 1, PSA 56.14, QED 0.84
Compound (SMILES): N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
InChIKey: MBZWOQRTHFWTTJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.41, ALogP 1.71, HBA 5, HBD 4, PSA 106.41, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c(O)c3cccnc23)cc1
InChIKey: HNIYEKYDHIZXQN-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.56, ALogP 4.19, HBA 6, HBD 2, PSA 113.43, QED 0.42
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2
InChIKey: OSVXMRPHCRYSSM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.5, ALogP 2.49, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: PIORVNFUQCHYMH-XZOQPEGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.49, ALogP 3.64, HBA 8, HBD 1, PSA 117.23, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIKey: XJVRPHKDIWXBQF-DAFODLJHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 530.53, ALogP 1.53, HBA 7, HBD 1, PSA 130.52, QED 0.56
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1
InChIKey: IAYNMADNUFPUBT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIKey: LVXSUFRCWLBLRU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.5, ALogP 1.67, HBA 6, HBD 2, PSA 135.48, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cs2)cc1[N+](=O)[O-]
InChIKey: MAEJGERGFGCNSV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 10100 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 3.68, HBA 7, HBD 1, PSA 119.27, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIKey: NSVSPRIFPZGULD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 427.44, ALogP 1.31, HBA 8, HBD 2, PSA 161.78, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](OC(=O)NS(=O)(=O)c1ccc(C)cc1)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: FQSGLLNICMDDKT-RPWUZVMVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 576.42, ALogP 4.57, HBA 8, HBD 1, PSA 117.23, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2
InChIKey: UUUZLVGVVLXOFO-FCHUYYIVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 564.34, ALogP 4.12, HBA 8, HBD 1, PSA 117.23, QED 0.5
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BUOPVENHEIGACE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.51, ALogP 2.63, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1ccc(C2C=C3CNS(=O)(=O)C3CC2OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ITGLOEUDWRNRTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.47, ALogP 3.65, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: JOMFZGFUHNEYJM-BJKOFHAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.53, ALogP 3.81, HBA 8, HBD 1, PSA 117.23, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UPCAWNYZCORUSO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 434.43, ALogP 2.38, HBA 8, HBD 1, PSA 149.75, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc3cccnc23)c(C)c1
InChIKey: IVESLTHGGMMWTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.42, ALogP 3.96, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1
InChIKey: AVTCXIWRRFKOKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.57, ALogP 4.45, HBA 5, HBD 2, PSA 105.23, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(O)c2ncccc12
InChIKey: XFKQAZQQRYZUAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 9127.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: DTNXRHFGJWHUNS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 422.42, ALogP 1.48, HBA 8, HBD 1, PSA 141.91, QED 0.38
Compound (SMILES): O=C(O)Cc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIKey: HVROOIHVMHFTDR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.52, ALogP 1.06, HBA 7, HBD 1, PSA 130.52, QED 0.6
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: FSASAUKVKFZKJM-AWEZNQCLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.36, ALogP 1.06, HBA 5, HBD 4, PSA 141, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(Nc3cc(Cl)ccc3O)nc3ccccc23)CC1
InChIKey: TWGZFJFLAXFGDI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 530.44, ALogP 4.9, HBA 7, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OC(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: QKWZASKYUXKQSZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.58, ALogP 3.84, HBA 7, HBD 1, PSA 132.68, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc21
InChIKey: MEYQDWAOCLDIAW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.44, ALogP 3.81, HBA 5, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1
InChIKey: JJLXMIHSIBDIDE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.81, ALogP 3.46, HBA 5, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: IEJLCCKVLYGYLD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 433.4, ALogP 1.14, HBA 8, HBD 1, PSA 152.99, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCCCC1
InChIKey: RQWYQCNLAJJRFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 292.36, ALogP 2.12, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2[nH]c1=O
InChIKey: XZBAWVIBGQUVGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.53, ALogP -0.32, HBA 8, HBD 2, PSA 158.94, QED 0.45
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): O=C1CCCC2=C1C1(CCS(=O)(=O)C1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: WRFAPXCHZDSSEA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of GALK (unknown origin) incubated for 1 hr and measured by qHTS assay
Measurement: IC50 = 6676.9 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.43, ALogP 1.76, HBA 8, HBD 2, PSA 113.66, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(OC)cc3cccnc23)cc1
InChIKey: LLAGJSXFBPJKGO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): C=C1CCN(C(CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: LCEZFLVYZRWFJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.61, ALogP 4.26, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: WWOSUMKIIWMTPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.43, ALogP 3.35, HBA 6, HBD 1, PSA 84.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: FSASAUKVKFZKJM-CQSZACIVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.36, ALogP 1.06, HBA 5, HBD 4, PSA 141, QED 0.57
Compound (SMILES): COCOc1c2c(c(OCOC)c3c(OCOC)cccc13)/C(=N/NS(C)(=O)=O)C1=C2CCCC1
InChIKey: ZGAAGSLKYZTKCF-YYDJUVGSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.58, ALogP 3.38, HBA 9, HBD 1, PSA 113.91, QED 0.36
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: FVEDETFZSIPJEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Br)s1
InChIKey: AXCGZYGVGWLASK-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 385.26, ALogP 3.57, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIKey: WHAGCJQWGYBKNF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.49, ALogP 2.1, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YSUGMJRQWZNIKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.62, ALogP 4.24, HBA 7, HBD 1, PSA 119.27, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIKey: PLJHLURSKDGDTH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 462.36, ALogP 2.69, HBA 8, HBD 1, PSA 141.91, QED 0.38
Compound (SMILES): CCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: OKEYLXGAJZVHLC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.54, ALogP 2.87, HBA 7, HBD 1, PSA 132.68, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2ccccc2c1
InChIKey: MAZMYJGUAOTQGL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.4, ALogP 4.19, HBA 3, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-]
InChIKey: SWAQWSCZKIGHGZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 480.8, ALogP 3.47, HBA 7, HBD 1, PSA 132.68, QED 0.38
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NGWLUMJRYXLLMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.51, ALogP 2.48, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
InChIKey: RLZJNPJCERRTFV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): Cc1ccc(CN2C(=O)C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)C/C=C\C2c2ccc(C)cc2)cc1
InChIKey: IAJIALKWPWMZEW-IXJBAWMBSA-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 524.69, ALogP 6.22, HBA 3, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PZVZRDNUKSKILR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.59, ALogP 3.98, HBA 7, HBD 1, PSA 119.27, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: OPFFFQUOJSIVMK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
InChIKey: MAVDNGWEBZTACC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Enzyme Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAMS and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QZUGMNXETPARLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Di-Ub IQF as substrate incubated for 15 mins by K63-2 assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 517.55, ALogP 6.19, HBA 5, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChIKey: QDCJDYWGYVPBDO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human KG-1 cells assessed as inhibition of G-CSF induced STAT3 phosphorylation incubated for 60 mins by western blot assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 471.53, ALogP 5.88, HBA 5, HBD 3, PSA 95.86, QED 0.28
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.52, ALogP 5.52, HBA 4, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): C[C@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-JKJWBTBISA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage clamp assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc2[nH]c(=S)sc2c1
InChIKey: XZCFYWWZCCVGFB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV-1 protease using fluorogenic peptide substrate incubated for 30 mins prior to substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 357.37, ALogP 3.67, HBA 6, HBD 1, PSA 96.31, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OWJJBQYIPYVYTR-NSOBERRGSA-N
Target: Apical membrane antigen 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q7KQK5
Assay: Binding affinity to Plasmodium falciparum 3D7 AMA1 373W insertion mutant expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2367.9
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FHWSAZXFPUMKFL-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.88, ALogP 6.17, HBA 4, HBD 2, PSA 80.14, QED 0.36
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: GYUXUICMHBXIKL-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1beta1gamma1
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.91, ALogP 7.05, HBA 4, HBD 3, PSA 95.44, QED 0.26
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: JKGJLUCJLNJXKG-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 565.67, ALogP 4.09, HBA 7, HBD 1, PSA 115.63, QED 0.41
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SHHUPGSHGSNPDB-UHFFFAOYSA-N
Target: Adiponectin receptor protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V24
Assay: Binding affinity to AdipoR2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 428.53, ALogP 4.08, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): C=CCOC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1
InChIKey: IDIQQPLBINKKEN-UXBLZVDNSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 308.13, ALogP 2.79, HBA 4, HBD 1, PSA 70.32, QED 0.4
Compound (SMILES): C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
InChIKey: PRQMVINTAOQQLP-BJMVGYQFSA-N
Target: Protein tyrosine phosphatase type IVA 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12974
Assay: Inhibition of PRL2 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 338.16, ALogP 2.8, HBA 5, HBD 1, PSA 79.55, QED 0.39
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)OC(C)C)cc(Br)c1O
InChIKey: PGEHNSOQXOGUJN-ONNFQVAWSA-N
Target: Protein tyrosine phosphatase type IVA 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12974
Assay: Inhibition of PRL2 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 340.17, ALogP 3.02, HBA 5, HBD 1, PSA 79.55, QED 0.52
Compound (SMILES): Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
InChIKey: FBVOPOZVLBHOHR-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: DVDBEYNANPBGPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: LOUUYASGVWWLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: WGEMFYPGQRNTAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.39, ALogP 4.84, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XDZNFDLKOADAIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.42, ALogP 5.23, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: HLJNMNGILDJVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.49, ALogP 5.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: IPEYXJWSWJYBLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 420.49, ALogP 4.54, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: GJWAWLRBHUSCMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 474.46, ALogP 5.43, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: MXUCGKHCNSQKER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.46, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
InChIKey: FEGRSUIQAKRFCI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: HERYOHUMBQWYLK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 475.52, ALogP 4.04, HBA 8, HBD 1, PSA 93.49, QED 0.43
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3-c3cccnc3)cc2)nc2ccccc21
InChIKey: XQWMRWCBZDBAJA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 406.45, ALogP 5.05, HBA 6, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: BVGRLIKCJLZVRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: VWAWBZYBSWVMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.34, ALogP 3.94, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: QLNOXJSKJFHDTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: SPXAKPOXBCYGEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PNXHUKPFSGHNBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: KDXXYHDZDWLQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1
InChIKey: OLIKAINVOFFOAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.78
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.54, ALogP 3.64, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(F)ccc2C)cnn1-c1ccccc1
InChIKey: PJFGSQKDVQAESF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MSK1 as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.4, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.74