lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(c2ccc(-c3ccccc3)cc2)CCNCC1.Cl
InChIKey: OLKJYHQIOMHAQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 309.41, ALogP 3.54, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCNCC1.Cl
InChIKey: NIVCOGLYYRLNPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.37, ALogP 3.02, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Oc1cccc(-c2cc(Nc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: VPAXYWZGMCIWNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 349.39, ALogP 2.82, HBA 7, HBD 2, PSA 83.4, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cn1
InChIKey: YMQHMPUWBKBXEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.42, ALogP 2.83, HBA 8, HBD 2, PSA 92.63, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccnn2C)cc1NC(=O)c1cnn(-c2ccccc2F)c1N
InChIKey: AZXHIHJZWAVGAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.45, ALogP 3.14, HBA 7, HBD 3, PSA 119.86, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N
InChIKey: HFTDLOVSQHYBFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.4, ALogP 3.39, HBA 7, HBD 3, PSA 128.07, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CCCC3(O)C(F)(F)C(F)(F)F
InChIKey: UXIHHFHUOJSWII-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 3.76, HBA 2, HBD 2, PSA 59.81, QED 0.78
Compound (SMILES): OC1(C(F)(F)F)c2[nH]c3c(Cl)cc(Cl)cc3c2CCC1(F)F
InChIKey: ZNQUFMFGFSMGLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.11, ALogP 4.81, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): O=C(c1ccc2occc2c1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: HLYKZUHDUDNXQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 424.93, ALogP 4.59, HBA 4, HBD 0, PSA 45.92, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)o1
InChIKey: DVFSAKUPFCXDBO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.9, ALogP 3.75, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): CCCCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: WSILZVNXWWOLEZ-MKKUMYSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 545.65, ALogP 5.15, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n([C@H](c4ccc(Cl)cc4)C(F)F)c12)[C@@H](CC(=O)O)CCC3
InChIKey: ZWDYQIHXRVDJES-LRTDBIEQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 499.94, ALogP 5.59, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C#N)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: GAHHWDHNPJYTSC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 564.53, ALogP 8.16, HBA 4, HBD 0, PSA 62.56, QED 0.27
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIKey: AKRVYESJGFQGPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.47, ALogP 5.07, HBA 6, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)csc3c2)nn1)C(F)(F)F
InChIKey: OAPVSBAGXAEPFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.46, ALogP 5.37, HBA 5, HBD 1, PSA 50.94, QED 0.48
Compound (SMILES): O=c1[nH]ccc2nc(Nc3c(Cl)cccc3Cl)c3ccc(F)cc3c12
InChIKey: ZGBZDEDHSMWXEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.2, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CC1(C)C2CCCC1(C)[C@@H]2Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIKey: FFSCPZBJYXHNHZ-GXPWMBGSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.45, ALogP 4.84, HBA 3, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=c1[nH]ccc2nc(NC3CCC3)c3ccc(F)cc3c12
InChIKey: UQGCDSQHWUMCPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 283.31, ALogP 3.18, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: UNTKQXWERZKNSH-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.37, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIKey: YHTLRXRPPLQTCS-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.78, ALogP 2.48, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: WKEXHYHSAHUFKA-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 24630 nM (pChEMBL 4.610000133514404)
Descriptors: MW 379.24, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): COCCCNC(=O)COc1ccc2[nH]c(=O)c(S(C)(=O)=O)c(CCc3ccccc3)c2c1
InChIKey: BOVAPDGGXUWXJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 2.25, HBA 6, HBD 2, PSA 114.56, QED 0.41
Compound (SMILES): Cn1c(=O)c(S(C)(=O)=O)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21
InChIKey: QEOBHVHLWKBNJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 3.42, HBA 6, HBD 1, PSA 94.47, QED 0.38
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1
InChIKey: ZRCPJFACEZIVJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.83, ALogP 3.34, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2cc(Cl)ccn2)CC1
InChIKey: WAABMYGFDUQYHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.83, ALogP 2.6, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: ARALODMXRQSQDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 311.38, ALogP 1.95, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=S(=O)(Nc1cncc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1)c1ccccc1
InChIKey: ICWONVDJUPQXIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.49, ALogP 4.49, HBA 5, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIKey: UNMOFIMYKFXMJC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 486.55, ALogP 5.11, HBA 6, HBD 2, PSA 106.2, QED 0.33
Compound (SMILES): Cc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: JOBQMBHNCXPGBC-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: JOBQMBHNCXPGBC-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-LLVKDONJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): C#CCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: BTBUVGCYGINDLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.46, ALogP 3.58, HBA 5, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): Cc1csc2nc(OCC3CCN(C/C=C/I)CC3)c3cccn3c12
InChIKey: AVLHCMOYQQLHGG-XVNBXDOJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.38, ALogP 4.9, HBA 5, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)c1ccc(Cl)cc1
InChIKey: ZUZNQUMWINKROQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.93, ALogP 5.21, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCC[n+]1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: RIFHWTDBDQTSJU-UHFFFAOYSA-O
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.34, ALogP 3.23, HBA 3, HBD 1, PSA 75.7, QED 0.45
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)OCC
InChIKey: XANIXWWKHUPJAN-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 302.44, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)N(C(=O)C[n+]1ccc(C=NO)cc1)C(C)C
InChIKey: VQOIIKQYUBJBAH-UHFFFAOYSA-O
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.78, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.OC(COC1CCCCC1)CN1CCCCC1
InChIKey: PUIBNVDNJQPXNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.37, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C
InChIKey: OXEZAVCIAXOZQW-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.55, ALogP 4.78, HBA 8, HBD 1, PSA 89.72, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)CCn2cncn2)cc1
InChIKey: ONECUVOFHUULNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.51, ALogP 3.35, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)NCCCc1ccccc1
InChIKey: DBJJKOLLTRJPDJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O
InChIKey: WEDNYZSWAYARFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.51, ALogP 2.63, HBA 8, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)NC2=NCCS2)C(C)C)c1
InChIKey: CNDBFWAROCCTTA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.59, ALogP 1.69, HBA 6, HBD 2, PSA 107.94, QED 0.64
Compound (SMILES): Cc1nc(NC(=O)CN2CCN(c3ccccc3F)CC2)sc1C(=O)N(C)C
InChIKey: ZNPUDPNRFOZHCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.5, ALogP 2.05, HBA 6, HBD 1, PSA 68.78, QED 0.82
Compound (SMILES): Cc1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: QGDBFZRLIMUGCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.39, ALogP 4.11, HBA 2, HBD 0, PSA 17.3, QED 0.76
Compound (SMILES): CN1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1
InChIKey: WXRVZOTVLDSVPA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.43, ALogP 1.38, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1ccco1
InChIKey: HAPIGDQRNYDFIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.41, ALogP 2.52, HBA 3, HBD 2, PSA 74.58, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: ANTGCQXXVVWFCQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cc(C)on2)CC1
InChIKey: NTRZYIRTONKROI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.87, ALogP 3.66, HBA 5, HBD 0, PSA 72.64, QED 0.73
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1
InChIKey: LDBKDVBDZFGKHC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)c(Cl)c1
InChIKey: TYCQEPMKZPSJTN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.9, ALogP 2.76, HBA 7, HBD 1, PSA 86.06, QED 0.7
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: MHHTWKBDNUUNRL-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  10580 nM (pChEMBL 4.97599983215332)
Descriptors: MW 354.48, ALogP 3.64, HBA 5, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN(C)CC1OCCO1
InChIKey: KZZIPHZUEVQSHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 1.21, HBA 7, HBD 2, PSA 102.12, QED 0.7
Compound (SMILES): NC(=NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1
InChIKey: ZNIFCGNLDPWOHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.27, ALogP 1.4, HBA 6, HBD 1, PSA 120.71, QED 0.29
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: BXPLERLAOZCPCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.5, ALogP 4.27, HBA 6, HBD 2, PSA 102.79, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3ccccc3)o2)c1C.Cl
InChIKey: VRJRBICCHFBSQH-NTISSMGPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.66, HBA 6, HBD 2, PSA 94.04, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(CNS(=O)(=O)c2c(C)ccc3nsnc23)o1
InChIKey: WILQRVFOSWEJSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.44, ALogP 2.25, HBA 8, HBD 1, PSA 111.39, QED 0.65
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN
InChIKey: HAVMNTNUJKKBER-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 0.86, HBA 6, HBD 3, PSA 114.18, QED 0.44
Compound (SMILES): CSc1nc2c(cc1C#N)CCCCC2
InChIKey: PVMOBFWFZJAJJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 218.32, ALogP 2.94, HBA 3, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): Cc1nnc(S)n1Cc1ccccc1
InChIKey: KPEVOVMFLHPYIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.29, ALogP 1.92, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: PSBUYJXUXCNXSV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 2.64, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): NNC(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: LVPLGMIOSVEITG-RKDXNWHRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 176.22, ALogP 0.78, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)nn1
InChIKey: CATUHLOREXQBLO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.25, ALogP 1.5, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): COCCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn12
InChIKey: LOSVVVVBONSYEC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.37, ALogP 3.07, HBA 5, HBD 1, PSA 51.45, QED 0.74
Compound (SMILES): COc1cc(OC)nc(NC(=O)COC(=O)C2CCCCC2)n1
InChIKey: CDOQKQQCBIJZAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 1.56, HBA 7, HBD 1, PSA 99.64, QED 0.79
Compound (SMILES): O=C(Nc1cccn2ncnc12)c1ccc(Cl)cc1Cl
InChIKey: DXZACKWREOIBEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1
InChIKey: HKQUWNKNWQDPIM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.49, ALogP 3.9, HBA 6, HBD 0, PSA 76.57, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CNCC2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: NKWGOTMXUGZGQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.49, ALogP 2.05, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): [O-]/[N+](=C/c1ccco1)c1ccccc1
InChIKey: WQJCQUFEPWCYAW-FMIVXFBMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 187.2, ALogP 2.54, HBA 2, HBD 0, PSA 39.21, QED 0.31
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccccc1
InChIKey: RWGUXCDBTHFFBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.5, ALogP 3.35, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIKey: XJKKSBPFVAILDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.56, ALogP 3.39, HBA 6, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): COC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIKey: CBBRQFJAIRZQJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.41, ALogP 0.7, HBA 8, HBD 1, PSA 99.4, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: JKHXEXJEUUACGT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 1.88, HBA 5, HBD 0, PSA 95.31, QED 0.84
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1
InChIKey: JGPOMADTJWAHLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.39, ALogP 1.52, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZEGYRNJAMYUBAO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.36, ALogP 3.65, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2nc1Cl
InChIKey: GFKTZPYMVPFJEQ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.73, ALogP 4.05, HBA 4, HBD 1, PSA 85.13, QED 0.45
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: KBXMQGWYLAULEO-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 296.3, ALogP 3.4, HBA 4, HBD 0, PSA 41.91, QED 0.87
Compound (SMILES): COC(=O)CSc1nc2cc3c(cc2cc1C)OCCO3
InChIKey: WOGCRYGRFWNZAP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.36, ALogP 2.58, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12
InChIKey: VGOHJQJTWDTKLK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.46, ALogP 4.98, HBA 5, HBD 1, PSA 72.95, QED 0.54
Compound (SMILES): COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1
InChIKey: CVNUMLMIVJNQST-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.44, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIKey: TUIVKMJOAKYKTQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 = 21682 nM (pChEMBL 4.659999847412109)
Descriptors: MW 438.51, ALogP 2.96, HBA 6, HBD 1, PSA 87.64, QED 0.64
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1C
InChIKey: YUWCBXJBWVRDOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.47, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1
InChIKey: LUILQJSRCLBTFC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.57, ALogP 3.08, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1
InChIKey: NRPDUVMCEIKZIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.53, ALogP 4.17, HBA 3, HBD 1, PSA 27.74, QED 0.82
Compound (SMILES): Cc1cc2nc(CCN(Cc3cccnc3)C(S)=Nc3ccc(F)cc3)[nH]c2cc1C
InChIKey: ZNERFEJCRFYHII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.56, ALogP 5.38, HBA 3, HBD 2, PSA 57.17, QED 0.24
Compound (SMILES): CSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FPKHNNQXKZMOJJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.35, ALogP 2.12, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23
InChIKey: FIRPJTOEHORZIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.52, ALogP 3.28, HBA 4, HBD 3, PSA 119.57, QED 0.39
Compound (SMILES): CSc1cccc(NC(S)=Nc2ccc(F)cc2)c1
InChIKey: LQVHUUVFQRNPHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.4, ALogP 4.58, HBA 2, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1cccc(F)c1)c1nc2ccccc2s1
InChIKey: UQVMNWMKRAJTQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 5.73, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1
InChIKey: GMJFDXNBQXPFQS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.35, ALogP 2.83, HBA 6, HBD 1, PSA 81.42, QED 0.74
Compound (SMILES): NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc2C1
InChIKey: DHJLYIDBARDTEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.36, ALogP -0.61, HBA 10, HBD 3, PSA 154.01, QED 0.32
Compound (SMILES): Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(F)cc1.[Br-]
InChIKey: GURZEMIZNRPRTF-UHFFFAOYSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.33, ALogP 2.8, HBA 2, HBD 0, PSA 25.88, QED 0.54
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: UFYOUYUZKDXZAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 247.25, ALogP 1.17, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: QBEGUTHCSOWVOB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 12496 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 3.5, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: ZCRJBSKEADQYHE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2
InChIKey: CAAQFTZFEXECTI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.85, ALogP 4.27, HBA 3, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCCC[C@@H]1CN=C(S)N1CCCC
InChIKey: CZHSUEDMVHNQOG-SNVBAGLBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.38, ALogP 2.95, HBA 2, HBD 1, PSA 15.6, QED 0.67
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: NZPMDRMCCRWCCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: HDTJHCGXPKFKQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.48, ALogP 1.76, HBA 5, HBD 0, PSA 79.81, QED 0.75