lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(c2ccc(-c3ccccc3)cc2)CCNCC1.Cl
InChIKey: OLKJYHQIOMHAQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 3209 nM (pChEMBL 5.489999771118164)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.37, ALogP 3.02, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cn1
InChIKey: YMQHMPUWBKBXEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.42, ALogP 2.83, HBA 8, HBD 2, PSA 92.63, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N
InChIKey: HFTDLOVSQHYBFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.4, ALogP 3.39, HBA 7, HBD 3, PSA 128.07, QED 0.45
Compound (SMILES): O=C(c1ccc2occc2c1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: HLYKZUHDUDNXQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 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), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 499.94, ALogP 5.59, HBA 4, HBD 1, PSA 76.37, QED 0.48
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 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.46, ALogP 5.37, HBA 5, HBD 1, PSA 50.94, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: UNTKQXWERZKNSH-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
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 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
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 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 20880 nM (pChEMBL 4.679999828338623)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.61, ALogP 3.42, HBA 6, HBD 1, PSA 94.47, QED 0.38
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIKey: UNMOFIMYKFXMJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by high throughput assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CCC[N+](CC#Cc1ccccc1)(CCC)CC(=O)c1ccc(Cl)cc1
InChIKey: ZUZNQUMWINKROQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.34, ALogP 3.23, HBA 3, HBD 1, PSA 75.7, QED 0.45
Compound (SMILES): CC(C)N(C(=O)C[n+]1ccc(C=NO)cc1)C(C)C
InChIKey: VQOIIKQYUBJBAH-UHFFFAOYSA-O
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 264.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.78, QED 0.38
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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
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 = 3548.1 nM (pChEMBL 5.449999809265137)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.59, ALogP 1.69, HBA 6, HBD 2, PSA 107.94, QED 0.64
Compound (SMILES): Cc1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: QGDBFZRLIMUGCI-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 266.39, ALogP 4.11, HBA 2, HBD 0, PSA 17.3, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: ANTGCQXXVVWFCQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(OCC(=O)O)c2)c1
InChIKey: LDBKDVBDZFGKHC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21
InChIKey: MHHTWKBDNUUNRL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
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: 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 = 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): 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: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (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: 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 382.49, ALogP 3.66, HBA 6, HBD 2, PSA 94.04, QED 0.61
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN
InChIKey: HAVMNTNUJKKBER-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.38, ALogP 0.86, HBA 6, HBD 3, PSA 114.18, QED 0.44
Compound (SMILES): Cc1nnc(S)n1Cc1ccccc1
InChIKey: KPEVOVMFLHPYIS-UHFFFAOYSA-N
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 = 100000 nM (pChEMBL 4)
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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.46, ALogP 2.64, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)nn1
InChIKey: CATUHLOREXQBLO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 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: 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 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CNCC2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: NKWGOTMXUGZGQX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.49, ALogP 2.05, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIKey: XJKKSBPFVAILDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.56, ALogP 3.39, HBA 6, HBD 1, PSA 92.26, QED 0.43
Compound (SMILES): CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1
InChIKey: JGPOMADTJWAHLY-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 = 10000 nM (pChEMBL 5)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.36, ALogP 3.65, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIKey: KBXMQGWYLAULEO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 3467 nM (pChEMBL 5.460000038146973)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.47, ALogP 4.26, HBA 5, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): COc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1
InChIKey: NRPDUVMCEIKZIM-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.53, ALogP 4.17, HBA 3, HBD 1, PSA 27.74, QED 0.82
Compound (SMILES): CSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FPKHNNQXKZMOJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.35, ALogP 2.12, HBA 4, HBD 2, PSA 75.63, QED 0.8
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.36, ALogP -0.61, HBA 10, HBD 3, PSA 154.01, QED 0.32
Compound (SMILES): CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: UFYOUYUZKDXZAK-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 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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): Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIKey: QVKIOAOYTMVPNK-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.38, ALogP 4.24, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIKey: TURUTOUZTIIYOD-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 247.72, ALogP 3.83, HBA 2, HBD 0, PSA 22, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: LPIUNLQZZIKWNV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.47, ALogP 3, HBA 7, HBD 1, PSA 97.03, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(C)c(Oc2ccccc2)c(O)n1
InChIKey: VFXNJSLVXKMUML-UHFFFAOYSA-N
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.27, ALogP 2.24, HBA 5, HBD 2, PSA 84.34, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: UYORWZMMHHZTDY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 531.43, ALogP 3.78, HBA 6, HBD 1, PSA 87.64, QED 0.52
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2sc(N(C)C)nc2Cl)C1
InChIKey: JXGFCGLSANWZBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.97, ALogP 4.33, HBA 6, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIKey: LDOOVXMCUJAASK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.7, ALogP 1.59, HBA 6, HBD 2, PSA 103.57, QED 0.86
Compound (SMILES): Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1F
InChIKey: CGOOLNSDYFPRKI-UHFFFAOYSA-N
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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.73, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.73
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIKey: CAWYCBRBZMYZNF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.48, ALogP 2.95, HBA 8, HBD 1, PSA 99.52, QED 0.61
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1cccnc1
InChIKey: BYEKKJACJDAUGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.36, ALogP 1.39, HBA 3, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3cc(F)ccc3s2)c1
InChIKey: OEVXXWZSBLQTBD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.33, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIKey: ODUDHECQJMUBAK-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 304.4, ALogP 2.46, HBA 7, HBD 0, PSA 60.15, QED 0.7
Compound (SMILES): CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1cccc2ccccc12
InChIKey: AEZZDPHKXMCIQN-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 454.55, ALogP 2.76, HBA 8, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCN(c2ccc(F)cc2)CC1)NCc1cccs1
InChIKey: DLFDYEWQPSRUQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.43, ALogP 2.33, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)c1ccsc1NS(=O)(=O)c1ccccc1
InChIKey: NTCOWKHOCGGHHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.36, ALogP 2.34, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIKey: YPBKSQDRKIFGAS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 349.7, ALogP 2.19, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NCKCTYVUAHLNCV-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 472.01, ALogP 2.96, HBA 5, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): CN(Cc1nc(-c2cccs2)no1)CC1COCCO1
InChIKey: QVWLQADPTQMGDM-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 295.36, ALogP 1.65, HBA 7, HBD 0, PSA 60.62, QED 0.84
Compound (SMILES): CCc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: JPYYGCCNVVBUPE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: BSVYIXNUCHGZJO-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 356.81, ALogP 2.87, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc3ccccc3c2)CCCCC1
InChIKey: MRFDGPBJIFXZIT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.41, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccccc1Cl
InChIKey: BYPMLXJTXCLBOI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIKey: OPBCMEHXQLJRNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.85, ALogP 4.64, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: MKYSVZYVSCYGPR-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 336.44, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: XDUUHYPIANDGON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.37, ALogP 3.06, HBA 7, HBD 2, PSA 98.78, QED 0.73
Compound (SMILES): CN(/C=C/C(=C/C=[N+](/C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1
InChIKey: RFPDFESDVUGLCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 3.52, HBA 5, HBD 0, PSA 72.68, QED 0.15
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(C)=O)cc2)CC1
InChIKey: YTJCWMIZTKFNDS-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 338.43, ALogP 1.89, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2c(C)c(C)sc2n1.Cl
InChIKey: VAWZKJZOHZPGPU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.52, ALogP 3.34, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): COC(=O)c1c(C)c(C)nc(N)c1C#N
InChIKey: UDIWZAKXBMYXJZ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.22, ALogP 0.94, HBA 5, HBD 1, PSA 89, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: QRMGFNYBISLMES-XSFVSMFZSA-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 467.91, ALogP 2.59, HBA 6, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SASXSAZGEGVRQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.36, ALogP 1.77, HBA 7, HBD 1, PSA 100.16, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1OC
InChIKey: VKZNLKXYXKGBOP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.55, ALogP 2.53, HBA 9, HBD 2, PSA 115.58, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCOCC2)cc1
InChIKey: VWHYJSXMYUFBNR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.45, ALogP 3.82, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCOC(=O)COc1ccc(C2CC(C)=NN2c2ccccc2)cc1
InChIKey: RXCVAYSJNKDUCI-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 338.41, ALogP 3.96, HBA 5, HBD 0, PSA 51.13, QED 0.75