lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: VBUFEYZCVBBRCN-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 499.42, ALogP 4.26, HBA 5, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: TUBFLBWKCLRFTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC
InChIKey: LIFGQVFZCIHISM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 438.53, ALogP 4.85, HBA 8, HBD 2, PSA 110.26, QED 0.47
Compound (SMILES): CCCn1c(NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIKey: XBLUXDRZFREBQD-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 358.24, ALogP 4.46, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: DZJAAIBZJJPNCS-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 303.39, ALogP 3.67, HBA 4, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: JWBPRZWEKRGVEE-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 374.4, ALogP 4.76, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(C)c1
InChIKey: JMNHNKIYUIGERQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.33, ALogP 2.77, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: YAMTZUZWURNHAX-MFOYZWKCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.42, ALogP 4.65, HBA 6, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): Oc1c(C(Nc2nccs2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIKey: MPZSZIQKQCFESF-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.41, ALogP 5.62, HBA 5, HBD 2, PSA 58.04, QED 0.47
Compound (SMILES): O=C1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1
InChIKey: KQEPIRKXSUIUTH-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.23, ALogP 4.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1
InChIKey: QPGZFTYZRQKKPE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.47, ALogP 4.84, HBA 5, HBD 1, PSA 37.79, QED 0.53
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XKRBHZWWSRIWNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.57, ALogP 3.26, HBA 7, HBD 1, PSA 101.49, QED 0.58
Compound (SMILES): COc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: LEJMWBSDWKDHTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O
InChIKey: IKIIZLYTISPENI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DGSFFYVACCJJGR-PDGQHHTCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 41839.8 nM (pChEMBL 4.380000114440918)
Descriptors: MW 328.38, ALogP 3.43, HBA 4, HBD 1, PSA 59.28, QED 0.75
Compound (SMILES): CCN(CCO)c1ccc(NC(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: HRMZQOUJHFNTJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.58, ALogP 2.78, HBA 5, HBD 3, PSA 85.24, QED 0.35
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/C=CN(CC)c3ccccc32)SC1=S
InChIKey: RWSCJXNIPLBNBL-QWGLIZDWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.52, ALogP 4.58, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: VCQWDYKZRKWDIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.11, ALogP 3.38, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1
InChIKey: ACSISLCYYDRVIM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 340.77, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MKTQXJWTFMHXRG-UADVTRIOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 694.15, ALogP 6.49, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: AEKDHPBYUMXAPF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of MKP-3 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1055, AID1661, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.54, ALogP 1.58, HBA 6, HBD 2, PSA 97.13, QED 0.7
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=S
InChIKey: DIMYFVJBNJDTGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.43, ALogP 2.82, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CCC1=NNc2cccc3c(OC)ccc1c23
InChIKey: OSHYRZXUHGNKMW-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.28, ALogP 3.39, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Br)n1
InChIKey: SVLYSRWJOIGDAY-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.13, ALogP 2.52, HBA 3, HBD 2, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)s1
InChIKey: CGMLZKYUYHXVSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 3.73, HBA 6, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
InChIKey: FNYZFZRGBBCWBI-UHFFFAOYSA-L
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-7: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: RGUGPYBGFLDYNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: IKJTZKNHFLIDBB-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  22600 nM (pChEMBL 4.645999908447266)
Descriptors: MW 425.59, ALogP 3.67, HBA 9, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1
InChIKey: MUMLJJBCDLNKTP-LCYFTJDESA-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 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IOARIYKAASODPP-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.64, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-FTBISJDPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NATPEGQTQIDEOV-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 483.34, ALogP 2.49, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): O=C(O)CCCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: IXLKDVXAFJSTNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.52, ALogP 3.49, HBA 9, HBD 3, PSA 129.72, QED 0.14
Compound (SMILES): CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VRHNANJHHIYHQJ-GXDHUFHOSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 302.44, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: LFMPMDRETAJZCQ-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 324.33, ALogP 2.98, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(Cl)cc1
InChIKey: CQASXSIEHUPIOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-PMERELPUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIKey: DNLKOEUEKMHMGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.46, ALogP 4.58, HBA 6, HBD 0, PSA 61.44, QED 0.36
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: PUKZVKFQQZQVDJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.44, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): COc1ccc(-n2ncc3c(NC(C)C)ncnc32)cc1
InChIKey: ZJGIFPHYFDBBPO-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 283.34, ALogP 2.64, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
InChIKey: WRFNFMUNJVHPGT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 498.54, ALogP 3.51, HBA 10, HBD 2, PSA 135.27, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1
InChIKey: SJRUGQQDSSINLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 545.64, ALogP 2.55, HBA 7, HBD 1, PSA 122.32, QED 0.44
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: GVDKSQWXBMSFJS-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 433.86, ALogP 4.22, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12
InChIKey: SKHUSYJUUFUCRA-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.35, ALogP 2.68, HBA 5, HBD 1, PSA 110.28, QED 0.86
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)C1
InChIKey: RSVYERVUTYOQAF-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.55, ALogP 3.72, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: BSFXHEDVIBMBTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.93, ALogP 5, HBA 5, HBD 4, PSA 102.75, QED 0.3
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
InChIKey: HKRNYOZJJMFDBV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCL8-activated CXCR2 (unknown origin) overexpressed in human U2OS cells preincubated for 30 mins followed by CXCL8 addition measured after 5 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): Clc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: KIIANFDRGBARDY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.73, ALogP 3.58, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2C)c1
InChIKey: FWTKCGPBIORMCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.46, ALogP 3.79, HBA 5, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccccc2Cl)c1
InChIKey: PBPHWAZHNJITCM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.73, ALogP 3.34, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: IOYVSNSTOQWTNS-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 469.95, ALogP 4.68, HBA 8, HBD 1, PSA 95.07, QED 0.37
Compound (SMILES): Cc1nc(N=C(S)Nc2ccccc2)sc1C
InChIKey: IWPMIALPBTYRGF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.39, ALogP 3.79, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
InChIKey: PPOBCCQZIPXZLX-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 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: YZYSUDWJVZGMMO-XUQXIDOOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.57, ALogP 2.76, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIKey: ZGIAVNDKPDSLIA-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 360.37, ALogP 2.01, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: ZUYGRTAXGOBVSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(F)cc3F)OC2CO)cc1
InChIKey: QWSXXVLWKGHNHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1
InChIKey: YTPAFQIMFNEEJJ-FNORWQNLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UYFRVVJDZMMJRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.33, ALogP 3.46, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FTEBNUHKCHOBIO-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 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1
InChIKey: SIZJYRXMWAENKH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1
InChIKey: MKOCJCMJGZYXSV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: BOLQQNYEKNNMDI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.46, ALogP 4.2, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(NCCNC(C)=O)c3ccccc3n2)c1
InChIKey: GRCZXEWKEOSWQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: ACCPUSAOYYQAIQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.3, ALogP 2.22, HBA 8, HBD 0, PSA 83.94, QED 0.46
Compound (SMILES): CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIKey: BXPKODYFDBLUNR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.26, ALogP 1.99, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(CCl)N(Cc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: BAVAUGIEJMPUOB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.18, ALogP 4.02, HBA 3, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: JPNPFHNYFAIFNH-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 efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 367.48, ALogP 2.75, HBA 6, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1
InChIKey: PASLVDANCAJCEE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.51, ALogP 3.53, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: REZCMAUNHFSXNS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C#N)=C(Cl)Cl)cc1
InChIKey: NAZVTDQQLCHPDT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27090 nM (pChEMBL 4.570000171661377)
Descriptors: MW 255.1, ALogP 2.9, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)C(c3ccco3)C2=C(O)C1
InChIKey: UVCCARCYZCIXSX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.53, ALogP 5.56, HBA 6, HBD 2, PSA 98.62, QED 0.64
Compound (SMILES): Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1
InChIKey: NQNCLYCHYSUUSL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.29, ALogP 0.44, HBA 6, HBD 2, PSA 101.41, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: VZJSCWUWQOXVKL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1
InChIKey: UDSYJVBVXRWNKE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCCCC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: BDJPDMXDZGTHEE-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.35, ALogP 4.19, HBA 4, HBD 0, PSA 35.14, QED 0.6
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: ZPXDLVQNDXZTEY-FOWTUZBSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): COc1cccc(C(Nc2ccccn2)c2oc(CO)cc(=O)c2O)c1
InChIKey: MAHWFBIBHDZFCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.36, ALogP 2.44, HBA 7, HBD 3, PSA 104.82, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: WGBAOHIEBXQJGQ-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 451.92, ALogP 6.07, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): COc1ccc(CCN2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIKey: OXIPAVWUWNYWAA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.51, ALogP 2.32, HBA 7, HBD 1, PSA 80.34, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: RDRFKINNPACGJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.57, ALogP 4.66, HBA 6, HBD 0, PSA 84.51, QED 0.42
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccccc21
InChIKey: XPKGPGSOCOZATR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.5, ALogP 4.63, HBA 4, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: GITQACYQYNMNCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.37, ALogP 3.66, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: KLZGRCRZGBAWII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.43, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccccc1
InChIKey: XMGIGDNDRCSVQI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.31, ALogP 5, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc32)CC1
InChIKey: XZZYCJOGZYEPPW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in hamster BHK cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
InChIKey: KAZQCXLQRVTLEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 3.91, HBA 7, HBD 1, PSA 77.13, QED 0.25
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: QVUUUSJUORLECR-RKOGSIPDSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): c1ccc2c(c1)nc1n2C2(N3CCOCC3)CCCC2C1N1CCOCC1
InChIKey: DDVCADSEIQHMPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.48, ALogP 2.21, HBA 6, HBD 0, PSA 42.76, QED 0.81
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: RZZZGIDGUMFAEG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.33, ALogP 3.09, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3sc4c(c3-c3nc5ccccc5[nH]3)CCCC4)c2)CC1
InChIKey: XLNYVULFZLBGMR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 584.17, ALogP 5.4, HBA 6, HBD 2, PSA 98.4, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: DOJDYGXFGQWIIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.43, ALogP 2.65, HBA 7, HBD 1, PSA 76.31, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3ccc(Br)o3)cs2)cc1
InChIKey: KRZWGKCVXCIBMH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.29, ALogP 4.15, HBA 5, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: FBQAXIVLSGSTQO-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 387.43, ALogP 3.49, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@]5(O)C[C@H]3O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: XHGUFHFDJMCVEN-UGRDBHHLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.56, ALogP 1.69, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIKey: JMGUNBRJOCQPKP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.88, ALogP 3.15, HBA 6, HBD 1, PSA 100.63, QED 0.81