lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1
InChIKey: VCTKYBRBZRZBGQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): Cc1cccc(N=Nc2cnc(N)s2)c1
InChIKey: ULNIXBAKBYRJCA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.28, ALogP 3.45, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
InChIKey: XZJHMKMMWKCEGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1
InChIKey: VVQZEWVOOOTEQG-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  46150 nM (pChEMBL 4.335999965667725)
Descriptors: MW 496.57, ALogP 3.91, HBA 9, HBD 2, PSA 118.2, QED 0.3
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: YHHRQXSHKHJEAT-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 408.53, ALogP 4.23, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIKey: OKUDLRWYVQPPKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.43, ALogP 4.57, HBA 8, HBD 1, PSA 124.57, QED 0.27
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
InChIKey: VNCRDZGBWFUPGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 226.24, ALogP 3.04, HBA 3, HBD 2, PSA 62.05, QED 0.71
Compound (SMILES): CCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIKey: SBUVOAYIBFERCL-VQHVLOKHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.39, ALogP 3.28, HBA 3, HBD 1, PSA 49.81, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIKey: OOFJLPXTMMWITI-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 393.47, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc(COc2cccc3cccnc23)o1
InChIKey: JTDQHVSJLACHMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.85, ALogP 5.28, HBA 6, HBD 0, PSA 61.04, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: ASQLLSICFDWTQD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 252.32, ALogP 3.13, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N(C(C)C)c3ccccc31)C(C#N)=C(N)O2
InChIKey: PVLMKMZYGGZVOD-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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.47, ALogP 3.31, HBA 6, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): CSS(=O)(=O)c1cccc2cccnc12
InChIKey: NOPRXUBTQBLVCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 2.29, HBA 4, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: BEOZAXAVDAIVNH-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.47, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccccc1Cl
InChIKey: DKSLKSIRFKMMLM-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 306.79, ALogP 4.5, HBA 3, HBD 0, PSA 27.69, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1
InChIKey: UGUJZAWHOMKOAE-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 365.44, ALogP 3.11, HBA 7, HBD 1, PSA 81.93, QED 0.65
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: ZCRXQKLDJOQCIH-DYTRJAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.01, ALogP 5.43, HBA 8, HBD 2, PSA 107.6, QED 0.38
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
InChIKey: DUAUOJQXHWAIOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.15, ALogP 1.91, HBA 5, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1
InChIKey: NJHQTYOAJCZSOQ-VAWYXSNFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.78, ALogP 5.53, HBA 4, HBD 1, PSA 51.47, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
InChIKey: AQNQKVLAOFOLOO-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 381.59, ALogP 5.39, HBA 2, HBD 2, PSA 27.63, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(OC(C)C)c1
InChIKey: CHSZSBKIAWWNAY-UYRXBGFRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 556.59 nM (pChEMBL 6.25)
Descriptors: MW 388.52, ALogP 5.57, HBA 4, HBD 1, PSA 64.94, QED 0.54
Compound (SMILES): O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIKey: PSXXXXJVQGEXEJ-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 442.49, ALogP 3.75, HBA 6, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): COc1cccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)c1
InChIKey: PLVFDXJRAHWQPA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 3.65, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIKey: BEAKIQPRTWAVNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.34, ALogP 2.54, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccccc4)n3)cc2c1
InChIKey: BRKAIFLXINCNLS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin)
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc2nc3ccccc3nc2c1
InChIKey: WWKXQHLLOBUTGE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WPRVJSRPCSZZTM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 485.34, ALogP 5.17, HBA 7, HBD 1, PSA 99.25, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl
InChIKey: QPSIJSJFRVOWKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.97, ALogP 4.46, HBA 8, HBD 2, PSA 118.29, QED 0.54
Compound (SMILES): CN(C)N=Nc1ccc2[nH]cnc2c1
InChIKey: JIWVDIFFDXRHMX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 189.22, ALogP 2.12, HBA 3, HBD 1, PSA 56.64, QED 0.58
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12
InChIKey: VXBLTXQBBODIIF-YZSQISJMSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1
InChIKey: KPPWSVICCUUWOM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.51, ALogP 4.02, HBA 7, HBD 1, PSA 73.15, QED 0.52
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XYIVIMJCMQWMEE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: OMRYTUBAUUTFCZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 494.6, ALogP 4.32, HBA 9, HBD 1, PSA 109.33, QED 0.36
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-VEUIHFRWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: VXFUVNQOZVZETL-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.33, ALogP 2.39, HBA 5, HBD 2, PSA 90.28, QED 0.75
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LPIDPZNMVVBJHZ-NHCUHLMSSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.86, ALogP 4.71, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2
InChIKey: PALXEUVWNGHGKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.24, ALogP 4.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Cc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2
InChIKey: DHFNUGQPYQDNMG-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 421.61, ALogP 8, HBA 1, HBD 0, PSA 0, QED 0.21
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: CXYRUNPLKGGUJF-RAFJPFSSSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: QMRVKGWGWGFQRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.92, ALogP 3.44, HBA 6, HBD 3, PSA 109.1, QED 0.21
Compound (SMILES): COCCn1nnnc1C(c1cc2c(C)cc(C)cc2nc1O)N1CCCCCC1
InChIKey: ZHYFNXXDIQDEIB-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 410.52, ALogP 3.16, HBA 8, HBD 1, PSA 89.19, QED 0.67
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: GBQOHTRRLSBCND-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.91, ALogP 3.1, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): COC(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: VJJSCXKQTFPMRX-HNNXBMFYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.14, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: YDRMYMRYFDFMFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.69, HBA 8, HBD 0, PSA 102.92, QED 0.42
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: ORHGRLRXMXYIJE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.81, ALogP 4.13, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-SFHVURJKSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: LBVJIMNHCKENIS-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.44, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(OC2C(O)COC2/C=C/C#Cc2ccccc2)cc1
InChIKey: YZLNTXPCAPBKHZ-XYOKQWHBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.47, ALogP 4.1, HBA 3, HBD 1, PSA 38.69, QED 0.84
Compound (SMILES): O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: MDFQVMLKYIJOSR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12
InChIKey: IWVCMVBTMGNXQD-JDZWOJIUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl
InChIKey: JROGBPMEKVAPEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O
InChIKey: SMOFGXHPWCTYQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): COc1cc(C/C=C/c2ccccc2)c(OC)cc1O
InChIKey: MGFYJNMOZGSGMU-RMKNXTFCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.33, ALogP 3.67, HBA 3, HBD 1, PSA 38.69, QED 0.9
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccoc2)cn1
InChIKey: MOUUEZYNQBQSOE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: OWAZUEARTHMRNV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: PCAJZJFECVKMET-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): c1csc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: AYTDMOSIHZDVJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1
InChIKey: VKPASQCOSNQBDW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: SVDZPIVNFBEDFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.39, ALogP 3.97, HBA 3, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: OTRXNULAMXGNQP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 2.72, HBA 8, HBD 0, PSA 90.94, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: UBMIMMMNJXUZMK-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 442.52, ALogP 2.51, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: LBBUYIOGTLDSEP-QHCPKHFHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.54, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-WMLDXEAASA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: BEOFKPYKDYIIRX-NRFANRHFSA-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 353.44, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Oc4cccc(Cl)c4)nc32)cc1
InChIKey: RYKRVUDCJPBVOK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.82, ALogP 3.94, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: UQSKQAIKDJSWPO-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.4, ALogP 2.6, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CC(O)[C@@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1.Cl.Cl
InChIKey: RKSUYBCOVNCALL-CPDCYLOMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP -1.7, HBA 7, HBD 6, PSA 136.29, QED 0.36
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: DZDVOJSLAJRDJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-HXPAVOSYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FAJSBSRCZBRZJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.53, ALogP 2.75, HBA 9, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: LUDYUQXKZYIGPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.39, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): Cn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21
InChIKey: LQLFCACHZLXHIB-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 310.36, ALogP 3.49, HBA 3, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cncnc32)c1
InChIKey: DRNWOQQRWNJAIJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.82, ALogP 3.56, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): c1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RGPAABISIBRZHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: RQBKJSRQMAGPQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: OKFOVLSCEFTLGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.53, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: GGOVVCBTBXZHTQ-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.44, ALogP 1.85, HBA 7, HBD 0, PSA 75.11, QED 0.83
Compound (SMILES): CN1CCN(c2ncncc2-c2cccnc2)CC1
InChIKey: QNRYVXDBYJRTIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.32, ALogP 1.29, HBA 5, HBD 0, PSA 45.15, QED 0.81
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccc(C)c2)ncn1
InChIKey: AMTRHMXUZNMCMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: CPOAOJXWAHEXOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(C#N)c4)C3)CC2)cc1
InChIKey: ORFXDWZVDOOHOL-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.52, ALogP 4.12, HBA 4, HBD 1, PSA 85.67, QED 0.79
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: QRDQDDAGPNADES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(OC)c(CC=C(C)C)c3OC1CO2
InChIKey: QADCCYSYLNTZHV-KEKNWZKVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.47, ALogP 4.34, HBA 6, HBD 0, PSA 63.22, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)NC(c1ccc(Cl)cc1)[C@]1(C)C[C@H]1C1CCCCC1
InChIKey: SLBCYAVRCBSFCW-RAOLVUDRSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.96, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccc(C)o4)cc23)c1
InChIKey: CBQLMWQJUJKGQS-UHFFFAOYSA-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 = 23528.3 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.46, ALogP 4.14, HBA 6, HBD 1, PSA 69.29, QED 0.56
Compound (SMILES): O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1.[Na+]
InChIKey: IVGPGQSSDLDOLH-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.19, ALogP 1.24, HBA 4, HBD 1, PSA 77.38, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(=O)c(=NNc3ccccc3)cnc2c1
InChIKey: AUGULEYODXXYMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR L858R Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.31, ALogP 2.16, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): CCCCCc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: XEVBHUZWDDQBDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.43, ALogP 3.51, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2ccc(C)n2)c2ccccc12
InChIKey: SGPLXKCZFYHZJO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.38, ALogP 2.98, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CC1=C(n2nnc([N+](=O)[O-])n2)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: XUOGZDUYWLQACW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.28, ALogP 0.67, HBA 10, HBD 1, PSA 158.67, QED 0.63
Compound (SMILES): CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21
InChIKey: JSILHCOPEQNNFW-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 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1
InChIKey: OMXQUJNOBTYZLM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.65, ALogP 4.17, HBA 6, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: HRFVMXKRYBXNOG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.57, ALogP 4.07, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): CC(NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1
InChIKey: UGQVHZLJTQEOSA-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 475.49, ALogP 5.25, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1
InChIKey: UPUVGXCCEJUGMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.46, ALogP 1.9, HBA 6, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: NNICEBGXNBPAPK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.85, ALogP 4.21, HBA 5, HBD 1, PSA 64.74, QED 0.56