lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: YUVPFBVVHXSPDD-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 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: YZQUPRHBUVEFJU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 3.08, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: CTBGJTXJMKRAPU-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 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: NYIAMZTVDFGSMO-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IRFRORPLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: WPRLQOGRJQZZOK-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PZFSKNLTSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: ZITCPXFWRWVVKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: SEYDAWLUHLINNI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: JVRLFBAYFGXNJH-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 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: VUZANGBZKCNNBK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.36, ALogP 2.62, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: VQRKNRSPFPTZQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.87, ALogP 4.01, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@H]1CO2
InChIKey: WDTAYDBPNYFWDR-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-LJQANCHMSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): CC[C@@]1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: RWCVSDKDFSVZNF-DYWFVNMLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 1.41, HBA 9, HBD 5, PSA 161.59, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O
InChIKey: FVJVZKRVTOCVQA-DUXPYHPUSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  8650 nM (pChEMBL 5.063000202178955)
Descriptors: MW 289.24, ALogP 2.8, HBA 6, HBD 1, PSA 102.81, QED 0.39
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: OWZIAVBZADURFF-ZDUSSCGKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.4, ALogP 3.25, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CNCCCCCCCCSc1nc(C(C)C)ccc1C(=O)c1cccs1.O=C(O)CC(=O)O
InChIKey: AVWKSLNDISOODS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.65, ALogP 6.15, HBA 5, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ncc[nH]2)cc1
InChIKey: HSQDXMYVPAIJNW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.19, ALogP 2.73, HBA 5, HBD 1, PSA 96.54, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(NCc3cnc(C)cn3)ncn2)c1
InChIKey: AJMJXOYADRMFQB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](CNC)NC[C@@H](Cc1cccc2ccccc12)NCCc1cccc(C(F)(F)F)c1
InChIKey: ZFKQBJHCEJBGQT-RZLJKOCPSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  9438.7 nM (pChEMBL 5.025000095367432)
Descriptors: MW 485.64, ALogP 5.83, HBA 3, HBD 3, PSA 36.09, QED 0.29
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1
InChIKey: NVJLABOCTFNIAL-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 393.47, ALogP 3.04, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-YMBRHYMPSA-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 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-ITGAKCKCSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1CC2OC3=O
InChIKey: XUSYGBPHQBWGAD-RUZSNYSVSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39892 nM (pChEMBL 4.39900016784668)
Descriptors: MW 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4c(C)noc4C)ncn3)c2c1
InChIKey: FJVAQLLFUVJPFW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: MHQGYPZARZIPDM-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.59, ALogP 3.21, HBA 9, HBD 0, PSA 72.08, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CCC21
InChIKey: VEJJMTHWRMKGKN-FUKGKQRISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.47, ALogP 4.7, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=c1ccc2cc(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-IWFUIVNDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DSPFSVGLZGLFSG-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.56, ALogP 2.81, HBA 9, HBD 1, PSA 90.1, QED 0.41
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: TUVWSFNZAMAFTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.92, HBA 5, HBD 0, PSA 55.05, QED 0.57
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: FVDIJPBSGHAKDC-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1-c1ccccc1
InChIKey: YVHXAYUDNZEJCN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.38, ALogP 2.96, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KQHDCPRCKVHGHC-MHZLTWQESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.56, ALogP 4.74, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: HXLUHRHSBSLZJT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: PRCJVNOOAOBQSW-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 290.37, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: ZWQBSEAYPMVKJR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: XJWFISOQTQLFDX-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 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1
InChIKey: FCRLKKXGYSNCFH-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.38, ALogP 2.96, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: ITGVOESUZRFQRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.35, ALogP 2.53, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GLHTZJIOQVNEDB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.44, ALogP 3.41, HBA 8, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: BUAWUYUQLBPGDW-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: IGCGUEWRPBJQQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N\c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-DQRAZIAOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: KYLRTXQPNKQOAM-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 380.43, ALogP 2.08, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)cc1
InChIKey: JEURQJHCDAVPKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CNC[C@H](Cc1ccccc1)NC[C@@H](Cc1cccc2ccccc12)NCCc1ccc(C)cc1
InChIKey: XZNLZOYTUILGIG-IOWSJCHKSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 465.69, ALogP 5.31, HBA 3, HBD 3, PSA 36.09, QED 0.25
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: YZQUPRHBUVEFJU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.43, ALogP 3.08, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: CTBGJTXJMKRAPU-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 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: NYIAMZTVDFGSMO-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 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: WPRLQOGRJQZZOK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PZFSKNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: SEYDAWLUHLINNI-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 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: JVRLFBAYFGXNJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: VUZANGBZKCNNBK-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.36, ALogP 2.62, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: VQRKNRSPFPTZQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.87, ALogP 4.01, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@H]1CO2
InChIKey: WDTAYDBPNYFWDR-VQTJNVASSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-LJQANCHMSA-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 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): CC[C@@]1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: RWCVSDKDFSVZNF-DYWFVNMLSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.39, ALogP 1.41, HBA 9, HBD 5, PSA 161.59, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)ccc1O
InChIKey: FVJVZKRVTOCVQA-DUXPYHPUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4279 nM (pChEMBL 5.369999885559082)
Descriptors: MW 289.24, ALogP 2.8, HBA 6, HBD 1, PSA 102.81, QED 0.39
Compound (SMILES): CC(C)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: OWZIAVBZADURFF-ZDUSSCGKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.4, ALogP 3.25, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): CNCCCCCCCCSc1nc(C(C)C)ccc1C(=O)c1cccs1.O=C(O)CC(=O)O
InChIKey: AVWKSLNDISOODS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.65, ALogP 6.15, HBA 5, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ncc[nH]2)cc1
InChIKey: HSQDXMYVPAIJNW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 69121 nM (pChEMBL 4.159999847412109)
Descriptors: MW 217.19, ALogP 2.73, HBA 5, HBD 1, PSA 96.54, QED 0.49
Compound (SMILES): COc1cccc(-c2cc(NCc3cnc(C)cn3)ncn2)c1
InChIKey: AJMJXOYADRMFQB-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@H](CNC)NC[C@@H](Cc1cccc2ccccc12)NCCc1cccc(C(F)(F)F)c1
InChIKey: ZFKQBJHCEJBGQT-RZLJKOCPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 485.64, ALogP 5.83, HBA 3, HBD 3, PSA 36.09, QED 0.29
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1
InChIKey: NVJLABOCTFNIAL-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 393.47, ALogP 3.04, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-YMBRHYMPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-ITGAKCKCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1CC2OC3=O
InChIKey: XUSYGBPHQBWGAD-RUZSNYSVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4c(C)noc4C)ncn3)c2c1
InChIKey: FJVAQLLFUVJPFW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: MHQGYPZARZIPDM-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.59, ALogP 3.21, HBA 9, HBD 0, PSA 72.08, QED 0.4
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DSPFSVGLZGLFSG-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 481.56, ALogP 2.81, HBA 9, HBD 1, PSA 90.1, QED 0.41
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: TUVWSFNZAMAFTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 3.92, HBA 5, HBD 0, PSA 55.05, QED 0.57
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: FVDIJPBSGHAKDC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1-c1ccccc1
InChIKey: YVHXAYUDNZEJCN-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 328.38, ALogP 2.96, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KQHDCPRCKVHGHC-MHZLTWQESA-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 413.56, ALogP 4.74, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: HXLUHRHSBSLZJT-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: PRCJVNOOAOBQSW-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.37, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: XJWFISOQTQLFDX-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 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1
InChIKey: FCRLKKXGYSNCFH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.38, ALogP 2.96, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GLHTZJIOQVNEDB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.44, ALogP 3.41, HBA 8, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: BUAWUYUQLBPGDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: IGCGUEWRPBJQQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N\c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-DQRAZIAOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: KYLRTXQPNKQOAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.43, ALogP 2.08, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: YZQUPRHBUVEFJU-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.43, ALogP 3.08, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: CTBGJTXJMKRAPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: NYIAMZTVDFGSMO-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 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52