lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: DOUYEBDUKZVQMV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.44, ALogP 1.94, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1
InChIKey: ZBFDAUIVDSSISP-UHFFFAOYSA-N
Target: Cytosolic endo-beta-N-acetylglucosaminidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFI3
Assay: Inhibition of recombinant human C-MYC/DDK-tagged ENGase expressed in HEK293T cells using heat inactivated bovine ribonuclease B as substrate pretreated for 15 mins followed by substrate addition after 90 mins by SDS-PAGE analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.41, ALogP 2.29, HBA 6, HBD 1, PSA 95.98, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: JTIWGXZUFZHNSJ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: YGLZVMKWPVZFKF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.31, ALogP 1.78, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)cn1
InChIKey: PHKNDBAZJMAIPV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.49, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.54
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIKey: ODQGYUFGQOBQKF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C
InChIKey: RHKDIBLCCCXJOM-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1.O
InChIKey: CEMWFPKZUAKCRS-GHTCGNRYSA-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 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCc4c[nH]c5ccc(OC)cc45)c3c2)c1
InChIKey: PETXLFQWICXLKY-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O
InChIKey: OBRZWGUUEBAZNK-KTDBXEOASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 563.56, ALogP 2.13, HBA 11, HBD 4, PSA 163.06, QED 0.26
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: ZWHSJOYDAPQRPF-GOSISDBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccnc3)cc12
InChIKey: SLHDOZUBVHFHNN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccsc3)c12
InChIKey: DBCSPALPUCNROA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.44, ALogP 3.09, HBA 9, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: PQNMQNBPZGIICI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 2.03, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)C)c3ccccc3n2)cc1
InChIKey: OOYXSJHBCIVUOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: BZYDIULSKKSFLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.51, ALogP 2.99, HBA 8, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: NBPPWWHRJXBDGQ-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 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: BBWAZDKBYOFPHO-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 439.81, ALogP 4.49, HBA 7, HBD 0, PSA 93.69, QED 0.45
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: RKQQJQHHURTOTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 3.34, HBA 8, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccccc1CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: JVNHCIDTHFWSPQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
InChIKey: GNUXVOXXWGNPIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.36, HBA 4, HBD 0, PSA 30.17, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: ZNMVYWBQTWPDEZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XMIQYXLTOXWIJF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.41, ALogP 3.11, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: KDDMNIXNVXQSBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.63, ALogP 5.67, HBA 6, HBD 1, PSA 58.87, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccccn4)C3)CC2)cc1
InChIKey: IOABFVNEXBMFQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: XWQFNVMBBFVEFC-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.59, ALogP 4.65, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: FEYKPOYANGUKPH-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 260.3, ALogP 3.21, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: TYZHNEOHPTWTBO-HXUWFJFHSA-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 428.49, ALogP 3.94, HBA 7, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): COc1cccc(-c2cncnc2NCc2cccnc2)c1
InChIKey: NOMCWFDIYYYENY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3OC)nc3ccccc23)c(OC)c1
InChIKey: YUCCRRLXXPGFFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
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)C3C(O)C12.Cl
InChIKey: UBDNTYUBJLXUNN-AMACVPETSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: IDYYTKSYFIIBPF-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 369.38, ALogP 3.56, HBA 7, HBD 0, PSA 93.69, QED 0.53
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cc4ccccc4o3)c12
InChIKey: DZXJKBGGMPENFM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.43, ALogP 3.78, HBA 9, HBD 0, PSA 82.52, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1
InChIKey: QPZOSQKYQJIFLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.89, ALogP 3.63, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: ZJTBXQDRUQIMTO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.86, ALogP 4.64, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccoc2)nc2ccccc12
InChIKey: IWTJAHWANHHRNN-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 305.34, ALogP 4.12, HBA 5, HBD 0, PSA 55.3, QED 0.57
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: DOHDXLBQYWAAFJ-DEOSSOPVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.57, ALogP 4.26, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): c1cncc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: YZYVKYWORLHIDD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: YTMJYZOCVNZPMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.84, ALogP 3.56, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: NMTXFMNCOFPEEI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.43, ALogP 2.93, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccnc1
InChIKey: VZJRTWDILWKHCU-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 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: UNBRKDKAWYKMIV-SUNYJGFJSA-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 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2nc(NC3CCNCC3)c3ccccc3n2)cc1
InChIKey: APXUEUHXKWJFSM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.47, ALogP 3.53, HBA 5, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: XIBHNQNSAQMDCU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: LHWAWIUQRPKJTI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): COCCNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: PPJJKWTYKPVSON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.06, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
InChIKey: FTZKEIWUUDUSNG-LEZIZJMNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.39, ALogP -1.53, HBA 13, HBD 9, PSA 251.74, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)NN)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: BXSPCFWJSALCFW-TZPAVNRBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.61, ALogP 4.41, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VIXIMZXBDPAAMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.15, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: VEPWJRQOYNGWBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.41, ALogP 3.35, HBA 7, HBD 0, PSA 93.69, QED 0.51
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccccc1.[Br-]
InChIKey: CJAQCMBWGUOBIX-ZUQRMPMESA-M
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2053.76 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.58, ALogP 5, HBA 2, HBD 0, PSA 8.29, QED 0.25
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XLAFZKRRRXDDLQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.38, ALogP 2.57, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: SDQNXWMNBDQIGU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.34, ALogP 2.11, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: BMEAWMCLBHWLHI-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 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: OSKSYBWLLQCCGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 3.53, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: XLBYGHZFWSUZEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.94, ALogP 3.03, HBA 8, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): COc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-NTMALXAHSA-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 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: UYOXGUDJSKVWBF-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.57, ALogP 4.73, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: OEVULQJWXGHHCA-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 448.55, ALogP 2.72, HBA 9, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: RGLDLMWZYIGFBY-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 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2cccc(C#N)c2)cn1
InChIKey: GLVSPVHLHHCPEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): Clc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: JTAFGFOGUPBQAC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.8, ALogP 4.47, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCC[C@@]21C
InChIKey: ZRVDANDJSTYELM-OZBJMMHXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Oc4ccccc4)nc32)c1
InChIKey: FPEHNUVOQMINHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.4, ALogP 3.34, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): O=C1C=CC(=O)C2=C1C1c3ccccc3C2c2ccccc21
InChIKey: GCHPUOHXXCNSQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 3.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: MHWWNGJSGNJURU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.39, ALogP 1.09, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: PMDAVRLCSZSLRH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding affinity to human Mek5 
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: PAZHTQMPRMMGKJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.47, ALogP 3.55, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
InChIKey: KVHHQGIIZCJATJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 255.79, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: AHWZAOPMZZOXQW-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 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1
InChIKey: JPAWFIIYTJQOKW-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 250.26, ALogP 1.87, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(F)cc3)c3ccccc3n2)c1
InChIKey: ASXMTLMYAFYKNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: BMDZPFHYHLKQTD-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 320.4, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1.[Na+]
InChIKey: FLKYBGKDCCEQQM-KATIXKQHSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCCC1
InChIKey: PWRKPPAWBGSUFE-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 392.55, ALogP 4.5, HBA 6, HBD 1, PSA 58.87, QED 0.57
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIKey: SJSDZCOSPSTFSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.86, ALogP 4.7, HBA 7, HBD 0, PSA 69.9, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1c(oc3cc(O)cc(O)c3c1=O)CO2
InChIKey: OYRKSWWBFPVHGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.3, ALogP 2.78, HBA 7, HBD 2, PSA 98.36, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: DOUYEBDUKZVQMV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.44, ALogP 1.94, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1
InChIKey: ZBFDAUIVDSSISP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 2.29, HBA 6, HBD 1, PSA 95.98, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: JTIWGXZUFZHNSJ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 315.38, ALogP 3.55, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIKey: ODQGYUFGQOBQKF-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C
InChIKey: RHKDIBLCCCXJOM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1.O
InChIKey: CEMWFPKZUAKCRS-GHTCGNRYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCc4c[nH]c5ccc(OC)cc45)c3c2)c1
InChIKey: PETXLFQWICXLKY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O
InChIKey: OBRZWGUUEBAZNK-KTDBXEOASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 563.56, ALogP 2.13, HBA 11, HBD 4, PSA 163.06, QED 0.26
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: ZWHSJOYDAPQRPF-GOSISDBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccnc3)cc12
InChIKey: SLHDOZUBVHFHNN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccsc3)c12
InChIKey: DBCSPALPUCNROA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7951 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.44, ALogP 3.09, HBA 9, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: PQNMQNBPZGIICI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 2.03, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)C)c3ccccc3n2)cc1
InChIKey: OOYXSJHBCIVUOE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: NBPPWWHRJXBDGQ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: BBWAZDKBYOFPHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.81, ALogP 4.49, HBA 7, HBD 0, PSA 93.69, QED 0.45
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: RKQQJQHHURTOTK-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 379.45, ALogP 3.34, HBA 8, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccccc1CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: JVNHCIDTHFWSPQ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
InChIKey: GNUXVOXXWGNPIV-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 377.53, ALogP 4.36, HBA 4, HBD 0, PSA 30.17, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: ZNMVYWBQTWPDEZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XMIQYXLTOXWIJF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.41, ALogP 3.11, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccccn4)C3)CC2)cc1
InChIKey: IOABFVNEXBMFQW-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 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: XWQFNVMBBFVEFC-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 432.59, ALogP 4.65, HBA 5, HBD 0, PSA 49.33, QED 0.6