lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-MOROJQBDSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIKey: CIUPYBFUPLMRLH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.31, ALogP 2.97, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
InChIKey: IVRLAVIATUXSQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: ONRUPQZDNIVCQK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.01, HBA 6, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1
InChIKey: GGCAYAQYGQEGHS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 352.46, ALogP 3.32, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.46, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): S=C([S-])OC1CC2CC1C1CCCC21.[K+]
InChIKey: IGULCCCBGBDZKQ-UHFFFAOYSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Cc1ccc(O)c(/N=N\c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-PFONDFGASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: KPNILKJTRGKNNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.63, ALogP 6.24, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: RDOBOPJBMQURAT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: OIGHTPDWPMLMGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.32, ALogP 2.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIKey: ZJCDVVPVKYCBGQ-BJMVGYQFSA-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 246.29, ALogP 2.98, HBA 4, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1cccc(/C=C\c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-KHPPLWFESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: APELATXVYUQGPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-LLVKDONJSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12
InChIKey: QEXQTLSRHJGDRC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.33, ALogP 4.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): c1ccc(/C(=N/Nc2nc3ccccc3s2)c2ccccn2)cc1
InChIKey: YAMFSZLGGBDHDG-PYCFMQQDSA-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 330.42, ALogP 4.56, HBA 5, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-IWIISZHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1603.99
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1
InChIKey: XERLNCVIGMCAMO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.99, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: PPDLAUCFAOODER-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 330.37, ALogP 1.09, HBA 4, HBD 4, PSA 131.07, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: YOBHVPWWYDUPFT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1
InChIKey: DXZWNXBIUIRQRE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.3, ALogP 2.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2cc(C)ccn2)cc1
InChIKey: COHNLJWJOJWBLD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.3, ALogP 2.36, HBA 4, HBD 2, PSA 80.32, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QDDQSSZZYNCVHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.35, ALogP 4, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XXCCRHIAIBQDPX-PEWBXTNBSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 30 mins by Alphascreen assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1550.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QSBGWDDCOJYQGY-KOQODJNWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 774.92, ALogP 1.19, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): Cc1occc1C(=O)n1nnc2ccccc21
InChIKey: DTUKMQFBFZXVKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.22, ALogP 2.02, HBA 5, HBD 0, PSA 60.92, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIKey: KTPSEIKHZBDCBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.32, ALogP 3.42, HBA 7, HBD 1, PSA 111.39, QED 0.74
Compound (SMILES): Cc1cc(OCc2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: WEDPZHMFZWFEPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.26, ALogP 4.41, HBA 7, HBD 2, PSA 130.19, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QVUUUSJUORLECR-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for the binding affinity towards the Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 343.34, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): O=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GITBPKOUXTVFJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.24, ALogP 2.41, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 447.92, ALogP 4.06, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: WXXHFZLFNUHSEB-NTMALXAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 258.71, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Effective concentration for cAMP production in CHO-KI cells stably transfected with human adenosine A2B receptor cDNA
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-KQWNVCNZSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccn3)no2)o1
InChIKey: MWRCJQDUIXMGTI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: DDWOCUSIOXUCPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: QVQSPLCDHMNQAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Dissociation constant for [125 I] Ang binding to type 1 Angiotensin II receptor of bovine adrenocortical membranes
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1046.2
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChIKey: RFTSSZJZXOSICM-GRSHGNNSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
InChIKey: POAKEIXFPDIYHH-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 797.55 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: IMLLSKDXLVDFRH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: RPLCPCMSCLEKRS-BPIQYHPVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.48, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: FGCJHEWQIHNJMD-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 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIKey: KDUNTCRUGVWFII-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.51, ALogP 4.21, HBA 5, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: AXWDQRXGOKDXJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2
InChIKey: PUWVSUWMMPPMKW-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 391.26, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
InChIKey: HHGXUQKXBNYAIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.47, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIKey: QFJLNUKECLSERY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.35, ALogP 4.94, HBA 7, HBD 3, PSA 115.2, QED 0.33
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.35, ALogP 3.65, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIKey: BQJCRHHNABKAKU-WLMSZDCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In-Vitro Efficacy of mPEG-O-Opioid Conjugates to Inhibit cAMP Formation: Briefly, suspensions of cells expressing either the mu, kappa or delta opioid receptors were prepared in buffer containing 0.5 mM isobutyl-methyl xanthine (IBMX). Cells were incubated with varying concentrations of PEG-opioid conjugates and 3 μM forskolin for 30 minutes at room temperature. cAMP was detected following a two-step assay protocol per the manufacturer's instructions and time resolved fluorescence was measured with the following settings: 330 nm excitation; 620 nm and 665 nm emission; 380 nm dichroic mirror. The 665 nm/620 nm ratio is expressed as Delta F % and test compound-related data is expressed as a percentage of average maximum response in wells without forskolin. EC50 values were calculated for each compound from a sigmoidal dose-response plot of concentrations versus maximum response. To determine if the compounds behaved as full or partial agonists in the system, the maximal response at the highest tested concentrations of compounds were compared to that produced by a known full agonist.
Measurement: EC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GRHNSLXBGRDMSP-CZAAIQMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP -0.22, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: RXQXACYMRVINQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
InChIKey: ACFTTXWQZSBVGL-OREJSRFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - 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 = 3141.95 nM (pChEMBL 5.5)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIKey: QKDDJDBFONZGBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of GTPase by [gamma-32P]GTP spontaneous degradation assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.45, ALogP 2.8, HBA 2, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: GGJOUERPEMZCOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-betaHSD1 by biochemical assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-SWLSCSKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1'-hydroxy midazolam formation using midazolam as substrate preincubated for 20 mins in absence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIKey: PNPSWKNCPDJKQN-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 398.42, ALogP 2.24, HBA 7, HBD 1, PSA 99.77, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: KWMBIIQCLUIHDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.46, ALogP 2.74, HBA 8, HBD 1, PSA 105.09, QED 0.55
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid-specific tyrosine phosphatase R33A mutant
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 transfected in HEK293T cells incubated for 16 hrs ans measured after 30 mins by luminol-chemiluminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 by cell-based IPKA assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cell-based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A Thr288 autophosphorylation in human HeLa cells after 1 hr
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: LIMSQZXGNMCDDU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.49, ALogP 4.28, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-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 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIKey: XAVNIJZYVBDIPG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: SYLYMTXJTLMWLY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8