lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of Gal4-fused TEAD3 (unknown origin) interaction with YAP expressed in human HeLa cells assessed as basal transcriptional activity level after 6 hrs by nanoluciferase reporter gene assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Partial agonist activity against rho-2 subunit GABA-C receptor expressed in Xenopus oocytes, higher intrinsic activity (Im 38%)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of D4 receptor (unknown origin)
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 by stopped-flow CO2 hydration assay
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 4702 nM (pChEMBL 5.329999923706055)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 8 mins in presence of BuChE inhibitor ethopropazine by Ellman's method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in microsomes from rabbit intestine.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-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 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity for peripheral benzodiazepine receptor of rat kidney
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in COS-7 cells assessed as inhibition constant
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 incubated for 60 mins by colorimetric assay
Measurement: IC50 = 8029 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of Gal4-fused TEAD4 (unknown origin) interaction with YAP expressed in human HeLa cells assessed as basal transcriptional activity level after 6 hrs by nanoluciferase reporter gene assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of Vasopressin V1A receptor (unknown origin)
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow CO2 hydration assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 6256 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase using butyrylthiocholine as substrate in presence of AChE inhibitor BW284C51 by spectrophotometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-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 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in C6 rat glioma cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human recombinant DAT expressed in CHO cells by scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis Arginase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow CO2 hydration assay
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10949.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Mus musculus
UniProt: P50637
Assay: Displacement of [3H]PK11195 binding from peripheral benzodiazepine receptor in MA-10 mouse tumor Leydig cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-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 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Binding affinity to QPCTL (unknown origin) assessed as dissociation constant
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-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 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-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 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 3822 nM (pChEMBL 5.420000076293945)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-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 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74