lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in DT40 cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase using poly rC.dG and [3H]dGTP as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from Swiss Webster mouse neural membranes mu opioid receptor after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-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 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-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 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-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 = 245.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at Rattus norvegicus (rat) dopamine D2 receptor transfected in african green monkey COS7 cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 min
Measurement: EC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-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 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-DPDPE from Swiss Webster mouse neural membranes delta opioid receptor after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-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 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-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 (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [3H]-LSD as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 5848.4 nM (pChEMBL 5.230000019073486)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in beta-funaltrexamine-treated mouse vas deferens
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 non-nucleoside reverse transcriptase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in beta-funaltrexamine-treated guinea pig isolated ileum
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-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 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13