lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184A expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.49, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: ADC-11 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: D6NSM8
Assay: Activity of Acinetobacter baumannii ADC-11 beta-lactamase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-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 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 270.24, ALogP 1.37, HBA 5, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): CNCC(O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 55452 nM (pChEMBL 4.260000228881836)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D2
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity for 5-hydroxytryptamine 1C receptor was determined by using [3H]- mesulergine as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using [3H]DOB as radioligand
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O
InChIKey: YYXQTKSKWJEYRP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: In vitro inhibition of glycinamide ribonucleotide formyltransferase from L1210 murine leukemia cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 429.48, ALogP 0.38, HBA 9, HBD 7, PSA 188.51, QED 0.29
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-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 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-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 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity against Beta-1 adrenergic receptor using [3H]DHA as radioligand
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity against 5-hydroxytryptamine 2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alpha expressed in CV-1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor alpha
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor alpha
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in dog prostate
Measurement: Kd = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.34
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a NS3 protease
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE) at 28 uM concentration
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: Penicillin-binding protein 1A (SINGLE PROTEIN), Pseudomonas aeruginosa PAO1
UniProt: Q07806
Assay: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIKey: ORFOPKXBNMVMKC-DWVKKRMSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.37, HBA 5, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 6067.36 nM (pChEMBL 5.21999979019165)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine)
Measurement: IC50 = 22683 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor was determined by using [3H]5-HT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using [3H]5-HT as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalopram to Serotonin transporter in rat brain tissue
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Inhibitory potency against alpha-2-adrenoceptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using human liver microsomes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-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 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity against adrenergic receptor subtype Beta-2 adrenergic receptor using [3H]DHA as radioligand
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonism against Alpha-1A adrenergic receptor using phenylephrine (PE) challenge in rat vas deferens
Measurement: Kd = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-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 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64