lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor after 1 hr
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26710 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 1.74, HBA 6, HBD 3, PSA 130, QED 0.66
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger (SINGLE PROTEIN), Amphiuma tridactylum
UniProt: Q9W6Q1
Assay: Inhibition of Amphiuma tridactylum wild type NHE1 expressed in chinese hamster AP1 cells assessed as intracellular pHi recovery by ammonium chloride prepulse protocol
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HSOZEOMYHDEMKF-JRTVVOMVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of neutrophil elastase activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)c(C)c2c1
InChIKey: KNFUWJAIDVAYOV-ONEGZZNKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before addition of PGH2 by RP-HPLC method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.32, ALogP 5.15, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Ser118Phe mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 50810 nM (pChEMBL 4.289999961853027)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human wild type NHE1 expressed in chinese hamster AP1 cells assessed as intracellular pHi recovery by ammonium chloride prepulse protocol
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Met120Val mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7828 nM (pChEMBL 5.110000133514404)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Ser129Ile mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 48026 nM (pChEMBL 4.320000171661377)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: DIHXHTWYVOYYDC-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3
InChIKey: YJWBWQWUHVXPNC-CQSZACIVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 20940 nM (pChEMBL 4.679999828338623)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Gln222His mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12.Cl
InChIKey: ZMRUPTIKESYGQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE-1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Trp227Tyr mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6770 nM (pChEMBL 5.169000148773193)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist 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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human CDK7/cyclinH/MAT1
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P23791
Assay: Inhibition of rabbit NHE-1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Phe306Leu mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O
InChIKey: CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 43860 nM (pChEMBL 4.360000133514404)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: HESLKTSGTIBHJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 491.5, ALogP 4.14, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48763
Assay: Inhibition of rat NHE-2
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BJIVLGIZOMJQRT-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 Phe311Leu mutant expressed in Escherichia coli JM109 cells using NADP+ linked S-tetralol as substrate by fluorometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P50482
Assay: Inhibition of rabbit NHE-2
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 441.49 nM (pChEMBL 6.360000133514404)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist 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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE-3
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of NHE-5 (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1
InChIKey: WYUSVOMTXWRGEK-HBWVYFAYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP -0.54, HBA 10, HBD 3, PSA 156.44, QED 0.3
Compound (SMILES): CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
InChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P23791
Assay: Inhibition of rabbit NHE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.77, ALogP 0.57, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 4.6, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.59