lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1Cl
InChIKey: NPOJMGQPZAJVDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: DA transporter binding assay for evaluating binding of the compound to the dopamine transporter was carried out using human recombinant dopamine transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells and radioisotope [3H]WIN35,428 (PerkinElmer).That is, the test drug, 8 nM [3H]WIN35,428, dopamine transporter membrane (23 ug/well), and 50 mM Tris-HCl buffer (pH 7.4) containing 100 mM NaCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 120 minutes at 4° C., the mixture was quickly passed through a Filtermat A glass fiber filter pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 0.9% NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 322.24, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha-LBD (unknown origin) measured up to 120 sec by surface plasma resonance method
Measurement: Kd = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
InChIKey: OTGQTQBPQCRNRG-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human C1s esterolytic activity using benzyloxycarbonyl-Lys-thiobenzyl as substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 302.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.17, QED 0.34
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HDVCLPMRJWHUAA-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.39, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccccc1F
InChIKey: XCWKQRAFROWWIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 6461.8 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZFLJBXISNFUYBH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B-adrenoceptor expressed in CHO cell membranes measured after 30 mins
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.42, ALogP 2.79, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: YMNOJCVLDDTECB-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 301.17, ALogP 2.23, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): O=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIKey: IFEJLMHZNQJGQU-SZXUFNIVSA-M
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins
Measurement: IC50 = 21210 nM (pChEMBL 4.670000076293945)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIKey: ZSTCZWJCLIRCOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as relaxation of carbachol-induced tissue contraction
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells incubated for 2 hrs followed by EGF stimulation and measured after 10 mins by immunoblot assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1
InChIKey: OTGQTQBPQCRNRG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 4114 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.38, ALogP 3.47, HBA 5, HBD 2, PSA 76.17, QED 0.34
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2
InChIKey: HDVCLPMRJWHUAA-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 323.39, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccccc1F
InChIKey: XCWKQRAFROWWIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 4364 nM (pChEMBL 5.360000133514404)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of SRC in transformed mouse NIH3T3 cells by SDS-PAGE based immunoblot assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-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 = 29880 nM (pChEMBL 4.53000020980835)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Affinity for Prostanoid TP receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-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 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human recombinant NTCP expressed in CHO cells assessed as reduction in [3H]taurocholate uptake incubated for 2 mins by scintillation counting method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  532.44 nM (pChEMBL 6.27400016784668)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-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 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 measured by Gal4-Nurr1 hybrid reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91143 nM (pChEMBL 4.039999961853027)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-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 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for Prostaglandin I2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 16190.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) using fluoro substrate peptide incubated for 1 hr in presence of NAD by Fluor de Lys assay based fluorometric analysis
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibitory Binding constant (n=2) to Prostanoid FP receptor expressed in bovine corpus luteum
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 15059.8 nM (pChEMBL 4.820000171661377)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-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 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1
InChIKey: VJGGHXVGBSZVMZ-YVKATYTESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=100%)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChIKey: TYQXKHPOXXXCTP-CSLYCKPJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-VAWYXSNFSA-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 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
InChIKey: CUDVHEFYRIWYQD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63