lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: JRECAXBHMULNJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at C-terminally prolink-tagged mouse CB2 receptor expressed in CHOK1 cells harboring beta-galactosidase enzyme fused beta-arrestin assessed as increase in beta-arrestin recruitment after 90 mins by chemiluminescent assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 390.57, ALogP 5.52, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEHFWPJFUYLUSK-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.54, ALogP 6.04, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ncc(Br)s1
InChIKey: GEZMQANETXSDBD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR driven GFP reporter co-expressing CMV driven RFP reporter assessed as LTR-driven gene expression incubated for 48 hr by FACSCalibur flow cytometry
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.23, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)c2c(N)ncnn12
InChIKey: KKVKEHQMNCTHOL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.59, ALogP 5.89, HBA 7, HBD 3, PSA 123.64, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: QYRWUEOAQAHUBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.49, ALogP 3.85, HBA 5, HBD 1, PSA 67.59, QED 0.87
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1
InChIKey: DTIQJBUDKQVBLT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using QF24 as substrate incubated for 3 hrs by spectrofluorometer assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.56, ALogP 3.96, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)n1Cc1csc(N2CCCCC2)n1
InChIKey: IHZIPLLKNYVYIO-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Drp1 Activity Screen: The GTPase activity of Drp1 was assayed using a colorimetric assay similar to as described previously by Leonard M. et al. Robust colorimetric assays for dynamin's basal and stimulated GTPase activities. Methods Enzymol. 2005, Vol. 404, pp. 490-503. Briefly, for GTPase assays of purified Drp1 inhibitor samples, 0.6 μM Drp1 preincubated with 0.1 mg/mL liposomes (consisting of 80% soybean lipids/20% cardiolipin) and inhibitor was added to 1 mM GTP in a microtiter plate for 20 min at 37° C. in 4 mM MgCl2, 10 mM Hepes (pH 7.0), 100 mM KCl, 1 mM DTT. Reactions were stopped by diluting with 0.5 mM EDTA. Samples were then incubated with malachite green reagent (1 mM malachite green and 50 mM ammonium molybdate in 1 N HCl), and the absorbance at 650 nm was measured. The reaction rates, IC50 values, and max % inhibition were determined using Excel/GraphPad Prism software.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.52, ALogP 4.54, HBA 5, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: ZINWBFHVGIYPGZ-HUIXHZIKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1823.09
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
InChIKey: UBMGTTRDNUKZMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 276.06
Compound (SMILES): N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: MCRWQZGNXKNJAT-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.63, ALogP 3.47, HBA 6, HBD 2, PSA 89.07, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@@]1(C[C@@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-SKCUWOTOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C[C@@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: FWSGJUFPPIXYSZ-MUJYYYPQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.59, ALogP 3.69, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: MRFPTHUBOIMIHZ-ROPHLPQBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.69, ALogP 5.26, HBA 5, HBD 4, PSA 105.06, QED 0.19
Compound (SMILES): CC(=O)Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: BXDSOEQUZRFEHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.85, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: GHQPWRAUSPMZSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.57, ALogP 1.34, HBA 8, HBD 2, PSA 113.1, QED 0.62
Compound (SMILES): Cc1cc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)ccc1C#N
InChIKey: NLUWQVAMHXXCDH-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.39, ALogP 1.99, HBA 4, HBD 0, PSA 71.13, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZEIJEIXTXYCHRN-LENJMRGZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1759.06
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc(Cl)s6)ccc5o4)cc3)ccc2o1
InChIKey: FPPMBOVYFKBWGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 614.08, ALogP 5.92, HBA 9, HBD 2, PSA 148.58, QED 0.21
Compound (SMILES): COc1cncc(CNc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1
InChIKey: ITMMHAMHNWGMLK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR2 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 415.42, ALogP 5.28, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CC(C)COc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2C#N)cc1Cl
InChIKey: UPXPCCBYWYCTMT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.88, ALogP 3, HBA 6, HBD 1, PSA 109.15, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OMMVFKVMBHUXHY-RIINPDRTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1431.72