lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc1ccccc1
InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 488.97, ALogP 1.64, HBA 7, HBD 2, PSA 149.7, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: LMYITNSUMJTWHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 270.33, ALogP 2.61, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC#Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: ODAULZSWPJYYBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.28, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: INTMVZKGQXMUML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged STK16 kinase domain (13 to 305 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.56, ALogP 3.25, HBA 4, HBD 3, PSA 107.19, QED 0.47
Compound (SMILES): COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WYNGALYICWAFCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.69, ALogP 3.75, HBA 8, HBD 1, PSA 86.82, QED 0.39
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZVGOAHQURMYHV-RCCKNPSSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.29, ALogP 2.09, HBA 6, HBD 3, PSA 130.72, QED 0.36
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VFQBCISACJQDMK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1195.3
Compound (SMILES): CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O
InChIKey: GULSIMHVQYBADX-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.54, ALogP 6.57, HBA 5, HBD 1, PSA 93.14, QED 0.29
Compound (SMILES): Cc1nc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: BPIFALCAPCGTGS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cellular 2-HG Assay Using HCT116 Mutant IDH1 Cells: HCT116 isogenic IDH1-R132H and IDH1-R132C mutant cells were cultured in growth media (McCoy's 5 A, 10% fetal bovine serum, 1× antibiotic-antimycotic solution and 0.3 mg/mL G418) in 5% CO2 in an incubator at 37° C. To prepare the assay, cells were trypsinized and resuspended in assay media (McCoy's 5 A with no L-glutamine, 10% fetal bovine serum, 1× antibiotic-antimycotic solution and 0.3 mg/mL G418). An aliquot of 10,000 cells/100 μL was transferred to each well of a clear 96-well tissue culture plate. The cells were incubated in 5% CO2 at 37° C. in an incubator overnight to allow for proper cell attachment. An aliquot of 50 μL of compound containing assay media were then added to each well and the assay plate was kept in 5% CO2 at 37° C. in an incubator for 24 hours. The media was then removed from each well and 150 μL of a methanol/water mixture (80/20 v/v) was added to each well. The plates were kept at −80° C. freezer overnight to allow for complete cell lysis. An aliquot of 125 μL of extracted supernatant was analyzed by RapidFire high-throughout-mass spectrometry (Agilent) to determine the cellular 2-HG level. The IC50 of a given compound was calculated by fitting the dose response curve of cellular 2-HG inhibition at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.77, ALogP 3.37, HBA 4, HBD 2, PSA 81.57, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3ccccc3[N+](=O)[O-])ccc2cc1O
InChIKey: YMYATBOUFSZSSG-FNORWQNLSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): C=C(C)CN(NC(=O)NCCCN1CCN(c2ccccc2OC)CC1)c1ccc(OC)cc1
InChIKey: DOOIOZMDLUKTNX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.61, ALogP 3.51, HBA 6, HBD 2, PSA 69.31, QED 0.3
Compound (SMILES): Oc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: VMCCGRKQGHMWMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): Cc1nc(N)[nH]c1-c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.Cl
InChIKey: VRTKOMCRNWJWCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CCN(C)CC3)C4)n[nH]c2c1
InChIKey: YEGFDJOAFMPJSE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Biochemical JAK and Off-Target Kinase Assays: A panel of four LanthaScreen JAK biochemical assays (JAKL 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA). Recombinant GST-tagged JAK enzymes and a GFP-tagged STAT1 peptide substrate were obtained from Life Technologies. Serially diluted compounds were pre-incubated with each of the four JAK enzymes and the substrate in white 384-well microplates (Corning) at ambient temperature for 1 h. ATP was subsequently added to initiate the kinase reactions in 10 μL total volume, with 1% DMSO. The final enzyme concentrations for JAKL 2, 3 and Tyk2 are 4.2 nM, 0.1 nM, 1 nM, and 0.25 nM respectively; the corresponding Km ATP concentrations used are 25 μM, 3 μM, 1.6 μM, and 10 μM; while the substrate concentration is 200 nM for all four assays. Kinase reactions were allowed to proceed for 1 hour at ambient temperature before a 10 μL preparation of EDTA (10 mM final concentration) and Tb-anti-pSTAT1 (pTyr701) antibody (Life Technologies, 2 nM final concentration) in TR-FRET dilution buffer (Life Technologies) was added. The plates were allowed to incubate at ambient temperature for 1 h before being read on the EnVision reader (Perkin Elmer). Emission ratio signals (520 nm/495 nm) were recorded and utilized to calculate the percent inhibition values based on DMSO and background controls.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 474.58, ALogP 4.48, HBA 5, HBD 3, PSA 84.07, QED 0.41
Compound (SMILES): CCCCN(c1nc2cc(NC(=O)N(C)C)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FTMPMNFUCSDIJH-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97468
Assay: Inhibition of chemR23 expressed in mouse BA/F3 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.63, ALogP 6.14, HBA 7, HBD 2, PSA 116.07, QED 0.24
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: DQAANNFMBDRCGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobilization incubated for 18 hrs and measured every 1.5 secs intervals for 60 secs by Fluo-4/AM dye-based fluorescence analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 303.79, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFWJBWJANRSPRG-JWEVGGDFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.239 nM (pChEMBL 9.619999885559082)
Descriptors: MW 3636.12
Compound (SMILES): CCOP(=O)(CC)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: JMUQGCMUIAFBTI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged human TDO expressed in Escherichia coli expression system
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.1
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]-HT from human recombinant 5-HT1E receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)s1
InChIKey: KKMATUUIWQOTNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.47, ALogP 1.5, HBA 7, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl
InChIKey: AYCXSBPYUFARSN-XLLSWMRESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.6, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.51
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(N(C)C)n4n3)CC2)cc1
InChIKey: NJGFHJMGHXTUIS-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human LNCAP cells assessed as down regulation of nuclear AR level by immunofluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.63, ALogP 2.12, HBA 9, HBD 0, PSA 82.34, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(F)cc1
InChIKey: OCOFKRDDYHXLRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: GMBMUFGIUVGLJM-NHCUHLMSSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 3, PSA 138.18, QED 0.08
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(F)cc1
InChIKey: DQCASZYPSCSYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccccc4)CC3)cc2oc1=O.Cl
InChIKey: PQISJODIMAREMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(CN)cc3)NC1=O)CC2
InChIKey: RPWFDWLGCJYSML-OIDHKYIRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 754.93, ALogP 2.91, HBA 9, HBD 6, PSA 187.23, QED 0.23
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SLYPRMCRZILHIR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.57, ALogP 2.56, HBA 9, HBD 3, PSA 125.55, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CQZWSEZOQVSSMT-PLIBUMBPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 3808.26
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: XUIIKPMKINFZJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma 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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cc(NC[C@H]3CCCNC3)c3cccnc3c2)cn1
InChIKey: XFIFRGSEYNEXIW-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): Cl.NC[C@@H]1C[C@@]1(F)c1ccccc1
InChIKey: XLYGPIRTEGQMPH-BAUSSPIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 4106 nM (pChEMBL 5.389999866485596)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1
InChIKey: GRKNLMXQUPJNQM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.42, ALogP 5.63, HBA 4, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIKey: FMIWONHNHRKYFC-HUUCEWRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 3.27, HBA 7, HBD 3, PSA 144.72, QED 0.43
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
InChIKey: HSMAACWXVBSPJQ-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal 4His-tagged CYP3A4 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.39, ALogP 4.39, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: PYMMLRQNCFARGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.91, ALogP 2.51, HBA 5, HBD 2, PSA 98.49, QED 0.7
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O
InChIKey: BIWUSHWRFMMMGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant His-tagged BRD9 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 2.32, HBA 5, HBD 2, PSA 81.57, QED 0.58
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length human p110alpha/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cc1cc(C(c2ccccc2)c2ccccc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VRUNCHKXLMJQPQ-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.59, ALogP 3.68, HBA 4, HBD 5, PSA 128.3, QED 0.18
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: JSWYSKQHDOCKGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 549.66, ALogP 4.74, HBA 10, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: OSVHLUXLWQLPIY-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as decrease in forskolin-stimulated cAMP levels after 30 mins
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.55, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): CC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: ANQSBXVPHRZJRQ-PDGQHHTCSA-N
Target: Formamidopyrimidine-DNA glycosylase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05523
Assay: Inhibition of Escherichia coli FPG using 8-oxo-Gua substrate incubated for 10 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.85, ALogP 4.85, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): O=C1N/C(=N/c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: HNOFQKYBQYGFNQ-YPKPFQOOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human Abl (27 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.8, ALogP 3.69, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1
InChIKey: SMYHHZFAWOLAAX-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol catalyzed oxidation in presence of NADPH by fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: KQQXPTRMUYKUIC-RDTXWAMCSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Binding affinity to human recombinant Nav1.3 by radioligand binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.46, ALogP 5.02, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1noc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)n1
InChIKey: YAUHNHHZTUQHGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: PPPSSNCDQJCEMH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3797.28
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
InChIKey: NGGMVVFXCYBTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.48, ALogP 4.31, HBA 5, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WXTCWCQTZBFIDX-BIRWCAQUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0124 by competition ELISA
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3724.37
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: BAKDYDIANXRUHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged MET (956 to 1390 residues) cytoplasmic domain expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.93, ALogP 4.71, HBA 7, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIKey: REKSFCCYDQMSIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of N-terminal GST-tagged recombinant full-length human MAPK1 expressed in Escherichia coli using MBP1 as substrate after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 335.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1
InChIKey: GYJGAUOHVBBANG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1
InChIKey: ZIMLKZKPNALXKK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan O-demethylation by tandem mass spectrometry analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CYOOKDIMCAPJGV-HNNXBMFYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.44, ALogP 0.09, HBA 7, HBD 6, PSA 211.57, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK6 (M1-A326 residues) and His6 tagged Cyclin D3 (M1-L292 residues) expressed in sf9 cells using histone H1 (GGGPATPKKAKKL) as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MGPQQGTHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: MFYLCAMJNGIULC-KCVUFLITSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of CD39 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A (580 to 919 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cGMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2c1CCC2
InChIKey: GJLLOKTZLWBJEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 665.79, ALogP 5.07, HBA 12, HBD 2, PSA 142.9, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BHQDUYVBGREBCB-SAIUNTKASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated Protein C (unknown origin)
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 698.85, ALogP 2.98, HBA 7, HBD 7, PSA 217.56, QED 0.06
Compound (SMILES): COc1cccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: RRIPFJLTJVBWAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: KEDGGDPDYMWVEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: QUTUODGLIAAMJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 277.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.45, ALogP 0.77, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: JRKXXINBXZAUPN-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.57, ALogP 1.77, HBA 9, HBD 2, PSA 158.14, QED 0.41
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1F
InChIKey: DMCQJJAWMFBPOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) expressed in HEK cells at pH 5.5
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c(F)c2)cn1
InChIKey: BOPDNMINCZXPFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate measured after 10 mins in presence of NADPH by UHPLC-MS/MS analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCC[C@H]32)cc1
InChIKey: CRDNJGOSRIVAFU-AZUAARDMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COc1ccc([C@H]2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-FQEVSTJZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human thyroid stimulating hormone receptor expressed in rat HTC133 cells assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition and measured after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: IPVZGUMYDUWBRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.52, ALogP 3.26, HBA 6, HBD 2, PSA 101.04, QED 0.58
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc(N)cc3)CC2=O)cc1
InChIKey: REXBCEZWZOLFMN-SANMLTNESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociation constant by SPR analysis
Measurement: Kd = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 579.68, ALogP 1.5, HBA 7, HBD 2, PSA 142.35, QED 0.35
Compound (SMILES): CCCCN1CCN(c2cccc(CC)c2Cl)CC1
InChIKey: YTGXGXKZORFSRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 280.84, ALogP 3.82, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3)n2)cn1)NO
InChIKey: FFQLSSOAWSFFMY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.36, ALogP 4.92, HBA 8, HBD 4, PSA 116.99, QED 0.18
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21
InChIKey: BJGMUJOSNVRDQV-GHVWTTSJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (unknown origin)
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.91, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): Nc1ncc(Br)c2ccc(-c3ccnc(F)c3)nc12
InChIKey: KARJFNUGCLEZKM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 319.14, ALogP 3.18, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): COc1ccc(-c2c3n(c(=O)n(CCCCN4CCCC(c5c[nH]c6ccc(OC)cc56)C4)c2=O)CCCC3)cc1
InChIKey: FMIGXIISTXPFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human recombinant BRD2 BD1 (72 to 205 residues) by fluorescence polarization assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): COc1cc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: UJOCIUCEXWNXCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 465
Compound (SMILES): CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C
InChIKey: VOJFVKGTRNXOTJ-UHFFFAOYSA-N
Target: SCN9A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.6, ALogP 5.2, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCNCC3)cc1c2=O
InChIKey: RPUURHIUQGSCQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated with for 6 hrs
Measurement: IC50 = 17760 nM (pChEMBL 4.75)
Descriptors: MW 350.35, ALogP 1.48, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: DDPKNKQENKAOOH-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1
InChIKey: QRUXDRCXIGZTGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1077.39
Compound (SMILES): CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccccc2C4=O)CC1
InChIKey: XBHJNGFWXQBKPI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated with for 6 hrs
Measurement: IC50 = 48670 nM (pChEMBL 4.309999942779541)
Descriptors: MW 346.39, ALogP 1.68, HBA 6, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2F)C3)n(C)c1=O
InChIKey: HNKSQDDUIQPGOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): C[C@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-QWWZWVQMSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(C)(C)C)c2)cn1
InChIKey: CKFSGFBIQDUWKV-RUZDIDTESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human TrkC expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 = 158.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IXKZMODPGURCIN-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311Ala mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 632.72, ALogP -0.24, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)n2)COC3)cc1NS(C)(=O)=O
InChIKey: RWTCPIMQTSKFFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.63, ALogP 2.42, HBA 9, HBD 2, PSA 123.11, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: XCLPUCIBZGBWJW-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 474.94, ALogP 1.56, HBA 6, HBD 3, PSA 160.7, QED 0.46