lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OCC)n1
InChIKey: VIVCBJFXYOMLNT-QLWXXVCSSA-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 642.57, ALogP 6.32, HBA 8, HBD 1, PSA 86.17, QED 0.18
Compound (SMILES): CC1(C)C[C@H](c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(=O)=O
InChIKey: YGYGASJNJTYNOL-CQSZACIVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.5, ALogP 4.14, HBA 3, HBD 2, PSA 93.02, QED 0.67
Compound (SMILES): NC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: JMIQMCBSBQEABU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 247.21, ALogP 0.42, HBA 5, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N(C)[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: FFBLJPPQYUNUEM-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.36, ALogP 1.95, HBA 5, HBD 0, PSA 65.16, QED 0.81
Compound (SMILES): CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIKey: SNHPXXIWKXDIMS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 517.54, ALogP 4.06, HBA 7, HBD 3, PSA 105.2, QED 0.29
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cn3)c2)cc1
InChIKey: RJRJEZAWVRHQEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 397.46, ALogP 1.79, HBA 6, HBD 3, PSA 141.06, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCC(=O)N(C)C
InChIKey: ZWQGSSYCLFRHTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 593.56, ALogP 5.46, HBA 7, HBD 1, PSA 107.06, QED 0.26
Compound (SMILES): CCCC(=O)NC(C)Cc1ccc(F)c(OC)c1
InChIKey: MRLYLDICLOFISA-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 253.32, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1c(-c2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIKey: DJJADLIMBRTOTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.92, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCCCC2)sc2c1CCCC2
InChIKey: YAXLUMLLCYXMAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.43, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Fc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QLNJBWXLHOCOFI-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.3, ALogP 6.06, HBA 5, HBD 0, PSA 38.89, QED 0.29
Compound (SMILES): COc1cccc(-n2cc(O)c(=O)cc2C)c1
InChIKey: WBPQTWBYELYZQA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 231.25, ALogP 1.86, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIKey: HEDOXHZJJVYHFH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.37, ALogP 0.84, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)c(Br)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: UHZMUUVMCUUKRQ-GJZGRUSLSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.25, ALogP 1.63, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): COc1ccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: HDARUHQXURTTIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(Cl)cc2)s1
InChIKey: KZFHOVXSDPXLQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.27, ALogP 6.37, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CO2
InChIKey: HDQVTWXXANYCIU-MWLCHTKSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 207.23, ALogP 0.81, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): CS(=N)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: MLUCGVAEQMYPDV-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.97, ALogP 4.33, HBA 5, HBD 1, PSA 79.05, QED 0.62
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C)C4)cc3)sc2n1
InChIKey: BMKOYHNQTRFGLM-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)c(C)c1
InChIKey: KBJYRCIKIXPRGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.4, ALogP 2.82, HBA 8, HBD 2, PSA 107.95, QED 0.53
Compound (SMILES): CCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: KYTVZRVTJSHSTR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.37, ALogP 2.49, HBA 7, HBD 1, PSA 94.82, QED 0.67
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3[N+](=O)[O-])[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: NBHRDRUSDRHLQR-QSGCCCQJSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.54, ALogP 4.05, HBA 7, HBD 1, PSA 124.84, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: MAJFANQQEZHIIB-HKBJFAKZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1590.76
Compound (SMILES): O=c1cc(NCCc2ccc(F)cc2)[nH]c(=O)[nH]1
InChIKey: TULRDDRMFMKCDF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 249.25, ALogP 0.86, HBA 3, HBD 3, PSA 77.75, QED 0.75
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: IYZZAWNAXJASMP-JHVJFLLYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 699.02, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.17
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc[n+]([O-])c1
InChIKey: VFUCONMJKGLNFQ-NYYWCZLTSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.24, ALogP 1.7, HBA 6, HBD 2, PSA 134.33, QED 0.22
Compound (SMILES): O=C(c1ccccc1)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIKey: CHAQNPLLDMSFGR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 308.36, ALogP 3.9, HBA 1, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)c1ccccc1O
InChIKey: SXZXJRPONOQNNJ-VHEBQXMUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 435.48, ALogP 6.63, HBA 4, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: IUFOKLVYFIFZOB-LBPRGKRZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 483.37, ALogP 4.14, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: ZJDRTNLOORTVBV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.65, ALogP 6.87, HBA 4, HBD 2, PSA 64.26, QED 0.27
Compound (SMILES): Cc1nc2c(c(Oc3ccc(-c4c(C)c(=O)[nH]c(=O)n4C)c(C)c3)n1)CCC2
InChIKey: TYSYVCSUIHXYHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.43, ALogP 2.74, HBA 6, HBD 1, PSA 89.87, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LPCDVINENMNBPK-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1031.27
Compound (SMILES): O=C(CN1CCOCC1)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: ZXATZKPFQCMICU-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.01, ALogP 3.1, HBA 8, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C)CC1=O
InChIKey: OQVFJIAUKOIYBZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 1.24, HBA 4, HBD 1, PSA 69.3, QED 0.93
Compound (SMILES): CCOC(=O)N1CCN(C(c2ccccn2)c2ccc3cccnc3c2O)CC1
InChIKey: NPJIYPKQNUZASJ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.46, ALogP 3.2, HBA 6, HBD 1, PSA 78.79, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)nn1
InChIKey: ASLHTFSCTBXBQZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.48, ALogP 2.48, HBA 9, HBD 2, PSA 130.07, QED 0.46
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1
InChIKey: COGCORROFSOJTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.59, ALogP 3.73, HBA 6, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: MRADVJWFCVGIRG-IBGZPJMESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.39, ALogP 1.89, HBA 5, HBD 2, PSA 115.89, QED 0.58
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: MUYPZCFQVDTEIT-PMACEKPBSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 488.44, ALogP 5.49, HBA 5, HBD 1, PSA 79.73, QED 0.33
Compound (SMILES): CC[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DGYSAXDYYWORIW-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Cc1cnc2c(c1)nc(-c1cccnc1N)n2-c1ccc(CN)cc1.Cl
InChIKey: MWWLSEJIQQNGGX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 330.4, ALogP 2.83, HBA 6, HBD 2, PSA 95.64, QED 0.6
Compound (SMILES): CCOC(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: SMOQHGUVRZLAPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.38, ALogP 2.84, HBA 7, HBD 1, PSA 89.89, QED 0.72
Compound (SMILES): Clc1cnc(Nc2ccccc2)nc1NCc1ccccc1
InChIKey: ZFUAZMMTYXSXEO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.79, ALogP 4.49, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2ncccc2c1
InChIKey: PLBGANAGCVWTRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: LYCSSSDWYHYSKL-ATZFVZJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1449.69
Compound (SMILES): CC(Cc1cc2ccccc2nc1N)C(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIKey: PHKAPBRNTVXSDM-ZGELDQQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 383.49, ALogP 2.7, HBA 5, HBD 2, PSA 86.47, QED 0.83
Compound (SMILES): CC(=O)N1CCC2(CC(Oc3cc(CN)cc(C(F)(F)F)n3)C2)C1.Cl
InChIKey: ZANINFWFGVQKKJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.35, ALogP 2.34, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFSCUIHETBMNDY-VFDOSWKKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 789.98, ALogP 1.41, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)CCCC(=O)O
InChIKey: APQRJPZYCYILCT-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.94, ALogP 5.88, HBA 5, HBD 1, PSA 79.73, QED 0.39
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: SRFHMUSZQLDQCY-YZRKUJAWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 865.89, ALogP 2.91, HBA 13, HBD 6, PSA 280.65, QED 0.03
Compound (SMILES): COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: CPSQBGUOLZEMHM-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 28570 nM (pChEMBL 4.539999961853027)
Descriptors: MW 437.49, ALogP 3.06, HBA 7, HBD 1, PSA 83.09, QED 0.57
Compound (SMILES): Nc1cccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)c1
InChIKey: QTPGNPQRQRIXDT-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.78, ALogP 4.61, HBA 4, HBD 2, PSA 76.18, QED 0.48
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@H]1C[C@@H](O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]2C1
InChIKey: IQTLJIZQLZRFRU-BTUXNFOLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.51, ALogP 2.16, HBA 10, HBD 2, PSA 145.39, QED 0.6
Compound (SMILES): C#Cc1ccc2cc(CN)[nH]c(=O)c2c1
InChIKey: CONUBDXGYSXLNH-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 198.22, ALogP 0.97, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SVRUYQVZKCXTMO-PBHICJAKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): O=C1NCCc2cc(Br)ccc21
InChIKey: FQPKKECSRKYXIZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: DSTWHRGOCUOKDE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.42, ALogP 2.44, HBA 5, HBD 1, PSA 86.88, QED 0.72
Compound (SMILES): CCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1
InChIKey: BILZFSWHUDZYHD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]FPP as substrate after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 470.6, ALogP 4.51, HBA 6, HBD 1, PSA 97.17, QED 0.53
Compound (SMILES): C#CCSC[C@H](N)C(=O)OC
InChIKey: FITYGUSXGZJNNY-LURJTMIESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 94370 nM (pChEMBL 4.03000020980835)
Descriptors: MW 173.24, ALogP -0.15, HBA 4, HBD 1, PSA 52.32, QED 0.36
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc(C(=N)N)cc1
InChIKey: PYYIGZSQKIBTPL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.48, ALogP 3.88, HBA 5, HBD 3, PSA 114.5, QED 0.4
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCN3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: ILIASWBSJHHSBE-KDOBVTSBSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus
UniProt: B4URE7
Assay: Binding affinity to hemagglutinin by SPR assay
Measurement: Kd = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1023.31
Compound (SMILES): CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: RQNUBBJYLYOCOP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 340.42, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: FJTKZRPQNQLLPI-QGUARZCSSA-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 JBT0131 by screening ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2362.72
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)N[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: VDINNMXEKZJEKS-OVMOOWNWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 72 hrs by MTT assay (Rvb = 1353.98 +/- 303.33 nM)
Measurement: IC50 = 48.41 nM (pChEMBL 7.320000171661377)
Descriptors: MW 689.03, ALogP 7.92, HBA 6, HBD 4, PSA 117.12, QED 0.18
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IUSLKFLLLNNOGR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 941.86, ALogP 4.69, HBA 12, HBD 4, PSA 209.62, QED 0.07
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccc5O)cc4)CC3)cc2)O1
InChIKey: PDECSLMLDDIEBN-XQJOSWFISA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCCN3CCCC3)c2)o1
InChIKey: AOLUUCIWIHCBGT-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.62, ALogP 3.27, HBA 7, HBD 3, PSA 124.35, QED 0.1
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZOQIOCFFALHCFU-IGLWBYBESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.89, ALogP 2.51, HBA 6, HBD 3, PSA 88.38, QED 0.7
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12
InChIKey: LBDPSWHDTJZGEA-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 344.45, ALogP 4.28, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: YTNAZCKAAQNIES-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.42, ALogP 3.39, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2occc12
InChIKey: YIYKCUUWYXAJOM-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)OCc4ccccc4)ccc23)ccn1
InChIKey: WWUMBMALEWSGCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.4, ALogP 4.68, HBA 4, HBD 2, PSA 79.9, QED 0.55
Compound (SMILES): CCCCCn1c(=O)sc2ccc(C(=O)C3C(C)(C)C3(C)C)cc21
InChIKey: FORPHPADEAEMRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.51, ALogP 5.12, HBA 4, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): Cl.O=C1N(CC2CCNCC2)c2ccccc2C1(O)c1ccccc1
InChIKey: LRVIWQPCOCNVDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Reversible competitive inhibition of equine BuChE by Lineweaver-burk plot analysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.41, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.91
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)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LXWCNCKGNPJZAA-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 1823.09
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: ACUJSRZEXITIKM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): O=C(CCNCc1ccn[nH]1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: QLYGXZJCEYPWOZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.57, ALogP 2.91, HBA 8, HBD 4, PSA 107.62, QED 0.33
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OCCF)c1-3.Cl
InChIKey: OCRUOMGABJDGGB-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 4.58, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCC(=O)C4)cc(OC)c1
InChIKey: LOPOSNPJGIWCBF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.46, ALogP 2.78, HBA 7, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c2cc1OC
InChIKey: BGNCQZAHJSMSLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.44, ALogP 4.69, HBA 5, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CC[C@H]1C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZULWMTXUSMPBIH-WYTVYOKCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1740.99
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BFFQYKUVLBOQCF-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.29, ALogP 5.6, HBA 4, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
InChIKey: DUCNNEYLFOQFSW-PMERELPUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.61, ALogP 3.68, HBA 6, HBD 3, PSA 135.34, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)[nH]n2)cc1
InChIKey: HNVFDDQGYXYALB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.44, ALogP 6.71, HBA 2, HBD 3, PSA 69.81, QED 0.33
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: SOICCRSGTCVILQ-WOOPDLCSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.55, ALogP 5.28, HBA 7, HBD 4, PSA 137.58, QED 0.19
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: RETIAUOYWQQUNT-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 457.92, ALogP 5.21, HBA 6, HBD 3, PSA 108.39, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)cc1
InChIKey: LDVODOMCSBPUEX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43