lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQEROZJFLGEKCE-DEROCRMFSA-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 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 2122.51
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c2C)c1
InChIKey: YONULORMOPGVCP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.38, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C(=O)SC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: KINLZPMGDGEPOC-ZESJGQACSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pHOT-1 DNA as substrate after 60 mins by ethidium bromide-based gel electrophoresis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.51, ALogP 1.92, HBA 9, HBD 2, PSA 134.08, QED 0.56
Compound (SMILES): COc1cc2cc(C(=O)CC(C(=O)O)C(C)C)sc2cc1OC
InChIKey: SWOLFKZPNMUGBD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 9587 nM (pChEMBL 5.019999980926514)
Descriptors: MW 336.41, ALogP 3.85, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): O=C(NCCN1CCCCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: YXXJBRRBUDCYQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.49, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1Nc2c(C(=O)O)cccc2S(=O)(=O)N1
InChIKey: LGZAJTNKYNWYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5783 nM (pChEMBL 5.239999771118164)
Descriptors: MW 242.21, ALogP 0.21, HBA 4, HBD 3, PSA 112.57, QED 0.65
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: XRYMXOZAHHKGHM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.81, ALogP 2.98, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): O=C(Cc1cccc(F)c1)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: LGGKETLAEHQICM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.37, ALogP 3.82, HBA 3, HBD 3, PSA 78.43, QED 0.24
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(O)C1
InChIKey: LJCJLOZAXWQVOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 600.54, ALogP 4.83, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIKey: DMKPTGTYCPYNJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 589.02, ALogP 4.74, HBA 8, HBD 1, PSA 106.26, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: KRXCPIZFSXTZRK-NIOVEXHASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 781.18, ALogP 10.72, HBA 5, HBD 3, PSA 121.8, QED 0.07
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: UVKIOPOVVORPAI-AZUAARDMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 285.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.98, ALogP 1.76, HBA 5, HBD 2, PSA 112.81, QED 0.65
Compound (SMILES): CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZOXNYSXLQIMQCW-CSTDLZQWSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 469.53, ALogP 2.02, HBA 6, HBD 5, PSA 136.32, QED 0.36
Compound (SMILES): Nc1nccnc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: PCBMXBZZXJYVCE-MRXNPFEDSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human RIPK1 by kinome scan based method
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.35, ALogP 2.73, HBA 6, HBD 2, PSA 107.2, QED 0.67
Compound (SMILES): O=C(O)c1cccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)c1
InChIKey: CHARUKBQSGEOIG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.22, ALogP 1.14, HBA 4, HBD 4, PSA 127.69, QED 0.66
Compound (SMILES): COc1cc(N(CC2CC2)c2ccccc2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: WSKZJDMMQXQZKD-IRXDYDNUSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.42, ALogP 3.54, HBA 5, HBD 1, PSA 79.73, QED 0.72
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ccccn3)n2)c(F)c1
InChIKey: VDJRUEPOHNBXBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.27, ALogP 1.18, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): CC(C)(N)CNc1cc(-c2ccncc2)nc2cnccc12
InChIKey: CIBVMRVUYYRWAO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccc3nncn3n2)C1
InChIKey: XJFPWEGWVPIYIH-NSHDSACASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.8, ALogP 3.2, HBA 6, HBD 2, PSA 87.45, QED 0.67
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)ccc1C
InChIKey: UPRGJDJZJXKQGM-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 427.51, ALogP 3.99, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): CN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: JFXLQXBGOLWWDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 546.71, ALogP 4.38, HBA 6, HBD 4, PSA 105.14, QED 0.16
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCC3CCC3)CC2)n1
InChIKey: UFPNISVVVRUGCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 3.7, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CCCCCCC1=C/C(=C\c2ccccc2)c2ccccc21
InChIKey: SIIZYWVKPQSMGL-CAPFRKAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 4414 nM (pChEMBL 5.360000133514404)
Descriptors: MW 288.43, ALogP 6.59, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(Cc3cc(F)cc(F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: XAMMMFLSRWKQCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 624.65, ALogP 5.8, HBA 9, HBD 1, PSA 132.7, QED 0.19
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: XJXDEXVRWRJGIY-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.44, ALogP 1.98, HBA 4, HBD 2, PSA 109.57, QED 0.59
Compound (SMILES): Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)O
InChIKey: MJYYUGUIBHEWRX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 612.28, ALogP 5.5, HBA 5, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): COc1ccc2cc(C(=O)NC3(C)CCNC3=O)cnc2c1
InChIKey: QQIXVJXVDIDDKC-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.33, ALogP 1.25, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CN(C(=O)c1ccc(-c2ccncc2Cl)cc1)[C@@H]1CCN(C#N)C1
InChIKey: RSBLJQVSKVOKDW-OAHLLOKOSA-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 340.81, ALogP 3.03, HBA 4, HBD 0, PSA 60.23, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1C
InChIKey: ZBMSWLUICWPTQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 347.48, ALogP 4.31, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2sc(C(=O)OC)c(N)c2c1
InChIKey: DXVXAQOOMDMIPT-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 1.84, HBA 7, HBD 1, PSA 91.51, QED 0.86
Compound (SMILES): CCN1C(=O)C2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21
InChIKey: JRIOARNEVPTSKL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.54, ALogP 3.84, HBA 8, HBD 1, PSA 88.41, QED 0.64
Compound (SMILES): C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: MTLKGBSETBFUQX-MVHNUAHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.15, ALogP -0.84, HBA 11, HBD 6, PSA 244.14, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: NDPKXCMIOJZMJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.35, ALogP 2.29, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: CHBGLPMRVYBFEU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.52, ALogP 2.77, HBA 8, HBD 2, PSA 77.41, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C[C@@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIKey: OQZMMSBLGYHONG-ZJQFWPFFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.55, ALogP 2.63, HBA 8, HBD 3, PSA 126.43, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: YGOHPGGLIFMUOL-MJBJXQGMSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1872.32
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccccn4c3NCCc3ccc(OC)c(OC)c3)c2c1
InChIKey: NSUBJOGDFWNAIR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.61, ALogP 5.92, HBA 8, HBD 1, PSA 78.5, QED 0.22
Compound (SMILES): COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: PUVDYELVPACRFH-DHZHZOJOSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Mus musculus
UniProt: Q04207
Assay: Inhibition of TNFalpha/IL-1beta-induced NFkB p65 translocation from cytosol to nucleus in mouse MIN6 cells after 30 mins by immunofluorescence based high content imaging analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.41, ALogP 4, HBA 6, HBD 4, PSA 107.22, QED 0.37
Compound (SMILES): Cc1nn(-c2ccc3c(c2)NCC3)c(C)c1-c1ccc(F)cc1
InChIKey: CIUALEFWGGLUHY-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.37, ALogP 4.26, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCO[C@@H](C)C3)c3ccc(O[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: UTDAGOYVDYQGFI-HOTGVXAUSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK kinase domain (411 to 686 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.5, ALogP 3.59, HBA 7, HBD 1, PSA 98.16, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccoc2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: LMUNOQBPIDVAFT-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.43, ALogP 4.79, HBA 6, HBD 2, PSA 110.25, QED 0.39
Compound (SMILES): CCCCN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: HBUSZFNDYRWBGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using 9 uM DHFA as substrate
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 308.39, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Cl)cc1
InChIKey: QYBNAUHQYUHYIO-RSPDNQDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 364.9, ALogP 3.67, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc4c3cnn4C)nc(OC3CCCNC3)nc12
InChIKey: DNQFOZGVJCKAAB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 420.52, ALogP 2.88, HBA 9, HBD 2, PSA 94.19, QED 0.5
Compound (SMILES): CCCCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: SNSWDMOWXQOYGD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.91, ALogP 5.49, HBA 4, HBD 0, PSA 39.3, QED 0.49
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TYAPJAQCFJGTNX-RAEJBKIPSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 392.45, ALogP 2.62, HBA 5, HBD 3, PSA 79.15, QED 0.62
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NC(C)c2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)cc2)cn1
InChIKey: DEKFGWQHJRCSSP-UQTORGHUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 515.66, ALogP 4.62, HBA 5, HBD 3, PSA 119.11, QED 0.37
Compound (SMILES): c1ccc(CN2CCC(Cn3cc(CNc4ncnc5ccccc45)nn3)CC2)cc1
InChIKey: GTJVRLSLZZLTQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 413.53, ALogP 3.75, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCN)cc3)c3ccccc23)cc1
InChIKey: CRNAWNAMKHOBAI-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 755.83, ALogP 2.59, HBA 10, HBD 5, PSA 242.81, QED 0.1
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LLSXAYJFXULHJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.39, ALogP 8.28, HBA 5, HBD 3, PSA 92.07, QED 0.19
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CCN6CCOCC6)c5)CC4)cn3)nccc12
InChIKey: MQVSMJMODJEBMM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.65, ALogP 2.8, HBA 8, HBD 1, PSA 92.17, QED 0.39
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(OC)cc4)nc3c2)CC1
InChIKey: KMTDGXDHTKJSQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.95, ALogP 4.87, HBA 5, HBD 0, PSA 71.97, QED 0.54
Compound (SMILES): C[C@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: FOSTYKKTKUKLAY-DZGCQCFKSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 478.91, ALogP 4, HBA 6, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1
InChIKey: QLXXIEMHVBSFCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 3.93, HBA 6, HBD 2, PSA 106.08, QED 0.47
Compound (SMILES): FCCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](COC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: KTCLLYPBQDOVLD-TVHWNXBMSA-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 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 879.03, ALogP 6.5, HBA 11, HBD 4, PSA 202.33, QED 0.1
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(CCN5CCN(C)CC5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LSPJWTULWKYRTQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.65, ALogP 3.32, HBA 11, HBD 1, PSA 130.99, QED 0.27
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: TVNXXWFOJIOGEC-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.36, ALogP 2.97, HBA 3, HBD 4, PSA 90.58, QED 0.43
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIKey: PMDYQCWNIVZJMB-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 < 100 nM (pChEMBL 7)
Descriptors: MW 402.38, ALogP 3.79, HBA 5, HBD 2, PSA 90.13, QED 0.65
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: DMQVFYBWIBVZLV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 321.34, ALogP 3.28, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NCc2ccccc2)cc1
InChIKey: UJPJTUZFRFPSSC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.66, ALogP 4.29, HBA 5, HBD 3, PSA 107.77, QED 0.23
Compound (SMILES): Cc1cccc2c1C(=O)[C@@H]1[C@H]3CCC[N@@+]3([O-])CC[C@H]1O2
InChIKey: LFOPKUNXBOAHAB-WBMRYOJMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.33, ALogP 2.44, HBA 3, HBD 0, PSA 49.36, QED 0.54
Compound (SMILES): OCCCCCNCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: WCVDLXXGVCJHLW-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.49, ALogP 3.77, HBA 4, HBD 3, PSA 70.17, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)c(Cc2ccc([N+](=O)[O-])cc2)s1)c1ccc(O)c(O)c1
InChIKey: ACGZGZMXXNUVFS-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 465.46, ALogP 5.11, HBA 7, HBD 3, PSA 125.59, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XCLGMOBLDKFAEO-STMSITDASA-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 = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1849.17
Compound (SMILES): CN(CCOc1cc(COc2cccc(Cl)c2)on1)C1CCCCC1.Cl
InChIKey: ISGCRDPDJYBZNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.87, ALogP 4.55, HBA 5, HBD 0, PSA 47.73, QED 0.69
Compound (SMILES): Nc1nc(N/N=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFYMXIWUZUZYGG-VRBCEEMDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.38, ALogP 1.5, HBA 11, HBD 5, PSA 163.93, QED 0.19
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1
InChIKey: KQTVBMTWQANQJC-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(Cc2nnc(-c3ccccc3)o2)cc1
InChIKey: SRYWVVNANVTMSJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.3, ALogP 2.45, HBA 5, HBD 2, PSA 88.25, QED 0.57
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)N1CCC[C@@H]1C(=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)N[C@H](C)C(=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]1CSSCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: GOCDFPYRGDAJLK-GETZWRTISA-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 = 132.62 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2550.01
Compound (SMILES): Cc1ccc2c(c1)oc(=O)c1c(O)cc(=O)oc12
InChIKey: NXFWPPKAPIMJOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: WUUNYIATIXOSOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.53, ALogP 6.53, HBA 5, HBD 3, PSA 92.35, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccnc(NC3CCCCC3)c12
InChIKey: NTHVCYRZMWBAGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 230.31, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PNFONPPWAARBNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.59, ALogP 2.77, HBA 7, HBD 1, PSA 107.52, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)N[C@@H]4CCN(C#N)C4)n[nH]c3c2)cn1
InChIKey: BTQADLNWFSLBAP-CYBMUJFWSA-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 335.37, ALogP 1.25, HBA 6, HBD 2, PSA 102.63, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: LQPCHNUWQHAWCI-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.42, ALogP 1.3, HBA 6, HBD 4, PSA 121.17, QED 0.44
Compound (SMILES): CCCN(C)c1ccc2nc(C3(F)CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIKey: VBZMXFCLNPYXGH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.59, ALogP 5.83, HBA 5, HBD 0, PSA 41.49, QED 0.46
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CC3CCCCC3)C(N)=O)cc2)cn1
InChIKey: SWVGPJMEEYAQFW-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.6, ALogP 3.66, HBA 5, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](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)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)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(=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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JLPMQRXDXVWSSN-COQVOYJVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.386 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3790.33
Compound (SMILES): C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1
InChIKey: WVPDDEACKJQZHD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.61, ALogP 3.16, HBA 7, HBD 2, PSA 93.7, QED 0.68
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2ncccc12
InChIKey: KVOMIBWYZSGUQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 pre-incubated for 10 mins and later treated with 100 nM CB-receptor agonist, CP55940 by Fluo-4-AM dye based calcium mobilization assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2ccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)cc21
InChIKey: DRGOXVMMJQFEQR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 466.54, ALogP 6.79, HBA 5, HBD 1, PSA 73.46, QED 0.32
Compound (SMILES): COC(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: AROJDDQVTUYGCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.41, ALogP 3.88, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: MZZBOHICJZVFST-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.44, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)cc1C(F)(F)F
InChIKey: DPTFXICMQHYXLC-ZFWWWQNUSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.37, ALogP 3.04, HBA 6, HBD 3, PSA 117.93, QED 0.58
Compound (SMILES): CN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: NBMFWEYZLYUTBG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 361.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): COc1cccc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)c1
InChIKey: QDGDUSBCURLURJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.35, ALogP 1.99, HBA 5, HBD 2, PSA 96.16, QED 0.9
Compound (SMILES): O=C(Cc1ccncc1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: XWTGOLDXNGMYFE-LREBCSMRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 365.48, ALogP 3.66, HBA 4, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(OC)cc2)C(C)C)cc1
InChIKey: ZBLHAGOYPIOINO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 398.5, ALogP 3.9, HBA 4, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCC[C@@H]3C(=O)O)c2)nc(C(F)(F)F)c1
InChIKey: CCNXGLAVBNFNOY-PFEQFJNWSA-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 409.36, ALogP 3.04, HBA 5, HBD 2, PSA 105.75, QED 0.79