lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)c1
InChIKey: MAGUTFURXQSFBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.77, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: IWUUBOKMPIMVGE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 659.61, ALogP 7.95, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12
InChIKey: GYFRQCMDLBNZSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at 37 degC
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.53, ALogP 3.39, HBA 7, HBD 0, PSA 67.8, QED 0.51
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3ccccc3)cccc12
InChIKey: LELNABXHQZILFH-NMUBOVIUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.7, ALogP 5.3, HBA 4, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CC(C)N1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: ZPHVJNSEHFZJEP-HSZRJFAPSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 359.43, ALogP 4.06, HBA 3, HBD 1, PSA 57.61, QED 0.71
Compound (SMILES): Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=N)[nH]3)cc2C#N)cc1
InChIKey: KXCOPASQCNIPAA-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 with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 360.37, ALogP 3.01, HBA 5, HBD 3, PSA 122.85, QED 0.65
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: LGWUFYZACXZEFK-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.22, ALogP 6.23, HBA 8, HBD 2, PSA 95.39, QED 0.25
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CNCC(C4)O5)cc3F)sc2n1
InChIKey: ATERIWMKTHLLIK-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP28 Activity: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 μM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μl of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.56, ALogP 2.57, HBA 8, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): CCCCc1ccc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1
InChIKey: JIDQLVJKRZFYHA-AWEZNQCLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 27660 nM (pChEMBL 4.559999942779541)
Descriptors: MW 290.36, ALogP 3.14, HBA 4, HBD 0, PSA 52.6, QED 0.78
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(CCO)C3)ccc12
InChIKey: SUPUIFPUWMWANZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.95, ALogP 4.65, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCC(=O)NCCCNC(=O)CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: ZFLWXFCBLMDJMC-VMPREFPWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 600.8, ALogP 2.35, HBA 8, HBD 6, PSA 141.18, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YGITVHNRCXJZQQ-AQMWUZEWSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1732.97
Compound (SMILES): [N-]=[N+]=NCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XQEMQSQOMFXZIZ-YJTSOOMISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta3 integrin in human SKOV3 cells assessed as inhibition of cell adhesion to fibrinogen measured after 2 hrs by MTT assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 2560.71
Compound (SMILES): CC1CC1c1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: UOGXIUULIZLNGW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.51, ALogP 3.8, HBA 7, HBD 1, PSA 90.52, QED 0.67
Compound (SMILES): COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3cccc(O)c3)CCC[C@]12C
InChIKey: UDBLITZDQMUPMP-BZTZPJLGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.61, ALogP 6.62, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/O
InChIKey: AWQMLLYUTDWXPW-GXDHUFHOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.32, ALogP -0.83, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C)c(C(=O)Nc3ccc(Oc4ncnc5[nH]cc(-c6ccccc6)c45)c(F)c3)c(=O)c2c1
InChIKey: FLPHFGWAYHGHRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 519.54, ALogP 6.27, HBA 5, HBD 3, PSA 112.76, QED 0.25
Compound (SMILES): COc1cc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC
InChIKey: DCCUHFGHSWTOAH-OYKKKHCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.54, ALogP 4.16, HBA 5, HBD 1, PSA 82.86, QED 0.18
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-n4ccnc4)nc3)c(O)cc2Br)C1=O
InChIKey: OFLRDAALHSKQQB-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.32, ALogP 3.38, HBA 9, HBD 1, PSA 110.44, QED 0.54
Compound (SMILES): CCCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: VIMZKBPZLGUURM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.97, ALogP 5.78, HBA 7, HBD 0, PSA 62.46, QED 0.29
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2Oc2ccccc2)cc(=O)c1O
InChIKey: KWCCWLKDJYAVCR-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 323.3, ALogP 3.24, HBA 4, HBD 3, PSA 99.62, QED 0.68
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ccccn1)c1ccccc1OCCCN1CCOCC1
InChIKey: ZSAGMSZDAWXPGE-WWIHJBQESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 2.63, HBA 6, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5(F)CCNCC5)c4c3)nnc21
InChIKey: FDOTVWCTNRPFBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.51, ALogP 2.67, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RJQWZLWTLJJFFH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.36, ALogP 1.69, HBA 5, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): Cn1ccc2c(=O)[nH]c(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21
InChIKey: MLYXNNKIUOWZAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.43, ALogP 1.42, HBA 6, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): Cc1cc(Cc2onc3c2CCOc2cc(Br)ccc2-3)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SOJKGCGNZKUGNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 3423 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.36, ALogP 5.49, HBA 5, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): COc1cccc2c1CN(CC[C@H]1CC[C@H](NC(=O)N(C)C)CC1)CC2
InChIKey: IRDMBFZIMHZPDM-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.51, ALogP 3.27, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: GFSUVQOECDPIQJ-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.58, ALogP 4.96, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1
InChIKey: CVALMMCIOLXHDM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assessed as reduction carbhocol-induced receptor operated Calcium influx after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.38, ALogP 5.02, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1
InChIKey: WSFBXXSBCRXLBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 915.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): Brc1ccc(Cn2nnc3c(Br)cccc32)nc1
InChIKey: ZAGFZECJOFXZRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.03, ALogP 3.4, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): Cc1ccc(Cl)c(OC2CCN(c3ncc(C#N)cc3NC(=O)c3ccccn3)CC2)c1
InChIKey: VCUFRWMDPLYPHD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.93, ALogP 4.61, HBA 6, HBD 1, PSA 91.14, QED 0.61
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccccn2)C(C)C)cc1
InChIKey: VQWXCMFJIOFGEM-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 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.46, ALogP 3.29, HBA 4, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ASWLQTJSLWJPAW-HRIBMNPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1038.22
Compound (SMILES): Clc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: WBUNPAJPVKDVSK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.25, ALogP 6.35, HBA 3, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): O=C(Nc1cc2[nH]c(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: ITGGDAFWYPNQHZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.54, ALogP 1.9, HBA 9, HBD 3, PSA 123.91, QED 0.4
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIKey: DOCMGUKOBOYCDQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha7 nAChR in rat brain membranes after 2 hrs
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.35, ALogP 1.99, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21
InChIKey: RGNIUSWPXKKEQI-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 401.79, ALogP 2.35, HBA 7, HBD 3, PSA 121.35, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIKey: NJTXKAAPBQZLGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.61, ALogP 5.2, HBA 5, HBD 2, PSA 96.85, QED 0.36
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cccc(OC)c21
InChIKey: LJFXDULIZPGIBP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.42, ALogP 3.23, HBA 6, HBD 1, PSA 73.97, QED 0.75
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12
InChIKey: QGPYSGLHDWXZSI-BOCKYXSRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Ca Flux assay: To measure binding of 125I-TARC or 125I-MDC to cells expressing CCR4 (e.g., CEM cells (e.g., ATCC HB-12624)), the 125I-TARC or 125I-MDC is diluted to a concentration of approximately 200 pM in a buffered saline solution (e.g., RPMI supplemented with 0.5% BSA), and added to an equal volume of a suspension of cells (e.g., CEM cells at 5×106 cells/mL). The resulting mixture is incubated for a period of time (e.g., 2 hrs), and the unbound 125I-TARC or 125I-MDC is separated from the cells by filtration, e.g., by passage through GF/B filter plate (Packard Biosciences) pre-treated with 0.3% polyethyleneimine (Sigma), using a Packard Filtermate 96 (Packard Biosciences). The amount of 125I-TARC or 125I-MDC retained with the cells on the filterplate is measured by adding a small amount of scintillation fluid (e.g., 50 μL of Microscint-20 Packard Biosciences)), and reading scintillation on appropriate detection equipment, e.g., a Packard TopCount 383 (Packard Biosciences).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.51, ALogP 6.14, HBA 6, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccccc1)C(=O)O
InChIKey: WAEKBQCNYPUWJO-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 551.56, ALogP 7.69, HBA 5, HBD 1, PSA 77.88, QED 0.19
Compound (SMILES): O=Cc1ccccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: GWUGLVXCZLBLLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): CCN1C(=O)Cc2cc(NS(=O)(=O)C(C)C)ccc21
InChIKey: WFOKSFSMFKIYIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 282.37, ALogP 1.75, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2cccc(CO)c2)n1
InChIKey: RVKAHYFWSKSSQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000346a HTR1A
Measurement: Ki = 849.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CCCOC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: XFQKYNGRQFOASX-CVZCJSSSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to rosiglitazone
Measurement: EC50 = 991 nM (pChEMBL 6)
Descriptors: MW 400.56, ALogP 6.19, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: IENXRCIFUJDMLA-XEVVZDEMSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 756.17, ALogP 3.99, HBA 8, HBD 7, PSA 225.25, QED 0.08
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Br)cc1
InChIKey: PNCUEUQQNCIGKN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 486.78, ALogP 6.04, HBA 4, HBD 2, PSA 67.16, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)c(OC(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: QTHWKVSMFPMGTR-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.88, ALogP 6.62, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C
InChIKey: FCYDZVDHTFJJGA-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 293.35, ALogP 1.72, HBA 6, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): Cc1c(OCCN(C)C)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc2c(c1)CS(=O)(=O)N2)CC3.O=C(O)C(F)(F)F
InChIKey: AHZLPYADKOUQHO-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.57, ALogP 2.5, HBA 7, HBD 1, PSA 109.16, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: UCDXCLCDXXWPPZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using QF-24 as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.46, ALogP 3.12, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): CC(Oc1cc(-c2cccc(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: RKDTUIMNCDTHEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.94, ALogP 5.73, HBA 4, HBD 2, PSA 60.17, QED 0.55
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(-c3nc4ccccc4[nH]3)o2)C1=O
InChIKey: ZRKIAZWZDGXLOI-DHDCSXOGSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.4, ALogP 4.27, HBA 5, HBD 1, PSA 79.2, QED 0.71
Compound (SMILES): OCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1
InChIKey: KUOUBJAAAVPRED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.6, ALogP 3.7, HBA 9, HBD 3, PSA 100.36, QED 0.39
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc3cn[nH]c3cc21
InChIKey: AYROIQLYHBSWQV-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.55, ALogP 6.05, HBA 4, HBD 1, PSA 50.38, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: UOKUFCYHTGHLQT-BOYGMGBESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1837.36
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BACAQJKHRNQEMX-BDDHFHQWSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2873.44
Compound (SMILES): Cn1cc(CCC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c2ccccc21
InChIKey: BDLDRSCYGNSLQT-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 450.55, ALogP 4.55, HBA 6, HBD 2, PSA 90.76, QED 0.41
Compound (SMILES): CC(C)CCC(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: PQYHRVMMOHBIOO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 451.57, ALogP 3.86, HBA 5, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@H]2Cc3cc(Cl)ccc3N2C[C@H]1C(=O)N[C@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: XDBOAVJEQWZFNY-BJFXKAOASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 622.21, ALogP 3.99, HBA 6, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1
InChIKey: BWEJNHRMGZUMNU-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.51, ALogP 4.73, HBA 6, HBD 2, PSA 103.54, QED 0.45
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Br)cc1
InChIKey: AVKIDZOLDDSHNM-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 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.35, ALogP 3.78, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): COc1ccccc1CCN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: GGGDVUYICNEVIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): CCNc1cc(-c2ccc3cnn(Cc4cc(OC)cc(OC)c4)c3c2)cn(C)c1=O
InChIKey: BFPSFLAGGPJMND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 418.5, ALogP 3.9, HBA 7, HBD 1, PSA 70.31, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1c[nH]c2ccccc12
InChIKey: AIUFAPZTSZKIAK-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.29, ALogP 2.96, HBA 4, HBD 1, PSA 68, QED 0.59
Compound (SMILES): Cc1nnc2n1-c1scc(Cc3ccccc3)c1COC2
InChIKey: FMJAHQHVJIYDKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.38, ALogP 3.26, HBA 5, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=N)N)cc2)ccc1O
InChIKey: VBOOLNZIWIKEFE-YCRREMRBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.36, ALogP 2.36, HBA 4, HBD 5, PSA 120.46, QED 0.33
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(NC(=O)CCc2ccccc2)c1
InChIKey: OLZABESEMNMHRL-ACCUITESSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1
InChIKey: CABANSHLPAHFGC-RPLLCQBOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 5951 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.52, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=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(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GCPUPVIKXPSCLD-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 3647.15
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(C(=O)N[C@@H]3CCN(C#N)C3)[nH]c2c1
InChIKey: NHQQURFFEHYXEG-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 2.16, HBA 5, HBD 2, PSA 89.74, QED 0.71
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: OCEXCRHJHSRHEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.342 nM (pChEMBL 9.470000267028809)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1
InChIKey: ZHODCCQNWOBJHY-ATVHPVEESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.5, ALogP 6.53, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1ccccc1Cl
InChIKey: AOOZPTAOZBNFNC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.79, ALogP 4.3, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1I
InChIKey: QYSLCRYVUJORPX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 569.21, ALogP 7.51, HBA 2, HBD 1, PSA 38.33, QED 0.26
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
InChIKey: RHFFZKGRUWBIGC-NOZJJQNGSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 307.18
Compound (SMILES): COc1nccnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: LOZUKTTWEHZDTB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIKey: OXXLVKLGPNIGKW-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.6, ALogP 4.33, HBA 5, HBD 2, PSA 100.51, QED 0.51
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: PNKHHZCOQKVFMT-NJLLYYCYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type EZ-Link Sulfo-NHS-LC-Biotin labeled human STING (139 to 379 residues) by FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 708.54, ALogP 0.51, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ncccc1F
InChIKey: DPESPAIXUHITDG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.31, ALogP 6.3, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)c1O
InChIKey: DPRGVHBZVSEXDB-RWNVEXOMSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 422.42, ALogP 2.14, HBA 7, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): O=S(=O)(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCC2)C1
InChIKey: ITVCRSRAUNWXRI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.24, ALogP 3.26, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(OCCOc3ccccc3)c2o1
InChIKey: FDTUXEBJROXXDE-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.34, ALogP 2.71, HBA 5, HBD 1, PSA 74.69, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIKey: BAJCLZTXGLOFCD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 3.06, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): C=C[C@]1(C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]2[C@H](OC(=O)[C@H]2CN2CCC[C@H]2C(=O)O)[C@H]1C(=C)CO
InChIKey: RSQIRHPSQJDQQU-ZDSZYRGBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.55, ALogP 1.3, HBA 8, HBD 3, PSA 133.6, QED 0.26
Compound (SMILES): Cc1nc(NC(=O)CNC(=O)c2ccccc2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: IPGFLDOVROFFSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.04, ALogP 4.34, HBA 7, HBD 3, PSA 130.15, QED 0.28
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4ncc(C)cc4C)C3)C2)s1
InChIKey: RROPSOUKMJSJQR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): CC(C)c1nn(-c2cccc(Cl)c2)c2nc(C3CC3)cc(C(=O)O)c12
InChIKey: HRSFEXDILLUXIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 > 1340 nM (pChEMBL 5.873000144958496)
Descriptors: MW 355.83, ALogP 4.77, HBA 4, HBD 1, PSA 68.01, QED 0.73