lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O
InChIKey: KPJRAPCRUFCCQE-JSGCOSHPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.16
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1csc(N)n1
InChIKey: KOFXEFYJGOGEEP-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 505.4, ALogP 2.96, HBA 9, HBD 2, PSA 131.69, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC
InChIKey: KLWMAHOBHKXMAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.35, ALogP 2.38, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: QFADCDGPZHWTEJ-FXAWDEMLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.94, ALogP 2.06, HBA 5, HBD 3, PSA 146.87, QED 0.49
Compound (SMILES): Clc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: PZZNGHIDLIMZJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.47, ALogP 5.37, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: BRPDWHMIKXNCAM-CMNOPYIJSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 635.84, ALogP 3.98, HBA 8, HBD 6, PSA 171.32, QED 0.06
Compound (SMILES): CNC(=O)c1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIKey: ASUSIIKTTAIBGT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.8, ALogP 3.15, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1
InChIKey: VTTHLQZKGGQAGE-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.4, ALogP 3.04, HBA 5, HBD 1, PSA 68.92, QED 0.61
Compound (SMILES): CC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: SUYOFLPWVHGGFW-QPPBQGQZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.62, ALogP 3.48, HBA 9, HBD 2, PSA 123.8, QED 0.42
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XLWKJSIPIWJALQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 2958.4 nM (pChEMBL 5.53000020980835)
Descriptors: MW 534.42, ALogP 2.75, HBA 9, HBD 2, PSA 149.51, QED 0.27
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: VPIIHEAGDAJDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.45, ALogP 4.69, HBA 4, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC(=O)NCCCC[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C
InChIKey: JPKURIUSIZMVHB-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)c1
InChIKey: FGHQGUOXZCKHKM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as calcein-AM accumulation preincubated for 30 mins followed by calcein-AM addition measured over 60 mins at 60 secs time interval by fluorescence assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: QXVLZWCSEWFKBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: WPBPWIAMOQOWJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.57, ALogP 4.73, HBA 6, HBD 0, PSA 87, QED 0.19
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCC(N)=O)n2)cn1
InChIKey: RQIHWUXZUCCRLQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.39, ALogP 1.44, HBA 7, HBD 2, PSA 109.92, QED 0.7
Compound (SMILES): CC(C)(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JRHWZHMYEZGAQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.5, ALogP 6.31, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: LYMKGLACFKPIFB-IBKSBIDFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1A receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1499.05
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: HMJWDRNCIBKVLK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant FGFR4 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.51, ALogP 3.78, HBA 7, HBD 1, PSA 86.27, QED 0.51
Compound (SMILES): O=C1NCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: VTJCHLDYABYQLB-KMDXXIMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CCN(CC)Cc1ccc(CN2CCCc3[nH]c4ccc(F)cc4c3C2)cc1.Cl.Cl
InChIKey: IMWUGRRCPNOHGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.52, ALogP 5.1, HBA 2, HBD 1, PSA 22.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c(-c2ccc(F)cc2)n1
InChIKey: FBACRSKJFHDTDV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.33, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: YALDEOHOWDMWAG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.42, ALogP 2.46, HBA 8, HBD 3, PSA 127.72, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Cl)cn(C)c(=O)c2[nH]1
InChIKey: OCYNKQMSOZDDMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.03, ALogP 4.83, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): CN(C(=O)Nc1cccc(Oc2ccccc2)c1)C1CCN(C#N)C1
InChIKey: BVCHAZYUWHUTRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 3.5, HBA 4, HBD 1, PSA 68.6, QED 0.87
Compound (SMILES): C[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PRWQQLFMBINSAW-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.38, ALogP 1.25, HBA 6, HBD 4, PSA 112.88, QED 0.54
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: FCCHSSMWBPWAGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4606 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.04, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): COc1cccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: WNUULHMTCIVMEF-YNEHKIRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.52, ALogP 0.44, HBA 12, HBD 3, PSA 177.7, QED 0.44
Compound (SMILES): C[C@H]1CC[C@@](O)(CNC(=O)c2cc(C3CCOC3)n3cccc(Cl)c23)CC1
InChIKey: XXKLQKSQFMIASW-XBAKSLADSA-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 pore formation incubated for 20 mins followed by stimulation with BzATP for 30 mins by YO-PRO dye based fluorescence plate reader method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 390.91, ALogP 3.77, HBA 4, HBD 2, PSA 62.97, QED 0.83
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)c1
InChIKey: XGSNPGVCMDTHQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 354.39, ALogP 3, HBA 6, HBD 0, PSA 82.17, QED 0.52
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccc3ccccc3c2)cc(=O)[nH]1)NO
InChIKey: IQFOLJQYULLTTM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by homogeneous fluorescence release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.47, ALogP 3.75, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1(=O)=O
InChIKey: GRGRTUINUULRTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.53, ALogP 3.19, HBA 6, HBD 0, PSA 93.52, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: HRKFSHNFVAZOPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 490.63, ALogP 3.78, HBA 7, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QKMMJTGAJXKRKF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.36, ALogP 3.61, HBA 4, HBD 2, PSA 76.36, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(C(F)(F)F)cc1
InChIKey: FPSVCGWUMGXYMT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 4.63, HBA 3, HBD 1, PSA 43.84, QED 0.75
Compound (SMILES): CC(=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@](C)(CO)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: MFTGVUFOJCBLOD-WUIFKBPBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1648.91
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MTRDXSNVZBPNNV-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 804.77, ALogP 5.03, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIKey: VJGIZDZPSIEKLR-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.5, ALogP 4.8, HBA 7, HBD 0, PSA 68.42, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: SRUJXUCEPJSKMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): O=C(CN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)[C@H]1CCCN1
InChIKey: JUJOPPKPEVAXKP-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 527.58, ALogP 1.43, HBA 11, HBD 1, PSA 104.54, QED 0.49
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OCC)c3)nc(-c3ccccc3)n2)cc1
InChIKey: GDOVUYXMDVFAOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.53, ALogP 5.9, HBA 5, HBD 0, PSA 53.47, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1O
InChIKey: AVPCNTBPQZAKSL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(F)c(/C=C/[N+](=O)[O-])c1
InChIKey: APVHXMAEFGLELH-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase R254A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 297.28, ALogP 2.79, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1
InChIKey: UCMVZMXGBOBQEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.43, ALogP 4.14, HBA 6, HBD 1, PSA 90.57, QED 0.61
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
InChIKey: HECPFMSMYZURCE-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed by goat anti-human IgM F(ab')2-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.89, ALogP 3.19, HBA 8, HBD 2, PSA 136.08, QED 0.58
Compound (SMILES): CN1c2ccc(OC(=O)NCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: IIYCFZYZEBPHEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.6, ALogP 4.34, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4CCCC4)C3)cc1)C2=O
InChIKey: FMVGMOVFNFTMQG-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.53, ALogP 3.31, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5COC5)c4n3)cc2)CC1
InChIKey: SMXRRJDAWALKLK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 537.45, ALogP 4.83, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3nc4ccccc4[nH]c3=O)s2)cc1
InChIKey: TVQDELFXCBNCMZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.51, ALogP 4.02, HBA 7, HBD 3, PSA 112.66, QED 0.33
Compound (SMILES): NC(=O)c1c(N)nn2cc(N3CCC[C@@H]3c3cc(F)ccc3F)cnc12
InChIKey: CPIRXBOZLRFATD-CYBMUJFWSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N- terminal GST-tagged human TRKB cytoplasmic domain (456 to 822 end residues) expressed in baculovirus expression system using TK peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 358.35, ALogP 2.03, HBA 6, HBD 2, PSA 102.54, QED 0.75
Compound (SMILES): OCCCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: UWVBWBKYVHHNLM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.82, ALogP 3.39, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ccccc4c3)n(-c3ccccc3)n2)cc1C
InChIKey: RZZKGPAJUROKKG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 534.69, ALogP 6.93, HBA 5, HBD 2, PSA 76.02, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc2ccccc2c1O
InChIKey: HYKFFIDIHKJHDA-VMPITWQZSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 300.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 275.31, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIKey: QPGOYCANFANGDN-CQSZACIVSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.2, HBA 8, HBD 2, PSA 95.93, QED 0.68
Compound (SMILES): Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc12
InChIKey: IHOIBWGLUSSODJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.51, ALogP 5.46, HBA 4, HBD 3, PSA 91.56, QED 0.31
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1
InChIKey: MTDFSZKLGALOJX-CQSZACIVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.39, ALogP 0.43, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: PIHGKQLJAXJMTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.98, ALogP 3.15, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: IJBAPUBJJRGFEI-JWDFLIAJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.64, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: IIRJKMJZLJRGQN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.48, ALogP 3, HBA 10, HBD 3, PSA 142.67, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XRUVLDILTYCIKH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 456.96, ALogP 4.3, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1F.O=CO
InChIKey: DIMBFBYINLKJDR-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.27, ALogP 2.07, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): COCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: UYNHHERHWRBIIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.6, HBA 8, HBD 1, PSA 91.32, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIKey: NQROQCRXQDNZSD-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal calorimetry
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 636.6, ALogP 4.97, HBA 8, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1)C1CCCCC1
InChIKey: KPMLCQPOXALFEK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 567.6, ALogP 7.32, HBA 6, HBD 3, PSA 109, QED 0.19
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3)cc2s1
InChIKey: WWHQYWKHVWHIKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.36, ALogP 2.81, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: UQNBKBFUGPTVCX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
InChIKey: VAXRNWISRHDJAY-KRWDZBQOSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.63, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.5
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-RSGUMUMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): CCc1cccc(N2CCN(C)CC2)c1Cl
InChIKey: WDYXVLOKALEPOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 238.76, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4ncsc4c3)c2c1
InChIKey: XXUZHBQHZWBYMN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.5, ALogP 4.77, HBA 6, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): O=C(O)[C@H]1CC[C@](O)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NIKFOKKZAYXJKS-PNOGGZOTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 669.59, ALogP 5.34, HBA 5, HBD 2, PSA 111.98, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(Cc4ccc(F)cc4)c3=O)noc1-2
InChIKey: UVMMLCCSQCRWAG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.51, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(CC7CC7)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OYZWQPOQFLJIFK-OWDVXBOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 179.1 nM (pChEMBL 6.75)
Descriptors: MW 595.83, ALogP 5.62, HBA 6, HBD 0, PSA 37.41, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: MBPFYWWVUAASJK-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 474.54, ALogP 4.7, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NLFFJXBANCVTJV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 22.73 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.67, ALogP 6.12, HBA 6, HBD 1, PSA 65.77, QED 0.24
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)cc(=O)c1O
InChIKey: OLKXCCCVPSAOPE-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 231.21, ALogP 1.45, HBA 3, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQJMXBLKSAHAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.64, ALogP 3.04, HBA 13, HBD 2, PSA 152.09, QED 0.2
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)NCc1cccs1)CC2
InChIKey: HLKURQSOUCZTNK-SJLPKXTDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in polymorphonuclear leucocytes (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.57, ALogP 5.21, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: GYXAJVPFFILTAV-NSOVKSMOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 641.8, ALogP 4.26, HBA 8, HBD 6, PSA 185.31, QED 0.05
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(N)=O)C(C)C)cc2ccccc21
InChIKey: MUOMRMYIZWNKFA-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1SC
InChIKey: SCIWGEKFVKSGRB-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.45, ALogP 4.18, HBA 6, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
InChIKey: LMKOKEWRSZSLAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC(C)C)c(CN)c3)ccc12
InChIKey: KKYUTGBWWGRFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.45, ALogP 4.29, HBA 4, HBD 2, PSA 74.16, QED 0.73
Compound (SMILES): c1ccc(COc2ccc(CCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: AWWFDKCWBXMZRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.55, ALogP 6.35, HBA 3, HBD 1, PSA 34.15, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XURBWODDNQLVLK-JYBAGDLBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1759.06
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(C(F)(F)F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: CQUGUZUKBASPEE-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.48, ALogP 1.4, HBA 11, HBD 3, PSA 168.47, QED 0.4