lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(Cl)ccc(OC2CC2)c1C#N
InChIKey: DWTVDEXBMMNFAQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.9, ALogP 3.52, HBA 7, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): O=C(CCc1c(-c2cc(F)cc(F)c2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: URMKLJVIOPGOQQ-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccccc1
InChIKey: WRDWCKQZSANVOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.22, ALogP 3.45, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2c3cc(N4C[C@@H]5C[C@H]4CO5)ccc3Nc3ncccc3C2C)CC1
InChIKey: NSTOLUBLPHCKFS-ROPIDPSMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.62, ALogP 5.19, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CC(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LEYRFRHAGALYOC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 609.57, ALogP 4.66, HBA 7, HBD 0, PSA 72.72, QED 0.36
Compound (SMILES): O=C(NCc1ccc2cc(CNCC34CC(F)(C3)C4)[nH]c2c1)c1cc(=O)n2ccsc2n1
InChIKey: ZNQAYXILWNBQMG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.53, ALogP 3.15, HBA 6, HBD 3, PSA 91.29, QED 0.4
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KRMDQIOMACWOQZ-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): O=C(NCCc1cc[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: UCHDESLMDPJXQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 556.44, ALogP 4.43, HBA 6, HBD 4, PSA 145.52, QED 0.22
Compound (SMILES): C[C@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C
InChIKey: DCOXMFDDEKIJAR-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 3083 nM (pChEMBL 5.510000228881836)
Descriptors: MW 256.31, ALogP 1.41, HBA 6, HBD 1, PSA 83.76, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cccnc3)c2)cc1
InChIKey: OKFWXHZWCVPTON-ONEGZZNKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.35, ALogP 3.43, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)s3)n2)cn1
InChIKey: RYEIKZZQEPGVSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK-POLYGAT-LS ASSAY: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 502.65, ALogP 4.97, HBA 9, HBD 2, PSA 110.51, QED 0.37
Compound (SMILES): O=C(CCS)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CAQRYWNCMBHXCG-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.43, ALogP 0.97, HBA 5, HBD 2, PSA 75.71, QED 0.79
Compound (SMILES): N#Cc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12.O=C(O)C(F)(F)F
InChIKey: DCOPBSHXQIZPPW-UNTBIKODSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 446.52, ALogP 1.85, HBA 9, HBD 3, PSA 119.61, QED 0.54
Compound (SMILES): CC(=O)c1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIKey: MQCBXCVYOBOFAH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.3, ALogP 4.59, HBA 4, HBD 0, PSA 56.51, QED 0.5
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAMP detection kit from Cisbio (Cisbio #62AM4PEJ).
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: PTMADKDGOQDQEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.57, ALogP 3.26, HBA 9, HBD 2, PSA 112.06, QED 0.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC(C)C)nc2N1C1CCCC1
InChIKey: SZWZBLTWUJCMSR-HSZRJFAPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 568.68, ALogP 5.15, HBA 8, HBD 3, PSA 142.36, QED 0.26
Compound (SMILES): Cc1cccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: UZKJBFDYHRNRDN-UTKZUKDTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(Cc3ccccc3)C2)cc1F
InChIKey: NXSUVSBDUZCGLP-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.52, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1nc2ncccn2n1
InChIKey: LPJBLOPBEPMVBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.27, ALogP 2.5, HBA 7, HBD 1, PSA 102.39, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: KFCMKFQXUXVKHR-ZSALEZMSSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 3261.75
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-WMZOPIPTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 46365 nM (pChEMBL 4.329999923706055)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccsc4)cc3F)n2)cc1
InChIKey: ULZXNXIQSIGWGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.43, ALogP 5.84, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3C[C@H](Oc4ccncn4)C[C@@H]3COP(=O)(S)O[C@@H]1[C@@H]2O
InChIKey: LIASTFOSARABBU-KWODUMNSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 634.53, ALogP 1.92, HBA 15, HBD 4, PSA 199.1, QED 0.24
Compound (SMILES): CCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: PMFBNJFKLMOVAV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.27, ALogP 1.36, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(N2CCS(=O)(=O)CC2)cc1Cl)C(=O)O
InChIKey: OUDIFMBGKHJALE-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 686.55, ALogP 0.67, HBA 10, HBD 6, PSA 198.4, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1ccc(C)s1
InChIKey: HRDZYPGUYLQDHG-JOCHJYFZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 582.69, ALogP 5, HBA 9, HBD 3, PSA 142.36, QED 0.23
Compound (SMILES): CC1(NC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CCOC1
InChIKey: NLDJVRGEFYXDDV-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.12, HBA 2, HBD 2, PSA 54.12, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C#N)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: ZFYAAHYKXVMKPA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 501.91, ALogP 4.91, HBA 8, HBD 3, PSA 128.23, QED 0.36
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RUJFGLKBIIUMIB-AREMUKBSSA-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 PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 600.68, ALogP 2.55, HBA 9, HBD 3, PSA 155.25, QED 0.37
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cccn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
InChIKey: TVPQSPPGHXXOAC-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.43, ALogP 4.26, HBA 5, HBD 2, PSA 80.56, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC3(CC3)C2)n1
InChIKey: NMKVXUZERIZJBJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.66, ALogP 2.75, HBA 8, HBD 3, PSA 127.76, QED 0.48
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cc(N3CCOCC3)cc2Cl)C(=O)O)c1
InChIKey: BNJBSNKDMLEABK-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 580.43, ALogP 0.86, HBA 7, HBD 7, PSA 198.97, QED 0.16
Compound (SMILES): COc1c(-c2ccc(O)cc2)cc2oc3cc(O)c(O)cc3c2c1O
InChIKey: FLAPMGRYQNUMDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.32, ALogP 4.08, HBA 6, HBD 4, PSA 103.29, QED 0.41
Compound (SMILES): CC(C)CCn1cc(-c2cnc3c([nH]c4cc(C#N)ccc43)c2NC(C)C)nn1
InChIKey: AUVOSQBQFDUNCH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 387.49, ALogP 4.71, HBA 6, HBD 2, PSA 95.21, QED 0.5
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HMHDYGSHBWBINF-VBQJREDUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): CCCC(CCC)COc1cccc(C(O)CCN)c1F
InChIKey: DBIYQEMIOCQRMO-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: GNKFHSPXHFVKEO-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.49, ALogP 1.33, HBA 6, HBD 1, PSA 96.38, QED 0.72
Compound (SMILES): Cc1ccc(CCCC(=O)NCCCC[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2)C(=O)O)cc1
InChIKey: LHDWANJSBHDMLJ-NRFANRHFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 451.53, ALogP 4.43, HBA 4, HBD 3, PSA 144.26, QED 0.18
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(O)c3)CC2)c1Cl
InChIKey: GZVVQJFPHWQITG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 451.01, ALogP 5.66, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIKey: GESYCLLAYBBSPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.45, ALogP 3.16, HBA 5, HBD 2, PSA 114.45, QED 0.53
Compound (SMILES): Cc1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@H]2CCNC2=O)cc1
InChIKey: PKXTUYUIPYXUEP-SFHVURJKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.43, ALogP 3.36, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3c(-c4ccc(C)o4)nc(N)nc32)c1
InChIKey: YOLQTROSRYZZFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 475.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 363.38, ALogP 2.39, HBA 8, HBD 1, PSA 109.06, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: MXUQTXHAHNTKPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 579.7, ALogP 4.44, HBA 6, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JRNQRHXJBOOOOV-NLRWUALESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2nccs2)[nH]c2ccccc12
InChIKey: SKMPCWUJLHNMEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CN1CCCCC1
InChIKey: WXKLNDHIYUSFDD-STZFKDTASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 559.67, ALogP 5.48, HBA 6, HBD 5, PSA 144.39, QED 0.25
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccncc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: DQLKQHCRGYSGRI-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 384-well PDL-coated microtiter plate at a concentration of 3000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.5% BSA, and 0.04% Pluronic P-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 20 μL of the washing buffer. The plate was placed in High-Throughput Screening System FLIPR 384 (Molecular Device Co.). Measurement of fluorescence intensity by FLIPR 884 was started, and 20 μL of DMSO solutions containing different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 150 nM ATP solution (25 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): COc1ccccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3cccc(F)c3)CC23CCCC3)cn1
InChIKey: ZMOADQRGDNZWIG-QVWWMRLHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 2, PSA 99.93, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1F
InChIKey: XVGNUGGJZMCHSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HCFZOYBEELAHRR-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.59, ALogP 2.64, HBA 6, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCCC3)ccn2)cc1
InChIKey: KCFKTINJMXLKPM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 300.38, ALogP 3.83, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: YPUDFKZLLCOWPT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.63, ALogP 5.22, HBA 6, HBD 3, PSA 118.39, QED 0.24
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C(C)C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: SZHZVUFFCBSXHL-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 514.6, ALogP 5.5, HBA 6, HBD 1, PSA 88.84, QED 0.35
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cc(C#N)cc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: FASZFFNHIFTDRA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 506.61, ALogP 2.4, HBA 10, HBD 3, PSA 139.53, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CC(F)F)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: QRQMHCGZXJLUEU-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.64, ALogP 3.95, HBA 7, HBD 2, PSA 103.87, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3CCF)cc1
InChIKey: ZWGQEQGXBNGIRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgamma in cytostim stimulated human PBMC cells assessed as increase in differentiation of TH17 cells by measuring IL-17 production preincubated with cytostim for 72 hrs by ELISA
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.03, ALogP 6.6, HBA 4, HBD 1, PSA 68.17, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: GODGQMRHDRJJHZ-SDNWHVSQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 975.97
Compound (SMILES): Cc1conc1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZNYOATAIQYDHDM-QRWLVFNGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.52, ALogP 4.72, HBA 5, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(=O)C(F)(F)F
InChIKey: ICGUVGROZBGTJQ-DTXPUJKBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 623.72, ALogP 5.91, HBA 4, HBD 3, PSA 104.37, QED 0.23
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc2ccccc12
InChIKey: OMUDLIQJKZUZCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.4, ALogP 3.46, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: CMRPCPBSEHDYLJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 547.53, ALogP 4.35, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(C)CCc4ccccc4C3)CC2)c(=O)cc1-c1ccccc1F
InChIKey: DXCVJLTYHFMUJL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 573.71, ALogP 4.68, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(O)c3)c3cccc(OC)c3)CC2)c1Cl
InChIKey: UZHIOMXZZAVYQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.04, ALogP 5.96, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1cc(CN)c2c(c1)C(=O)N(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2.Cl
InChIKey: WMEVCSXODVPAQF-YDALLXLXSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human full length recombinant HPK1 using 5FAM-AKRRRLSSLRACOOH as substrate preincubated for 20 mins and measured for 60 mins by microfluidic mobility shift assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.43, ALogP 3.48, HBA 7, HBD 1, PSA 99.16, QED 0.62
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIKey: CXFSODJRDWSLKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.3, ALogP 3.77, HBA 4, HBD 3, PSA 83.37, QED 0.39
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCC(=O)CC3)c12
InChIKey: HDIKSGQZEVRFLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.98, ALogP 4.81, HBA 7, HBD 2, PSA 126.93, QED 0.37
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cnn(C)c3)cc(-n3ccnc3)n2)CC1
InChIKey: CQIDSTYZPZRJJW-WGSAOQKQSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.51, ALogP 2.37, HBA 8, HBD 1, PSA 96.09, QED 0.56
Compound (SMILES): Cc1ccc2ccc(C(=O)Nc3cccc(C(C)Sc4nncn4C)c3)nc2n1
InChIKey: BPPOKWRLKSBJDB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 4.17, HBA 7, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): C=CC(=O)N1C(=O)CC(C)Sc2ccccc21
InChIKey: RWDIEJWAKYQDOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.32, ALogP 2.62, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2[nH]ncc2NC1=O
InChIKey: LVYAOUAVFQZLJR-SZNDQCEHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.96, ALogP 5.52, HBA 4, HBD 2, PSA 90.98, QED 0.44
Compound (SMILES): COc1cc(-c2nc(SCCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: VSTABZRMZSRHTO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2570.11 nM (pChEMBL 5.590000152587891)
Descriptors: MW 522.68, ALogP 5.98, HBA 10, HBD 0, PSA 90.15, QED 0.14
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-PBMSBOGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): Cc1cnnn1CC(C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: QYWWARLZNLFKDH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.38, ALogP 4.06, HBA 5, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N4CCCC4)nc32)CC1
InChIKey: JCRYRLATIWDLDM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.71, ALogP 2.42, HBA 9, HBD 0, PSA 76.87, QED 0.44
Compound (SMILES): Cn1cnc2ccc(-c3cc(N)nc(N)c3)cc21
InChIKey: SOLATORCLYYKKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.28, ALogP 1.8, HBA 5, HBD 2, PSA 82.75, QED 0.68
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: WDPWLNLNVCGFPF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.54, ALogP 3.16, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: IKTZQJNVHNPOLB-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.52, ALogP 5.04, HBA 5, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: OWLSMWKWZIXYJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 357.41, ALogP 3.44, HBA 4, HBD 3, PSA 98.21, QED 0.63
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN5CC[C@H](F)C5)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: KRRKMFMVUAVVPX-DEOSSOPVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 627.17, ALogP 6.11, HBA 7, HBD 1, PSA 87.87, QED 0.22
Compound (SMILES): CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: OKSBBYCWUYSUML-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 567.63, ALogP 4.69, HBA 11, HBD 2, PSA 130.82, QED 0.23