lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QSATYTMYQAUJGT-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.57, ALogP 5.16, HBA 2, HBD 2, PSA 48.13, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: OAUWJBUJGOVSTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2nccc2n1
InChIKey: CDVYLHGEJHJTQG-MGCOHNPYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7/Cyclin H preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.33, ALogP 1.75, HBA 5, HBD 2, PSA 68.24, QED 0.86
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: RTXMIDTYQYABCP-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.58, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.36
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCCc1ccccc1
InChIKey: ZXYRWUDPUZZKRH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 2.33, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3ccc(F)cc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: DGGOQICQTAGRMC-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.52, ALogP 2.74, HBA 9, HBD 2, PSA 121, QED 0.43
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIKey: NMHURWAAXYDILD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.71, ALogP 3.12, HBA 7, HBD 1, PSA 78, QED 0.74
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(Nc2cccc(C(=O)C3CC3)c2)n1
InChIKey: ZUYSNKSNKMMPMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 287.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.54, ALogP 5.88, HBA 7, HBD 1, PSA 96.49, QED 0.3
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: YDOQCMXWZVEJMN-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.92, HBA 3, HBD 3, PSA 69.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4817 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@@H](O)C1
InChIKey: UGJMLKYDYHMDDP-LMCOJAPRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](NS(C)(=O)=O)C2)n2nccc2n1
InChIKey: BALSFXPMGHRTOT-XYPYZODXSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4225 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.42, ALogP 1.34, HBA 6, HBD 2, PSA 88.39, QED 0.87
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccccc3)nn2)cc1
InChIKey: YBNBIEVJASHXAQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human HepG2 cells incubated for 24 hrs by dual luciferase reporter assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.86, ALogP 4.96, HBA 5, HBD 0, PSA 48.01, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1
InChIKey: VSSITLOFHBZIIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 649.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.5, ALogP 0.62, HBA 6, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3cc(-c4cccc(C(=O)NCCN(C)C)c4)cnc3N)ccc2c1
InChIKey: XBDRAUPLGHAFCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PKD3 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 454.57, ALogP 4.84, HBA 5, HBD 2, PSA 80.48, QED 0.4
Compound (SMILES): O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RSZUVBZJZOQBPP-WQRHYEAKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8314 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.48, ALogP 3.07, HBA 7, HBD 2, PSA 78.85, QED 0.66
Compound (SMILES): C=CS(=O)(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIKey: DOJLPEPHMDZDEC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD3 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.42, ALogP 3.24, HBA 5, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cn1
InChIKey: VKABFVCWLNMLRQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 346.39, ALogP 3.1, HBA 4, HBD 3, PSA 97.11, QED 0.62
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-YBSOZDBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 23.85 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1ncco1
InChIKey: MVGFSVIMAILDQM-QAMMBDAWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.47, ALogP 4.54, HBA 4, HBD 0, PSA 55.57, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: WVTSQWOOLRWWRL-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 3436.96
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: KBLQLKPQLQTCDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 549.58, ALogP 6.22, HBA 7, HBD 2, PSA 97.84, QED 0.23
Compound (SMILES): CC(C)C(O)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(C1)C2
InChIKey: BSZDQUPRFFLOJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.39, ALogP 3.62, HBA 6, HBD 2, PSA 86.19, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: GRZBUTPJWIBTNF-USYGSZCGSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of human PARL expressed in human HEK293T cells cotransfected human FLAG tagged PGAM5 assessed as inhibition of CCCP induced full length PGAM5 cleavage incubated for 3 hrs by immunoblot analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 720.91, ALogP 2.12, HBA 7, HBD 6, PSA 191.67, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-WTKZALBSSA-N
Target: Integrin alpha4/beta7 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3Cc4ccc(F)cc4C3)cc2)[C@H]1NC(C)=O
InChIKey: IYUWUJHOIOXRCN-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 509.62, ALogP 4.3, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc(CNS(=O)(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QQXYCADNNJNFHZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 1254.1 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.55, ALogP 3.55, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): Cn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCC5)ccc21
InChIKey: RQAISOQWDQPOBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.43, ALogP 3.11, HBA 5, HBD 1, PSA 59.79, QED 0.57
Compound (SMILES): COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
InChIKey: KRBROHHVEWJNNM-DEOSSOPVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 4.17, HBA 6, HBD 3, PSA 104.04, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: FGAIKDIZIQGBLW-AJTHGGAWSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 3466.98
Compound (SMILES): Cc1ncc(CCc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)cn1
InChIKey: FHNCVBBMZIXCFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.43, ALogP 2.62, HBA 6, HBD 1, PSA 99.58, QED 0.58
Compound (SMILES): CS(=O)(=O)Cc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C#N)NCCO5)cc3n2)cc1
InChIKey: SSCCKGXYLMTZNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.53, ALogP 3.66, HBA 9, HBD 2, PSA 129.89, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc([N+](=O)[O-])cc3)C2)nc1
InChIKey: HGLYTFYXKZEQKR-GFCCVEGCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RPKZEWFQFHBIQI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.37, ALogP 7.24, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cc(C)ccc1C)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: CYDBJLDDUKNJJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 18678 nM (pChEMBL 4.730000019073486)
Descriptors: MW 645.67, ALogP 8.11, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: AXDATWGHJQHOFM-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.44, ALogP 3.7, HBA 6, HBD 0, PSA 60.98, QED 0.78
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: OQSSEPMBNYZTBO-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.96, ALogP 4.15, HBA 8, HBD 1, PSA 111.17, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCc3cc(O)ccc3C2=O)ccc1O
InChIKey: LPNWZTPBJBYNCF-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.32, ALogP 3.32, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: GAHFGWXJKNNMKS-WBVHZDCISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 620.61, ALogP 2.76, HBA 9, HBD 5, PSA 192.53, QED 0.2
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: FQIYFTOVASBCBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 421.46, ALogP 3.18, HBA 8, HBD 3, PSA 128.46, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1
InChIKey: DZVZZPLLPHILDY-SLVCOGOPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(cnn3C)c2)C(=O)N1
InChIKey: TUOLABPPWINYRW-AVIKPIRVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.44, ALogP 2.05, HBA 6, HBD 2, PSA 80.54, QED 0.78
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: DHHVWOROTLFBDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 721.67, ALogP 4.66, HBA 12, HBD 2, PSA 141.84, QED 0.14
Compound (SMILES): NC(=O)c1nc(-c2cccc3[nH]ccc23)nc2c1[nH]c(=O)n2CCc1ccc(Cl)c(Cl)c1
InChIKey: NCNQZXVLFQYQOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.32, ALogP 3.92, HBA 5, HBD 3, PSA 122.45, QED 0.36
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nc2c(C(=O)NC3CC3)cnn12
InChIKey: FFGWVYWABNYHRI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.43, ALogP 3.02, HBA 6, HBD 3, PSA 83.35, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: JXUITWFZUXOHSN-SVDRJTPKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 2358.68
Compound (SMILES): Cn1cc(-c2cc(-c3ccccc3O)nnc2N)cn1
InChIKey: JISLSABSHWDDTJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.29, ALogP 1.83, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MGJRUWHJBSOWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST tagged BTK (2 to 659 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 2556 nM (pChEMBL 5.590000152587891)
Descriptors: MW 582.59, ALogP 7.3, HBA 6, HBD 4, PSA 122.03, QED 0.15
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
InChIKey: KDCTYVUPIOIURR-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.65, ALogP 4.67, HBA 5, HBD 3, PSA 127.25, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(O)c(F)c4)n3n2)CC1
InChIKey: RIDYVONLDCPXJO-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 565.68, ALogP 4.45, HBA 9, HBD 4, PSA 137.88, QED 0.26
Compound (SMILES): C=C1N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC(C)C
InChIKey: OHQFYOWIKPWYSH-TWTSJHCISA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2113.58
Compound (SMILES): CCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CBLVXOBQEWFSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.41
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: QINGREKOIHZHSD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 Activity Assay: Recombinant human tissue kallikrein (KLK1) was obtained from R&D Systems. Pro-Phe-Arg-AMC (I-1295) substrate was obtained from Bachem. KLK1 enzyme is activated by incubating 0.5 mg/ml KLK1 combined with 0.1 μg/ml thermolysin in a buffer of 0.05 M Tres (pH 7.5), 0.15 M NaCl, and 0.01 M CaCl2 for one hour at 37° C. The thermolysin is then deactivated by the addition of equal parts 20 mM 1, 10 phenanthroline solution in water. The activated KLK1 solution is then added to CHES buffer (0.05 M CHES, 0.15 M NaCl, 0.01 M CaCl2, pH 10) for a final concentration of 5 nM along with the test article and incubated for 10 minutes. Substrate is then added at a concentration of 2.75 μM. Substrate activation is read 10 minutes after substrate addition using a Synergy H1 multifunction plate reader (Biotek) programmed with a 360 nm excitation wavelength and a 480 nm emission wavelength. Inhibitor response was established by adding test compound as ten point, three-fold serial dilutions, as known in the art.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: LHWNFQORZAPTFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(C(C)(C)O)cn2)nc(S(C)(=O)=O)c1
InChIKey: HXQVZOBVKQEION-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human TF-1 cells assessed as reduction in GM-CSF induced p-STAT5 level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 2.88, HBA 9, HBD 3, PSA 143.4, QED 0.47
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MWODWUTVASOFEU-XOBPEWDSSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 957.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: STFZGVYZMIBXTL-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from mouse P2Y14R stably expressed in human HEK293 cells by flow cytometry
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 499.53, ALogP 7.51, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: FIBCANQMNSDCGQ-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.66, ALogP 5.45, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YEYKXBYFHNTEPF-VNPODFCCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LEMFQVFNSOYRPF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 877.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.58, ALogP 4.45, HBA 8, HBD 1, PSA 99.88, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)C(C)(C)C1
InChIKey: VHAXDIGWSKDFNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)nc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: GPSBYNMHTRVBKZ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.92, ALogP 2.76, HBA 8, HBD 2, PSA 149.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCCCC3)sc2c1
InChIKey: RLTJTXDLOQHGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7437 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.6, ALogP 2.39, HBA 7, HBD 2, PSA 105.39, QED 0.72
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): C=CS(=O)(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: NSWNOFFOSSTHOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 2 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.54, ALogP 2.69, HBA 6, HBD 3, PSA 130.83, QED 0.55
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-UYPAYLBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-ZIIMRPBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 25.62 nM (pChEMBL 7.590000152587891)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-KSPANDNISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@H]3CCCN3C)c3c(=O)ccn([C@@H]4[C@@H]5CN[C@H]4C5)c32)c(F)c1-c1cccc2c1C(C#N)CCC2
InChIKey: XPHPTJUHJWEXPA-QOWZWFLQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human HPAF-II cells assessed as reduction in ERK phosphorylation by Western blot analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 591.73, ALogP 6, HBA 7, HBD 1, PSA 83.18, QED 0.29
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-YWTKSJFSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: NGEQQUWHBWTKEQ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 peptide as substrate incubated for 10 mins measured after 90 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.62, HBA 8, HBD 3, PSA 123.32, QED 0.31
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIKey: WYAPNYOZBFUUIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 4.71, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: NWNQVFPSDTXSJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 119.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9711 nM (pChEMBL 5.010000228881836)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCQVQEZKVZPHFA-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP -0.9, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55490 from CB2 receptor (unknown origin) expressed in CHO-K1 cells by radioligand displacement analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-CAKRBILKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 361.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 716.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-SFFUCWETSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.41
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: MCMNYTOHUPZLOA-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.37, ALogP 3.82, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QNHOPWFOAWAAJS-HFZDXXHNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) measured by MAO-GloTM method
Measurement: IC50 = 3819.27 nM (pChEMBL 5.420000076293945)
Descriptors: MW 516.42, ALogP 5.88, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1ccc(CN3CCN(C)CC3)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BFTXUHWRGHJJHM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27