lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)nn23)cc1
InChIKey: SNAWZNJOLTXYTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.56, ALogP 5.56, HBA 4, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): N#Cc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C#N)c3n2)c1
InChIKey: DFYUAYQCZPRUBS-JKSUJKDBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NTRK1 in human KM12 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 350.33, ALogP 2.9, HBA 6, HBD 0, PSA 81.01, QED 0.71
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: CTDCQQXDSZWWIE-KKSFZXQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.52, ALogP 3.12, HBA 5, HBD 3, PSA 96.27, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RAJUTZRXBLKGIB-JYFAEEROSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 829.04, ALogP 1.97, HBA 9, HBD 8, PSA 230.95, QED 0.12
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C(=O)NCCCCN
InChIKey: UKERGKMDPFSQSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 498.68, ALogP 1.76, HBA 9, HBD 3, PSA 111.88, QED 0.45
Compound (SMILES): N#C/C(C(=O)N1CCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: MYAXHWUBZTXYHR-FLIBITNWSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by reaction kinetic model based assay relative to control
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.25, ALogP 1.03, HBA 7, HBD 3, PSA 147.93, QED 0.19
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: GLEPHKNYEJWVQV-ISIPFDSVSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 641.8, ALogP 2.31, HBA 8, HBD 4, PSA 205.45, QED 0.11
Compound (SMILES): O/N=c1\cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: PXUQTXLDECAMOU-HEHNFIMWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.76, ALogP 5.2, HBA 3, HBD 1, PSA 45.73, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: NYZZVISKNPNJAD-JFGZAKSSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 502.57, ALogP 4.98, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): O=C1NC(c2ccsc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: WFOJPKOJXMWJDQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.94, ALogP 5.12, HBA 5, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVGWFOCDEJJLPJ-VMYQRNJMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 773.89, ALogP 2.36, HBA 9, HBD 7, PSA 211.08, QED 0.11
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(Cl)c4)s3)nc2c1
InChIKey: FRLSQVCECUJDAT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): Nc1ncc(COc2cc(/C=c3\sc4nccn4c3=O)c(Br)cc2O)cn1
InChIKey: QJHWHQBFAVZJSK-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.29, ALogP 1.72, HBA 9, HBD 2, PSA 115.63, QED 0.49
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: OQJGZGAYSCWFCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.46, ALogP 5.6, HBA 6, HBD 0, PSA 56.74, QED 0.37
Compound (SMILES): Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIKey: ABYIXDBMGLFCSO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at Kv7.2/3 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.35, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN
InChIKey: KFWWDEAEUAATKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.66, ALogP 1.2, HBA 8, HBD 4, PSA 115.07, QED 0.21
Compound (SMILES): O=C(CN1C(=O)NC2(C1=O)c1ccccc1-c1ccccc12)Nc1ccc(Cl)cc1Cl
InChIKey: BCXVSGVMUFTGQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using sodium dl-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.3, ALogP 4.41, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2F)C1
InChIKey: XSXTXDWCAMVUOX-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.39, ALogP 2.66, HBA 6, HBD 2, PSA 93.94, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: RSILCFCJUZAUFB-FPWLWVLVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1657.92
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cncnc1N
InChIKey: VFIAODXYVWYJJZ-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 469.29, ALogP 3.47, HBA 8, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): Nc1nc(N/N=C/c2ccc(-n3ccnc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BTNQYRLWFZFSNM-SNIPAVBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 451.45, ALogP -0.35, HBA 13, HBD 5, PSA 181.75, QED 0.19
Compound (SMILES): CNC(=O)O[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: IFDKQQVTCZCWIE-GSBZAIBZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 511.67, ALogP 4.69, HBA 6, HBD 1, PSA 92.39, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(OC)cccc1C(=O)O)c(=O)n2C
InChIKey: FQDSQWFDYUAIKG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.53, ALogP 0.6, HBA 10, HBD 2, PSA 137.61, QED 0.49
Compound (SMILES): CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: RJZUVQHBSXINFT-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.99, ALogP 5.32, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: YFVHXPJXPIIXGA-LBPRGKRZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.4, ALogP 1.84, HBA 7, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): COc1ccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)cc1
InChIKey: ZWVDZTWGUSUJQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.35, ALogP 1.48, HBA 6, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: VOSAIVRHKRLIFT-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XQSWNESGOFOJLG-HJJAOGADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 871.96, ALogP -1.71, HBA 10, HBD 14, PSA 361.72, QED 0.03
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: JOBYYAUGFMYSBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.25, ALogP 4.12, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3F)ccc2F)no1
InChIKey: FDCCPRNWKIWHPL-QFIPXVFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 591.64, ALogP 2.43, HBA 7, HBD 4, PSA 159.5, QED 0.25
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: VOXGJQUFKHXLIS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.43, ALogP 2.01, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): CNCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
InChIKey: WFZXKJNCDQJJDD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 307.36, ALogP 1.56, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)Oc2cccc(C#N)c2)CC1
InChIKey: HJNCXYBSTVKJIB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 273.34, ALogP 2.08, HBA 4, HBD 0, PSA 56.57, QED 0.83
Compound (SMILES): CC(=O)c1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: MCQKMUFMBFCPCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.46, ALogP 3.93, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): COC1O[C@]2(CC[C@H](NCc3ccccc3)CC2)c2ccccc21
InChIKey: NCCWUSOQZYQVLQ-WQUIYQLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.44, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JQYMIYBUMXAHTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.84, ALogP 1.79, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc(C)cc(=O)n12
InChIKey: PZFPBGHOUPYAQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.38, ALogP 0.01, HBA 9, HBD 1, PSA 138.65, QED 0.63
Compound (SMILES): CN1C(=O)CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIKey: KZVCOYJMMQJKSI-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.88, ALogP 2.17, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(NS(C)(=O)=O)ccc2n1C/C(F)=C/CN.Cl
InChIKey: BZXVUKYQWCJPEG-HVHKRRFMSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.61, ALogP 3.05, HBA 6, HBD 2, PSA 114.5, QED 0.5
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: KYVDUUQXMILUHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.65, ALogP 3.51, HBA 8, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1
InChIKey: OQDBRNRNKHKMSL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35739
Assay: Inhibition of TrkA in rat PC12 cells assessed as reduction in beta-NGF-induced neurite outgrowth preincubated for 30 mins followed by beta-NGF stimulation incubated for 7 days by live cell imaging analysis
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccc(I)cc1F
InChIKey: XDPWEJAZWBXFLC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.21, ALogP 7.51, HBA 2, HBD 1, PSA 38.33, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: ZVJIYGXYCVEXOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 589.78, ALogP 7.44, HBA 6, HBD 1, PSA 72.28, QED 0.15
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)c(Cl)c1O)C3(C)C
InChIKey: QRMNXGRIXZCTSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 541.38, ALogP 6.53, HBA 7, HBD 5, PSA 127.45, QED 0.2
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: UANZODATMICVSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.61, ALogP 5.73, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F
InChIKey: YKEFSNXNJDNJQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 483.45, ALogP 4.24, HBA 7, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: HHUULFVCGJTIAZ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.02, ALogP 4.79, HBA 7, HBD 1, PSA 91.56, QED 0.37
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)O)c(=O)n2C
InChIKey: DXIAUWBLSFERRI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.94, ALogP 1.25, HBA 9, HBD 2, PSA 128.38, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: AOYMGAOYZZQSSW-ZXYZSCNASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 5669 nM (pChEMBL 5.25)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.04
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(CCOc4cccnc4)CC3)[nH]c2c1
InChIKey: FTZUWJCGDUCPLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S
InChIKey: KILLKGATCRYNTO-JQMUVPKFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1683.98
Compound (SMILES): Cc1nn(CCCCCC#N)nc1-c1ncnc2[nH]ccc12
InChIKey: WOKPNCSSKYPJSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 295.35, ALogP 2.61, HBA 6, HBD 1, PSA 96.07, QED 0.71
Compound (SMILES): CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GQEQFIWWXCJNPT-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VAPDPQSECMWOFE-JGWBTNRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1637.87
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIKey: OLHWJJLEETZZDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.63, ALogP 3.9, HBA 6, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: BLPOJDVRPDPMDP-CHHVJCJISA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 3, PSA 94.94, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: USOUCAKARMOVTN-JSRVRBLWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1057.22
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: ZZBVZOGPOHYKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.82, ALogP -0.05, HBA 5, HBD 3, PSA 135.59, QED 0.39
Compound (SMILES): CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: ZQLFQCLIZZQIPD-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human hepatic lipase expressed in African green monkey COS7 cells using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.53, ALogP 1.98, HBA 7, HBD 2, PSA 118.12, QED 0.52
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIKey: IQXCKRKEZCTTQG-WUXMJOGZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 1758 nM (pChEMBL 5.75)
Descriptors: MW 349.76, ALogP 3.65, HBA 6, HBD 2, PSA 109.23, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2
InChIKey: UWLUJQRTGIKLMD-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 715.69, ALogP 3.93, HBA 10, HBD 4, PSA 203.17, QED 0.05
Compound (SMILES): CN1CC[C@H]2c3ccccc3N(c3ccccc3)C[C@]21C
InChIKey: GFOKIOIABHCPTK-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.4, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c(F)c1
InChIKey: SDAPKLQQYZLFGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PCEMVTGQRJJGLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.64, ALogP 5.4, HBA 6, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(OCC2(C)CC2)c(Cl)c1
InChIKey: BQKXHBXBKVZFPO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.9, ALogP 3.42, HBA 6, HBD 1, PSA 94.59, QED 0.71
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1
InChIKey: RJGMJJPMEWXEFZ-KXLPFTAXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1310.34
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCC1
InChIKey: NCNDLXYPRYBKTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: FDCGMHNDKFONHP-URAPOTCSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2402.83
Compound (SMILES): Nc1nc(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc(-c2ccc(Cl)cc2)n1
InChIKey: PUWMLEPKSKBESX-OQEHDIDLSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Displacement of (3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside) fluorescent probe from human galectin-7 by competitive fluorescence polarization assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 558.87, ALogP 3.8, HBA 9, HBD 4, PSA 130.95, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)c12
InChIKey: XUPMIRUCAJZIKE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: BNEZBKZCEJRZKN-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.63, ALogP 4.96, HBA 6, HBD 2, PSA 117.95, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: NJJCFZXPOYOFGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 15360 nM (pChEMBL 4.809999942779541)
Descriptors: MW 418.48, ALogP 3.93, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: FEOHBJSOSGSWDK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.48, ALogP 2.99, HBA 6, HBD 1, PSA 73.46, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1
InChIKey: GVHNVNPBKISOIO-JOCQHMNTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.43, ALogP 2.66, HBA 7, HBD 3, PSA 105.06, QED 0.65
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cnc(NCCO)nc1
InChIKey: WVQZGOAZKOKEDV-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.39, ALogP 4.21, HBA 9, HBD 3, PSA 117.46, QED 0.4
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(N)=O)n1
InChIKey: LIUCOMBTIJNNMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 369.39, ALogP -0.78, HBA 9, HBD 3, PSA 135.47, QED 0.55
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKJBIUVQSDEXSB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC2CC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YIFOVNSRCOGRFA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 540.13, ALogP 6.25, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCCCC3)c(Cc3ccccc3)c1COC2
InChIKey: MMTWLQZHWOBGFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 403.55, ALogP 5.19, HBA 5, HBD 0, PSA 39.94, QED 0.55
Compound (SMILES): O=C(N[C@H](CCN1CCCC1)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: RHLKDYGYAZQPER-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.51, ALogP 4.71, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: SFSIKRRZGSHFGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to partial length human EGFR L858R/T790M double mutant expressed in mammalian system by KINOMEscan assay
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.61, ALogP 3.06, HBA 11, HBD 2, PSA 121.92, QED 0.29
Compound (SMILES): Cc1ccc2oc(=O)c3c(O)cc(=O)oc3c2c1
InChIKey: UBVWHSRQCSXRHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: LXCDCUPZXBOFJW-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 2.01, HBA 6, HBD 4, PSA 145.13, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(C)C(=O)C21
InChIKey: KOZKGCYTRIIXBI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.34, ALogP 2.42, HBA 6, HBD 0, PSA 85.27, QED 0.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)Cc1ccc(O)c(O)c1
InChIKey: RHQUUSAPEMUYFD-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.38, ALogP 1.68, HBA 6, HBD 4, PSA 91.18, QED 0.41
Compound (SMILES): N#CN1CC[C@@H](CC(=O)Nc2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: DSBRXBQUNFFWBD-NSHDSACASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): NCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: YFWGJHUYEFTBBE-YOGXEWEVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.73, ALogP 2.64, HBA 10, HBD 3, PSA 128.12, QED 0.37
Compound (SMILES): O=C1C(CO)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QGQRUYNHBMRUGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.49, ALogP 2.49, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NS3(=O)=O)cc1
InChIKey: NNTXWCHTWJCUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BNVGYGOBIHDVET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.43, ALogP 3.17, HBA 6, HBD 2, PSA 100.94, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: AHFOPBCHPBMFCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 499.48, ALogP 5.76, HBA 6, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CCc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n(C)n1
InChIKey: LIAGSFXTTLQZID-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.92, ALogP 3.72, HBA 8, HBD 2, PSA 97.86, QED 0.43