lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1
InChIKey: BDZFARBGYZRYRF-CIAFOILYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.35, ALogP 2.23, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3n2)c1
InChIKey: GZQJFAHHMMDZJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): Cc1sc(NC(=O)Cc2cccc(NS(C)(=O)=O)c2)nc1-c1c[nH]c2ncccc12
InChIKey: LEVKWDVMEOUOOQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: BRZJGUCWMYTOQH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 292.36, ALogP 3.21, HBA 5, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: WWTMTCJSIPXOAY-XFZXQQMTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Allosteric inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as reduction in 2-HG production incubated for 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 499.65, ALogP 3.87, HBA 6, HBD 3, PSA 111.99, QED 0.47
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1nnc2c(C(C)(C)C)nn(C[C@H]3CCCO3)c2n1
InChIKey: YJDDIPBLHYKZCF-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 493.53, ALogP 4.53, HBA 8, HBD 1, PSA 95.18, QED 0.54
Compound (SMILES): CCS(=O)(=O)C1CC2(CC(CNc3nc4cnc(-c5c(C)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1
InChIKey: IXSJJZKNIGODLJ-QBZNRNCCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.73, ALogP 4.21, HBA 10, HBD 1, PSA 132.62, QED 0.41
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LJJKRUVHJIMSSR-WFKBQLLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1395.64
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)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](CS)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: ZTMMOBYAAOFOJA-QGAUDRBESA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Binding affinity to NHERF1 PDZ1 domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2108.51
Compound (SMILES): CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: OESBGPUASHCWCC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SUDVIJKGHSMHQM-QLCVBSLISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.56, ALogP 7.48, HBA 6, HBD 1, PSA 73.07, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: CKALEPDZKGMRIQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.32, ALogP 2, HBA 6, HBD 1, PSA 93.95, QED 0.61
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)Cc2ccc(O)cc2)cc1
InChIKey: OBWDJOVGBLJGIX-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 642.76, ALogP 5.07, HBA 7, HBD 4, PSA 134.16, QED 0.13
Compound (SMILES): O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: JPVDFGYNLUBCSD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 313.71, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCCCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UBADCCWDOFZBPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.53, ALogP 6.23, HBA 3, HBD 1, PSA 62.17, QED 0.29
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: BTQZAKFCYCVYSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.94, ALogP 4.2, HBA 5, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: FONGNFKPHNUKIJ-DYNIUFMISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 820.95, ALogP 6.67, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-QZTJIDSGSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): CC(F)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: HRCOHCZDXKMMIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 600.64, ALogP 4.87, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1Cl
InChIKey: AVUSUAURDJVNBX-BZLMVBMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.93, ALogP 7.29, HBA 1, HBD 2, PSA 53.09, QED 0.25
Compound (SMILES): COc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: KBHPDJCNCCZDFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 579.66, ALogP 4.53, HBA 7, HBD 5, PSA 151.47, QED 0.17
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1957.23
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(C)=O
InChIKey: OTVNMEHTSLGKMY-AATRIKPKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 237.21, ALogP 1.87, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: ISYAQTILUUADAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 577.67, ALogP 6.08, HBA 7, HBD 4, PSA 127.51, QED 0.16
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: KHXPSTWVTQNXKC-WIZPFJGXSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1677.45
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCC(F)CC4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: BCUWSFGSHPDVGA-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 655.65, ALogP 5.39, HBA 8, HBD 1, PSA 106, QED 0.23
Compound (SMILES): Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1F
InChIKey: PTQWEFLWEHZGJQ-JLHYYAGUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 5.82, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIKey: BRDNIFQDWMRBEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 471.51, ALogP 4.3, HBA 7, HBD 0, PSA 86.27, QED 0.42
Compound (SMILES): Cc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: REYVPGARPINGLW-UAPYVXQJSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 448.57, ALogP 4.2, HBA 6, HBD 3, PSA 100.01, QED 0.56
Compound (SMILES): COC(=O)CCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: GICGUXZXGOXVAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 448.57, ALogP 4.28, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: FKDNUEBNRIFBDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 200.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): CN(CCC(=O)Nc1ccc2c(c1)sc(=O)n2C)Cc1ccccc1
InChIKey: RQIPACZSSLDZKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 41960 nM (pChEMBL 4.380000114440918)
Descriptors: MW 355.46, ALogP 3.06, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: SQYICQFLEQDQHO-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 216.05
Compound (SMILES): CCCC[C@@H](Nc1nc(N)nc2cccnc12)C(=O)NC
InChIKey: JGQIHZSGGNDLQG-SNVBAGLBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.36, ALogP 1.32, HBA 6, HBD 3, PSA 105.82, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
InChIKey: PLMHHBJXBHCBMU-ADLFWFRXSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: Inhibition of thrombin in rat plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.95, ALogP 4.22, HBA 7, HBD 2, PSA 97.06, QED 0.49
Compound (SMILES): Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
InChIKey: ZBQJXILHBDHMAS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of recombinant human N-terminal MET and His6-tagged UCHL1 (Gln2 to Ala223 residues) expressed in Escherichia coli assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccc(Nc3cnc4cc(C(F)(F)F)ccc4n3)cc2)CC1
InChIKey: KBKRVRFLAIDJIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 444.41, ALogP 4.33, HBA 5, HBD 2, PSA 95.42, QED 0.62
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(OC)CC3)nc12
InChIKey: AJALRWKUIRQDLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 7563 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.51, ALogP 2.78, HBA 7, HBD 1, PSA 76.16, QED 0.84
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: UIINVSMSRSFQES-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: KUSQDMOVNPUAGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 3491 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.28
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)NNC(=O)c1ccccc1
InChIKey: NHVRFKZMNQDRCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.53, ALogP 2.59, HBA 7, HBD 2, PSA 105.98, QED 0.25
Compound (SMILES): O=C(O)c1ccc2sc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc2c1
InChIKey: HLQBHOCJKWWLRM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 576.48, ALogP 7.36, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): COc1ccc(-n2cnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: MSKNRILHKYZYNB-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.39, ALogP 2.12, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: QTRDWBVLHZGUCW-WTMYFBLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 834.98, ALogP 6.98, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CCCN2)cc1
InChIKey: IYBDUPBYROYNSB-ICXZBYPLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.64, ALogP 4.33, HBA 4, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2ccc(O)cc2/1
InChIKey: HAMJUOWMJKLAIE-XVQBVDMMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human N-terminal His-tagged Aurora A expressed in Sf21 cells using peptide substrate by TR-FRET assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.35, ALogP 1.77, HBA 8, HBD 4, PSA 152.11, QED 0.21
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(-c4cc(C)no4)nc23)ccn1
InChIKey: NQWLWLRZBQNAJL-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.34, ALogP 2.77, HBA 8, HBD 0, PSA 87.57, QED 0.57
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cccnc12
InChIKey: MJSSXOWVNOPLFT-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 577.68, ALogP 2.34, HBA 7, HBD 4, PSA 147.75, QED 0.22
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C(C)C)Cc3cc(Cl)ccc32)CC1
InChIKey: IYOLTHBDMGBDJW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 439.99, ALogP 4.08, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-QYYSHDEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIKey: QLZBJJROQIBXRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: TR-FRET Assay: All data was collected using a standard TR-FRET screening assay: LanthaScreen Tracer 199 at 50 nM, Eu-anti-His Antibody at 2 nM, 5 nM RIPK2 enzyme, and 1× Kinase Reaction Buffer. There was a 1 hour incubation prior to read. TR-FRET signal of the interaction (340Ex/665Em/615Em) was read at room temperature with standard setting. Background was subtracted of wells containing no enzyme. Percent inhibition was based on uninhibited controls log (inhibitor) vs. response. Variable slope equation was used with no constraints: Log Y=Bottom+(Top−Bottom)/(1+10{circumflex over ( )}((Log IC50−X)*Hill Slope)).Analytical Instrumentation:NMR: Bruker UltraShield-300 or Bruker Ascend-400 spectrometers.LCMS: Shimadzu LCMS-2020 or Agilent technologies 1260 Infinity-6120 Quadrupole LC/MS.Purification:TLC plates: Thin-layer chromatography with E. Merck silica gel 60 F254 pre-coated plates (0.25 mm).Flash chromatography: Agela Technologies CHEETAH-MP200 CH16200 2T-A0099 or Biotage Isolera ISO-PSV ISPS 1832112.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.56, ALogP 5.99, HBA 6, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: WVJLADMGJAZTAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CN[C@]1(C(=O)OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BWAJOEQBPYCWCG-KEFSCGHKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.52, ALogP 3.88, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)CCl)nc2)c1Cl
InChIKey: NYHIQYJMJPLYCG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 5.61, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC[C@H](N(C)C)C2)n1
InChIKey: CORINSIPRISQBV-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.5, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: SQGNZRHAKXSLOB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to His-tagged human CFTR-F508del mutant by surface plasmon resonance assay
Measurement: Kd = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 544.63, ALogP 7.11, HBA 6, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)c1ccc([C@H]2C[C@@H]2NCC2CCN(CCCc3ccc(C(=O)NO)cc3)CC2)cc1
InChIKey: GWSJKJBRTAYFIO-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.71, ALogP 2.89, HBA 6, HBD 4, PSA 96.94, QED 0.24
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2O[C@H]2CCNC2)c(Cl)c1Cl.Cl
InChIKey: YKPBKNUELHGKCC-MERQFXBCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.3, ALogP 2.44, HBA 5, HBD 5, PSA 132.55, QED 0.44
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(OCc4ccccc4)cc(C(C)C)nc23)c1Cl
InChIKey: AJTCIXWDCVQABY-SANMLTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 642.61, ALogP 6.72, HBA 6, HBD 1, PSA 97.83, QED 0.21
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)cc2)c(F)c1
InChIKey: JDZYRVFPDFZSMG-GUYCJALGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 375.38, ALogP 2.69, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: POTTVLREWUNNRO-UGZRAAABSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.52, ALogP 3.99, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: PWXVYOPWVMIAGY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: RSYNVWOXMCQPCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 564.55, ALogP 4.91, HBA 9, HBD 2, PSA 131.75, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: VLSJPMBLQKBHAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 536.62, ALogP 2.91, HBA 12, HBD 1, PSA 154.74, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@@]1(O)CF
InChIKey: LJODAYYMQPHCRE-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 469.49, ALogP 3.09, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): N[C@@H]1CCCN(c2cc(NCc3ccc(O)cc3)n3nccc3n2)C1
InChIKey: OTVOXJUZKRMGNY-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.42, ALogP 1.97, HBA 7, HBD 3, PSA 91.71, QED 0.67
Compound (SMILES): Cc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: KAVGFUSYIFGSSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 8745 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.42, ALogP 3.36, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccccc2F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VJIIZXQWXQDHRX-VDHHLKGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): CCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: DWWHPHBWOURHEZ-CYBMUJFWSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.33, ALogP 1.57, HBA 6, HBD 3, PSA 96.95, QED 0.76
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: KHOIMHSJSGHDFJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.49, ALogP 4.14, HBA 6, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
InChIKey: GDDYLBPIGVZFSF-UKMVIOKASA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 892.12, ALogP 3.69, HBA 13, HBD 1, PSA 167.32, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: RYQHPXZOWBIYRL-PBYQXAPXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 710.59, ALogP 9.75, HBA 3, HBD 2, PSA 78.87, QED 0.19
Compound (SMILES): CCCOc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: RZDIFGAERNRCIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.35
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: CDCZQKBHCZISKJ-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): NC(=O)c1ccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)cc1
InChIKey: UVZKZQMLVLPKPU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): CCN(C)c1cc(-c2ccccc2O)nc2nccn12
InChIKey: SYAAVLGXDXOBNI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.32, ALogP 2.56, HBA 5, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1cc2ccccc2[nH]1
InChIKey: YKLPAQKEBCUFDJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.35, ALogP 2.38, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZUURNUDMSWVVCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST-tagged FGFR1 (398 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: XNPATMUAJOWLGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 8568.1 nM (pChEMBL 5.070000171661377)
Descriptors: MW 771.78, ALogP 5.55, HBA 13, HBD 1, PSA 181.39, QED 0.09
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1(C)CC1
InChIKey: LUSWSESLUVPREY-JTQLQIEISA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 450.96, ALogP 4.07, HBA 6, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): O=[N+]([O-])CC(c1ccco1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RYOZXDJCTOEOFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccncc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIKey: LSFWYDSWGFYERW-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.93, ALogP 4.34, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CC2CC1CN2c1ccc(F)cn1
InChIKey: BRHXEKVFWCPGKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.46, ALogP 3.58, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIKey: SEOGCGKYAARMFU-VOTSOKGWSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 251.24, ALogP 2.26, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): Cc1ncc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: HSOKGKOBMWNING-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 633.75, ALogP 5.19, HBA 9, HBD 2, PSA 141.06, QED 0.22
Compound (SMILES): OCc1nccn1CCCc1ccc(Cl)cc1
InChIKey: XBCFOXHJPICBPC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 250.73, ALogP 2.66, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)CC1
InChIKey: DGJWTXBZPXDBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: GABSFUATYGLJFI-RKIHMSOOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1000.28
Compound (SMILES): NC(=O)[C@@H]1CCN1Cc1ccc(OCc2cccc(F)c2)cc1Cl
InChIKey: DFUBOQDNHBKKIP-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.81, ALogP 3.12, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CC(C)[C@@H](/C=C1\OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LJHNDLRPPVVCJF-IWEBCOIVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.41, ALogP 4.22, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: VFOYHTTUBRLXQE-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.52, ALogP 2.97, HBA 10, HBD 0, PSA 137.9, QED 0.15
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)CC1
InChIKey: RMWPGILRALSFPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.49, ALogP 3.01, HBA 5, HBD 3, PSA 82.28, QED 0.6
Compound (SMILES): Cc1cc2nc(NC(C)C)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: RWZKAEHGFIQDFV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 412.49, ALogP 3.75, HBA 6, HBD 1, PSA 57.18, QED 0.69