lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChIKey: DPFILQZMXPDPFY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1090.97
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nn2cccc12
InChIKey: JIODAXFGYPOPMQ-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.39, ALogP 3.09, HBA 6, HBD 2, PSA 62.45, QED 0.67
Compound (SMILES): Cn1nc2c(N3CCOCC3)nncc2c1-c1ccccc1
InChIKey: ROVPKGPGDAYFPG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 295.35, ALogP 1.87, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RAMQMFWRACZIIV-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1181.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCC(=O)c2ccccc2)cc1
InChIKey: UJYDTXFJFARKQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 332.43, ALogP 1.74, HBA 4, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc3ccccc3c2)c1
InChIKey: PRNZLOBIWWOPMA-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CCc1ccc(CC(=O)O)cc1OCCC1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: CSDWIBHREUDPME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.01, ALogP 5.82, HBA 5, HBD 1, PSA 62.66, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: XHPNKAPWXFVQKQ-AEEVCGNZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 ( Ile34 to Cys660 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 729.18, ALogP 0.65, HBA 8, HBD 7, PSA 242.96, QED 0.11
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: UGTZNUVSKVRYCJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 450.48, ALogP 4.75, HBA 8, HBD 1, PSA 120.39, QED 0.23
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(C(=O)NC4CC4)ccn3)ccc21
InChIKey: ZJSYBNVFNSNIMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.67, ALogP 4.7, HBA 7, HBD 1, PSA 93.9, QED 0.33
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4F)cc3c21
InChIKey: XFJCLEGONBCXID-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 480.54, ALogP 3.02, HBA 7, HBD 2, PSA 93.42, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C
InChIKey: MPDPCSZJIQTMDD-IEOZYHAZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.62, ALogP 0.42, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SSRKMRKOAIRANV-MNCIPDHPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.44, ALogP 6.19, HBA 3, HBD 1, PSA 38.05, QED 0.28
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(C)(C)C)nc3)C[C@H]2C)n1
InChIKey: JSLHIASGSJBGLL-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 522.6, ALogP 3.86, HBA 9, HBD 0, PSA 92.93, QED 0.51
Compound (SMILES): CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: PDLKGOROWUPNJC-BTJCDENPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human Androgen receptor expressed in human MDA-MB-453 cells cotransfected with MMTV-Luc assessed as transactivation modulation of AR measured by luciferase reporter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.52, ALogP 3.77, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCc4ccncc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: RCFHHUFGFWHXSJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: RCXGYDPPYKVDAP-BOGCYVOXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCC4)nc23)cc1Cl
InChIKey: VLFOIGWFHOKUEU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.42, ALogP 8.38, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RZWKIWSVEPQMPP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.44, ALogP 1.46, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1nc(-c2cnc(NC3CC3)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ZJIRIQBCHHNGDO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 429.48, ALogP 3.31, HBA 9, HBD 1, PSA 99.75, QED 0.5
Compound (SMILES): CC[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: PKKGUQHKALIMOX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.55, ALogP 2.54, HBA 8, HBD 3, PSA 151.79, QED 0.41
Compound (SMILES): CCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HLWOSHGABMZUHP-CDIXZCHFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 820.99, ALogP 4.22, HBA 6, HBD 4, PSA 157.02, QED 0.16
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n2cc(-c3ccccc3)nc2c2ccccc21
InChIKey: INPAQILXZCAOTK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro54864 from TSPO receptor in rat heart microsomes incubated for 45 mins by scintillation method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.5, ALogP 3.96, HBA 5, HBD 0, PSA 59.61, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2cccc3ccccc23)[C@H]1OC(=O)c1cccc2ccccc12
InChIKey: PSBROSWEMLTASJ-BQOYKFDPSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 815.52, ALogP 4.41, HBA 16, HBD 5, PSA 291.27, QED 0.08
Compound (SMILES): O=C1N(CCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: SHOSTGAKQJDIJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.61, ALogP 4.51, HBA 4, HBD 4, PSA 112.66, QED 0.25
Compound (SMILES): Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: GQNWRWISEOKRCC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 586.66, ALogP 5.41, HBA 8, HBD 2, PSA 114.1, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cc(Cl)cc(Cl)c3)n2)ccc1O
InChIKey: RPVPSYKTHKIHEW-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 509.39, ALogP 6.95, HBA 6, HBD 2, PSA 76.74, QED 0.28
Compound (SMILES): Nc1nnc2c([nH]c3ccccc32)c1-c1ccccc1
InChIKey: DHDZFJQQXROKLC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARCA2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.3, ALogP 3.36, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Nc1cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIKey: KNGWJZXEDNHKQS-AATRIKPKSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) demethylation activity
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.31, ALogP 4.19, HBA 8, HBD 5, PSA 175.59, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FPHZWTIGUNTHAS-RWCCSHLZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 986.16, ALogP 0.63, HBA 12, HBD 8, PSA 335.9, QED 0.05
Compound (SMILES): Cc1nc2cc(NC(=O)CCOCCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: MATDHSREQSFFRV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 875.86, ALogP 1.64, HBA 15, HBD 5, PSA 255.05, QED 0.03
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C(C)C)CC3)nc12
InChIKey: VBLIZEIXBKDACF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 346.5, ALogP 2.96, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1cc2ccccc2cc1O
InChIKey: WJILKOOXLPILKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 18623 nM (pChEMBL 4.730000019073486)
Descriptors: MW 353.55, ALogP 6.51, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2ccccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: VMGIBKXRQBDEKY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 437.51, ALogP 3.32, HBA 6, HBD 1, PSA 82.94, QED 0.47
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(=O)(=O)C(C)(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: WQZOSYSGHHHNNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 651.73, ALogP 7.24, HBA 8, HBD 1, PSA 107.97, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: CDKJSYMMXXELTE-XMLDZNDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 359.38, ALogP 3.49, HBA 4, HBD 0, PSA 67.59, QED 0.36
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XIRFUJAKIMLEFY-JSGCOSHPSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 1.243 nM (pChEMBL 8.90999984741211)
Descriptors: MW 551.44, ALogP 2.49, HBA 8, HBD 1, PSA 109.88, QED 0.41
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)C2
InChIKey: QIWYHOUATIAHQN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in ERK phosphorylation incubated for 2 to 4 hrs by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.01, ALogP 5.27, HBA 8, HBD 1, PSA 79.54, QED 0.35
Compound (SMILES): CC1(C)c2ccc3c(c2CC[C@@H]1O)C(=O)C(=O)c1c(CO)coc1-3
InChIKey: JACUFUQZLAOSFL-ZDUSSCGKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 326.35, ALogP 2.4, HBA 5, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(F)cc4[nH]3)n(Cc3ccccc3)c12
InChIKey: HLFAVWDNJHBPGF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.44, ALogP 2.88, HBA 6, HBD 2, PSA 101.36, QED 0.45
Compound (SMILES): CC(C1CCC1)N1C[C@H](O)C[C@]12CCN(C1CCCCC1)C2=O
InChIKey: ZADRWDRZZMSJGR-VNTLTUIWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 320.48, ALogP 2.55, HBA 3, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(C(=O)NO)cc1F
InChIKey: RDKOJWPLMOJKIU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.5, ALogP 3.04, HBA 5, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)ccc(O)c3CN3C(=O)c4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HPMLKUVOVSVMID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M/C797S mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 636.67, ALogP 5.71, HBA 8, HBD 4, PSA 157.38, QED 0.12
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: XXJFPDYHNSBYGX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.53, ALogP 1.84, HBA 4, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCN(C)CC4)c(O)c3)ccc21
InChIKey: OAPLCUCLMSBGCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Human AChE by Ellman's method
Measurement: IC50 = 23760 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.54, ALogP 4.12, HBA 6, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: TZCPALNCOZRZIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.44, ALogP 1.68, HBA 5, HBD 2, PSA 90.65, QED 0.71
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: JJFYUQKAJYRNHL-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 169.14 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.41, ALogP 3.21, HBA 9, HBD 3, PSA 126.72, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(C)C)cc3)=[O+][B-](F)(F)O2)cn1
InChIKey: GPWDRYDBOAMQSO-AOEKMSOUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) monomer
Measurement: Kd = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.32
Compound (SMILES): CC(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2C)cn1
InChIKey: MAXZDUQMLSMNEE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Bax BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.42, ALogP 6.04, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: PLOZQTWKPBKWFP-DAHHNKMNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 3825.3
Compound (SMILES): CC1(C)CCc2c(C(C(=O)Nc3nccs3)N3Cc4c(cc(C#Cc5ccc(CN6CCC(CO)CC6)cc5)cc4C(F)F)C3=O)ncn21
InChIKey: XAARYUGOCWIQON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 684.81, ALogP 5.9, HBA 8, HBD 2, PSA 103.59, QED 0.22
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cccc(c1)N3
InChIKey: JPUFKFLLCQBKCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 33860 nM (pChEMBL 4.46999979019165)
Descriptors: MW 353.38, ALogP 3.17, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): CN1CCCC1c1cc2ccc(O)cc2o1
InChIKey: STOHKMQGYFFHMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): C[C@H](c1c(Cl)ccc(C2CC2)c1Cl)n1cnc2cnc(-c3ccccc3[C@@H](C)C(=O)O)cc21
InChIKey: JPJWHCNGSBCZMI-HUUCEWRRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of GLP-1(7-36) induced cAMP accumulation
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 480.4, ALogP 7.08, HBA 4, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: WKADYGVZEMHTGP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: BESZCCPLVFYBMF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.61, ALogP 3.7, HBA 8, HBD 2, PSA 74.78, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(F)cc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: UEKBQUFQHLUAIJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.16, ALogP 5, HBA 4, HBD 2, PSA 83.85, QED 0.34
Compound (SMILES): COC[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: TZXAENYIJDOHQI-HNAYVOBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1'-hydroxy midazolam formation using midazolam as substrate preincubated for 20 mins in presence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.43, ALogP 5.15, HBA 4, HBD 2, PSA 54.38, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2ccco2)cc1
InChIKey: VTKSMYDOQHZUPK-CNUXCAPHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 668.8, ALogP 3.22, HBA 7, HBD 5, PSA 182.43, QED 0.11
Compound (SMILES): CSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: FAEYQDREFVLABR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.29, ALogP 2.81, HBA 6, HBD 0, PSA 81.81, QED 0.23
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: BVYFDLRIZSAOFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 234.73, ALogP 3.42, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(C)C)CC4)cc3n2)c(OC)c1
InChIKey: UIQKQMIPZIGLSU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.49, ALogP 3.55, HBA 6, HBD 0, PSA 42.24, QED 0.68
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCC(NC(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: ZGAWRDQWSJYLKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.44, ALogP 2.54, HBA 5, HBD 2, PSA 88.39, QED 0.85
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: XAMPSDSVTSVDNL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.66, ALogP 5.1, HBA 8, HBD 1, PSA 103.18, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: IRWZDPODCYWMBR-XUVXKRRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured for 60 mins by Lance Ultra cAMP assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.56, ALogP 5.7, HBA 4, HBD 2, PSA 73.48, QED 0.6
Compound (SMILES): O=c1c2c(ccc3nc(-c4cnccn4)sc32)ncn1Cc1ccccc1
InChIKey: JVSMTZKTACZBPA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-fused recombinant human CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.43, ALogP 3.51, HBA 7, HBD 0, PSA 73.56, QED 0.49
Compound (SMILES): Fc1ccc2c(c1)CCN2c1ncnc2cc[nH]c12
InChIKey: KVGHGVHKZQAQLD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.27, ALogP 2.79, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)c(C)n1
InChIKey: OBRKVPBKOLUWIL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 361.53, ALogP 5.75, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: PBNGQRXTZDHLAJ-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.3, ALogP 2.92, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: JBBDRQBAZICRDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.35, ALogP 3.55, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: QHXOKFICRLZQNX-JXMROGBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) measured by fluorometry assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 2, PSA 98.48, QED 0.4
Compound (SMILES): Fc1ccc([SeH])cc1
InChIKey: VVMNEWGUEIWVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 175.06
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CC1)C(=O)N2c1ccc(F)cc1
InChIKey: JTPJYSHKGSUFOC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.38, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1
InChIKey: JVDOKIFUQMRXTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.38, ALogP 3.64, HBA 2, HBD 3, PSA 48.05, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(O)c2C(=O)O)cc1
InChIKey: VRHRZVBXMNDQKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to recombinant human N-terminal MBP tagged/C-terminal His-tagged human PLK3-PBD (335 to 646 residue) expressed in Escherichia coli expression system using GPLATS[pT]PKNG as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.46, ALogP 5.25, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: MSIHJQCVCQZLHG-GIOGHQJGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1280.28
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1C(F)(F)F
InChIKey: BVXWKUHLWPQAJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.32, ALogP 4.13, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2
InChIKey: XRAHIDZAOGSWBC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.44, ALogP 2.6, HBA 8, HBD 2, PSA 84.43, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1F)B(O)O
InChIKey: JBYSVYLKZYAPFV-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 418.25
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: BVCGKDIOBRLBMW-NQWWTRHBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 1383.44
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: DUAIEVYTIKHMGW-IBGZPJMESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCCO)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: QJRIAIJRBLHUCI-SYBRLPANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 774.78, ALogP 5.49, HBA 10, HBD 2, PSA 124.9, QED 0.22
Compound (SMILES): O=C(/C=C/C1CCN(Cc2ccccc2)CC1)NO
InChIKey: VNGOZVZZWPXUPI-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 1.96, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): O=C1N[C@](c2cccc(Nc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KNJPZDROPSTADZ-MGBGTMOVSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 646.09, ALogP 8.36, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): Cc1noc(C)c1C1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: HJURHLPKVXLRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 301.78, ALogP 3.66, HBA 3, HBD 2, PSA 53.85, QED 0.72
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3ccccc3C)c2cc1OC
InChIKey: UDYNQLMIBCGYNX-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 4.13, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(OC)c1
InChIKey: KEBAZZYKHKZMOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.55, ALogP 4.86, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CCn2nncc2C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: KWRYJXBJGNFEIZ-SLJYAKFTSA-N
Target: Ribosomal RNA small subunit methyltransferase A (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9I5U5
Assay: Binding affinity towards Pseudomonas aeruginosa RsmA measured by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: XLCLPDOIXMCVHZ-ISWKXVRNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: DZEKKHIAWIWITI-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.9, ALogP 3.31, HBA 4, HBD 2, PSA 64.93, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCOCCF)c1=O
InChIKey: GZWFNNCZCICPFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.49, ALogP 3.08, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): Cn1ccnc1[S+]([O-])C[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: XCIXAWJJPYQLKO-QQDCSIODSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.52, ALogP 1.51, HBA 6, HBD 0, PSA 87.49, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(Cl)ccc12
InChIKey: BNJLNJOURBJUPK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.96, ALogP 3.08, HBA 10, HBD 3, PSA 165.6, QED 0.39