lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)N1CC(Oc2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: PFTMLHQTEZRXGH-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 300.36, ALogP 1.36, HBA 4, HBD 0, PSA 59.81, QED 0.79
Compound (SMILES): COc1cccc(COc2ccc(CN(C=O)C(C(=O)NC(C)(C)C)c3c(C(=O)O)[nH]c4cc(Cl)ccc34)cc2)c1
InChIKey: PNXNUCBDUGINPJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 578.07, ALogP 5.72, HBA 5, HBD 3, PSA 120.96, QED 0.2
Compound (SMILES): CC(C)(C#N)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: ZSIFZCVWFFEAEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.33, ALogP 2.8, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccc(C(F)(F)F)cc3)cc2)cs1
InChIKey: PNRGLOBLBBSBCU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 334.37, ALogP 5, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: XVUSKFDOHLXNEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 552.42, ALogP 5.66, HBA 5, HBD 2, PSA 109.54, QED 0.22
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@@H](Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MRLAVLAOAGOTIA-SGNKCFNYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.42, ALogP 4.79, HBA 4, HBD 2, PSA 74.94, QED 0.64
Compound (SMILES): O=C(O)C1CC(Nc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: CKRWYSDUSZQBFQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.87, ALogP 4.62, HBA 5, HBD 3, PSA 103.79, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1
InChIKey: OWDDNHIUYZNNIU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.48, ALogP 5.67, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1-n1ccnn1
InChIKey: HJTCGEJUXYJQMD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.27, ALogP 0.72, HBA 7, HBD 2, PSA 122.99, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(N3CCCC3)nc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: VXJFFRIGJUBAER-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.67, ALogP 5.11, HBA 6, HBD 1, PSA 84.3, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: BXJMHOXNWCYWGK-FBJYXAMNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2755.21
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1C[C@@H](C[C@H]1O)C2
InChIKey: IYLHBITVRJLWLH-MKPLZMMCSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): NCc1cc(=O)c2cc(Oc3ccccc3)ccc2[nH]1
InChIKey: UGXKKLWBMAUZLL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 266.3, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIKey: RWMVPGSSTVBOHU-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.36, ALogP 6.73, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: KLLYHVCRQSSYBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 465.79, ALogP 4.96, HBA 5, HBD 1, PSA 84.12, QED 0.54
Compound (SMILES): Cc1cc(OC2CCC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: BALQMCGHIAAZFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.39, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)N1CC(C#N)C1
InChIKey: DMGPHLQXDFXKSM-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.51, ALogP 2.57, HBA 5, HBD 0, PSA 86, QED 0.54
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc3ccccc3c2)C(C)C)cc1
InChIKey: IJFICVWBCPQLOJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5907 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.54, ALogP 5.05, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCCC(=O)NCc1ccc(OC)c(F)c1
InChIKey: RVFLPUCALGVQPZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 225.26, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFDCQQIKBDKMPF-FLAUDIHOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3675.25
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: JKDXAGAWFQWBCY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.92, ALogP 6.9, HBA 8, HBD 2, PSA 104.29, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CFERTAMKCSJRNQ-UHFFFAOYSA-F
Target: Dual specificity protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16690
Assay: Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 90 mins in presence of Triton-X100 by pNPP phosphatase assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1457.43
Compound (SMILES): COC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: RLXUVFFUDNUUNP-QFBILLFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 495.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.92, ALogP 1.37, HBA 6, HBD 2, PSA 135.87, QED 0.62
Compound (SMILES): Nc1nc(N/N=C/c2ccc(-c3ccccn3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LOFLMEUTZUZUHN-GSJHMHELSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 7536 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.47, ALogP 0.53, HBA 12, HBD 5, PSA 176.82, QED 0.2
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(CCNCc2nc3ccccc3[nH]2)o1
InChIKey: LQZZWBRMBZQXRE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1
InChIKey: MPAZWMVMQVIHKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 500.28 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.38, ALogP 3.39, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): COc1ncc(C2CCCC2)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: DOEYARFIRZMKOP-RYTSNQFKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 562.75, ALogP 6.91, HBA 5, HBD 1, PSA 88.96, QED 0.38
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]c(Nc6ccccc6)nc5c4)cnc23)CC1
InChIKey: VHXCQODYJMKKPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.01, ALogP 5.42, HBA 7, HBD 3, PSA 86.17, QED 0.3
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)Nc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: AJBHKABCSPZAOA-VTZWOUEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 642.75, ALogP 5.1, HBA 9, HBD 1, PSA 137.54, QED 0.25
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2cccc(-c3ccccc3)c2)C1
InChIKey: VLUKNXLIWHRPTB-LEWJYISDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.53, ALogP 3.83, HBA 5, HBD 2, PSA 65.95, QED 0.53
Compound (SMILES): [O-][S+](Cc1nccs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AMPASYLFRDOKST-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.34, ALogP 5.49, HBA 3, HBD 0, PSA 35.95, QED 0.55
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)cc1
InChIKey: SAYAUBYSBDBDNR-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.57, ALogP 5.87, HBA 6, HBD 2, PSA 87.58, QED 0.29
Compound (SMILES): CCN1CCN(c2ncnc3c2ncn3CCCN2CCOCC2)CC1
InChIKey: HKNFHSPSBCYFGM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of CL264-induced NFkappaB activation by measuring reduction in SEAP level after overnight incubation using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.48, ALogP 0.69, HBA 8, HBD 0, PSA 62.55, QED 0.75
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccc(=O)n(C)c3)c(F)cc2n1
InChIKey: JSCKVGQKTGMYFH-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.46, ALogP 5.22, HBA 6, HBD 2, PSA 85.83, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C)cc1Cl
InChIKey: YOQHCPPOJBWJPQ-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) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 611.15, ALogP 6.36, HBA 8, HBD 4, PSA 114.52, QED 0.16
Compound (SMILES): Clc1cccc(Nc2nc(Nc3cn[nH]c3)ncc2Cl)c1
InChIKey: BLANMJBSRXSIRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.17, ALogP 3.99, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1c(C2=CCCC2)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: OJAWAOZKEDMHFJ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.48, ALogP 5.1, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1-c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: CRQJBAVQECTLLC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 456.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.43, ALogP 3.83, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): Cc1n[nH]c2ccnc(NCC3CC3)c12
InChIKey: GUYJSRFTFDXRKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 202.26, ALogP 2.09, HBA 3, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc3ncc4oc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: BSMZGMHSPCUVAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 peptide as substrate incubated for 1 hr by LanthaScreen assay
Measurement: IC50 = 256.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 421.38, ALogP 5.52, HBA 5, HBD 0, PSA 60.92, QED 0.38
Compound (SMILES): Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: RJSPNRDBWHHFMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.45, ALogP 5.61, HBA 3, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): CCCc1n[nH]c(C(N)=O)c1NC(=O)/C=C/c1ccco1
InChIKey: SWGHWCQZSHDSDG-VOTSOKGWSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 288.31, ALogP 1.71, HBA 4, HBD 3, PSA 114.01, QED 0.7
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccco2)o1
InChIKey: FNVYIKIIYVOWLY-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 290.71, ALogP 3.87, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): Clc1ccc(-c2ccc3nc(-c4ccc(Br)cc4)cn3c2)cc1
InChIKey: NJLQATKXRCYIHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human 6His-tagged ALDH1A1 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 383.68, ALogP 6.08, HBA 2, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)sc1Cl
InChIKey: PQBSKANMZTVUAJ-MEDUHNTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 321.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 537.82, ALogP 6, HBA 5, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCc1ccc(S(N)(=O)=O)cc1
InChIKey: VXFMWTLIICWJCG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.59, ALogP 2.67, HBA 7, HBD 1, PSA 104.16, QED 0.45
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: SJSJWQRNGIEJLC-IYBDPMFKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.58, ALogP 2.65, HBA 8, HBD 1, PSA 99.22, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: NQRGUKRCUCENJF-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 696.07, ALogP 3.96, HBA 6, HBD 4, PSA 146.36, QED 0.15
Compound (SMILES): CCOCCOc1ccc2nc(N)ccc2c1
InChIKey: MYICNDRMKYGRTP-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 373000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): [O-][S+](Cc1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: MMCRZMXHSNGINW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 313.45, ALogP 4.18, HBA 3, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): CCCCCCS(=O)(=O)c1nccc(-n2ccnn2)n1
InChIKey: PHWGGCNWMMXSFK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of Pseudomonas aeruginosa PqsR
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.37, ALogP 1.41, HBA 7, HBD 0, PSA 90.63, QED 0.57
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-n2ccc3ncc(F)cc32)ncc1F
InChIKey: HPTDPXDKVAMJAL-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.4, ALogP 3.4, HBA 6, HBD 2, PSA 92.93, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: UNOMPXFDOLKZFG-DCZSTNPVSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4656.19
Compound (SMILES): Fc1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1
InChIKey: OVIXXVLMLSZOCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 337.79, ALogP 4.94, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCS(=O)(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: JDDRVVYNQIPVOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 304.42, ALogP 2.11, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): CN(C)C(=O)C1CCCNN1
InChIKey: ILFPOGFIWYCOLK-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Shh-N-induced Gli1 (unknown origin) expressed in mouse Shh Light2 cells assessed as Gli1-mediated mediated transcription incubated for 30 hrs by firefly luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 157.22, ALogP -0.67, HBA 3, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HMVMQTFMJJGCPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.07, ALogP 5.38, HBA 4, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
InChIKey: SYKBZXMKAPICSO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)cc1CO
InChIKey: SYSZVMCDVNDLPP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.83, ALogP 5.12, HBA 3, HBD 1, PSA 37.53, QED 0.56
Compound (SMILES): C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](C(C)(C)O)C4)ccc23)C1
InChIKey: XWVNNGZGEXVXFB-BFIDETRKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.02, ALogP 4.16, HBA 5, HBD 3, PSA 85.69, QED 0.62
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(OC(F)(F)F)c3)cnc21
InChIKey: WUWRWOIVEOGXIM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 570.45, ALogP 4.17, HBA 9, HBD 1, PSA 108.47, QED 0.32
Compound (SMILES): Cc1sc(CCNCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: AMFKQKOIIDCICE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 3207 nM (pChEMBL 5.489999771118164)
Descriptors: MW 424.51, ALogP 3.12, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc(-n2ccc3cnc(N)nc32)cc1C#CC(C)(O)c1nccs1
InChIKey: MEVVVIUQRCCYTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 375.46, ALogP 3.03, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): O=C(Cn1cncn1)c1ccc(Cc2ccccc2)cc1
InChIKey: ALPDPWXPKWUMDD-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.33, ALogP 2.75, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XAXUBPWPWAZFGO-JNNZJYSRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 739.1, ALogP 9.55, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): COc1cccc(NCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)c1
InChIKey: WXGHBBWBZNSCQQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 430.33, ALogP 4.02, HBA 7, HBD 1, PSA 64.33, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C(C(=O)N/N=C/c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: KTRDQCWNYCBFLW-OCHFTUDZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 558.4, ALogP 2.81, HBA 7, HBD 2, PSA 137.37, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: MQDHHLBCCJBLNO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.44, ALogP 2.88, HBA 5, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: VEHYYXMYNHHXDQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 483.49, ALogP 7.03, HBA 5, HBD 1, PSA 48.72, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: POXKJMGFWCYODD-LBRBHEAZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 4018.54
Compound (SMILES): CCCCCCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: UVBXEEWMCYTUSS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.89, ALogP 3.76, HBA 5, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): Nc1nc(N2CCC(N)CC2)ncc1-c1cccc(Cl)c1Cl
InChIKey: FFUYQWQCVZPFJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.24, ALogP 2.96, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(Cl)c3)no2)cc1
InChIKey: OAZHMXVKISVAFV-NTEUORMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.88, ALogP 6.47, HBA 4, HBD 0, PSA 52.33, QED 0.26
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(Br)cc23)CN1
InChIKey: JKXYSINGHQEIJI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.76, ALogP 4.36, HBA 5, HBD 1, PSA 63.46, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(CCNc3cnc4ccccc4n3)nc2n1
InChIKey: ZNKWHDQHYAGBGF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.37, ALogP 2.34, HBA 7, HBD 1, PSA 80.89, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(C)noc2CO)cc1S(=O)(=O)NC1CCCC1
InChIKey: DOQWTKNYIHMNLV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.44, ALogP 2.67, HBA 5, HBD 2, PSA 92.43, QED 0.86
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccc(C#N)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: CXQRHIDVBFSQPN-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 541.61, ALogP 6.3, HBA 6, HBD 0, PSA 91.46, QED 0.23
Compound (SMILES): Nc1cc(OCc2c(Cl)cccc2Cl)c2nn[nH]c2n1
InChIKey: XNDFXITWUCSEBB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 310.14, ALogP 2.82, HBA 5, HBD 2, PSA 89.71, QED 0.78
Compound (SMILES): Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1
InChIKey: DZPJYJCYZZYODA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human N-terminal His6-tagged PDE10A2 catalytic domain expressed in Escherichia coli BL21(DE3) RIL cells using 3',5'-cGMP as substrate by colorimetric assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.39, ALogP 4.73, HBA 4, HBD 0, PSA 35.01, QED 0.55
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc(C(F)(F)F)c(-c5nc(C(F)(F)F)cs5)s4)CC3)n[nH]c2N1
InChIKey: AXDDHBVFNVGSJC-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 606.5, ALogP 5.5, HBA 8, HBD 3, PSA 107.03, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SFPBDLWCKYEGNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 309.29, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NCC(F)F)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: WCHJUNPRKBSVFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.48, ALogP 4.26, HBA 6, HBD 2, PSA 89.01, QED 0.44
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIKey: AGAWTSDPKIHKEU-JCMHNJIXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.5, ALogP 2.63, HBA 7, HBD 1, PSA 129.62, QED 0.57
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccccc1Cl)C2
InChIKey: CXRNRUUEOSCYMR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 290.75, ALogP 2.22, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): O=C(CCc1ccc(O)c(Cl)c1)NCc1csc(=O)[nH]1
InChIKey: CUXLASSRXSNOFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence method
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 312.78, ALogP 2.04, HBA 4, HBD 3, PSA 82.19, QED 0.79
Compound (SMILES): CCCNC(=O)c1[nH]c2cc(Cl)ccc2c1CN(C)C
InChIKey: XKHBBGQTMQVXOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 293.8, ALogP 3.02, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccccc3Cc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: CESAFSCPFRQYED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.52, ALogP 4.49, HBA 3, HBD 2, PSA 66.89, QED 0.51
Compound (SMILES): CC(CCc1ccccc1)N1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: BMJQYCDFXMASJJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.46, ALogP 2.82, HBA 4, HBD 1, PSA 57.06, QED 0.86
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(C)CC5)c4)c3C2)cc1C
InChIKey: MGGGINLIPISYAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.57, ALogP 3.32, HBA 8, HBD 1, PSA 79.3, QED 0.64
Compound (SMILES): C=CC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: ACALVKSHYQWUFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.96, ALogP 4.38, HBA 7, HBD 0, PSA 77.02, QED 0.32