lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3cccs3)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UYSHMUGRAAOODF-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 455.62, ALogP 3.77, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): Clc1ccccc1-c1nc2c(N3CCOCC3)ncnc2o1
InChIKey: BTOCOISJQPZZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.75, ALogP 2.77, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1
InChIKey: CNXZLNYHPLJODW-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.54, ALogP 3.98, HBA 6, HBD 1, PSA 55.85, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: DDMATFPBUWJMPV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.64, ALogP 5.54, HBA 8, HBD 2, PSA 106.62, QED 0.38
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@H]2O)cc1F
InChIKey: WXXLTRAHCCRGDR-HOTGVXAUSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)cc1
InChIKey: QKLNWLNHHVZXLA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.6, ALogP 7.36, HBA 1, HBD 0, PSA 12.89, QED 0.35
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(F)c[nH]c2c1=O
InChIKey: MKPNCLMWJHPRFJ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 384.39, ALogP 1.85, HBA 6, HBD 2, PSA 103.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(C)cc3)cc1C(C)=O)C2=O.[Br-]
InChIKey: QWHMKJCQMUVDEW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 414.53, ALogP 4.53, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CN(C)c1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIKey: UJBSYIIMEZYLQG-OQDUGVJASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: QSANKTVTUULTAQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.54, ALogP 6.39, HBA 3, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2ccccc2cn1
InChIKey: OFOOHBCWHFVURK-VWLOTQADSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.59, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)O
InChIKey: WGPPHZNYJYFKJE-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.58, ALogP 2.57, HBA 7, HBD 4, PSA 137.32, QED 0.27
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(CCC(=O)O)cc1
InChIKey: RGOCCKFMZXPNFK-RIYZIHGNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.34, ALogP 1.26, HBA 3, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1
InChIKey: ZDEQJATXMBCRPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 471.63, ALogP 3.7, HBA 6, HBD 2, PSA 82.53, QED 0.51
Compound (SMILES): Nc1nc(NCc2cnccn2)nc2sc(-c3ccco3)nc12
InChIKey: NHUDWRIFKGAOEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 325.36, ALogP 2.33, HBA 9, HBD 2, PSA 115.64, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3nnc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: CSWKLSOQRWIBCT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.55, ALogP 3.03, HBA 9, HBD 0, PSA 87.3, QED 0.39
Compound (SMILES): Cn1cc(C(O)CN)c2ccccc21
InChIKey: DLSYAQZHEZIPRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 190.25, ALogP 1.17, HBA 3, HBD 2, PSA 51.18, QED 0.75
Compound (SMILES): Oc1nc(-c2ccc3ccccc3c2)cc2cc[n+](Cc3ccccc3)cc12.[Cl-]
InChIKey: FOOXEMJLRPPPMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE at using butyrylthiocholine chloride substrate by spectrophotometry based Ellman's assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.44, ALogP 5.1, HBA 2, HBD 1, PSA 37, QED 0.45
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: NHWGSOGAHPJZMM-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: XFNUTEQYXZIWFT-MJNVZNKNSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 472.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1115.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VRCPTWXTIDVZBK-ZCLOMTDVSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1547.83
Compound (SMILES): N#Cc1cc(NC(=O)c2ccncc2)ccc1OCc1ccc(Cl)cc1
InChIKey: KQIPYMZHAMHKEM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.8, ALogP 4.44, HBA 4, HBD 1, PSA 75.01, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)cc1
InChIKey: MYWFJNSLZHUOSD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 794.87, ALogP 6.39, HBA 9, HBD 5, PSA 230.43, QED 0.06
Compound (SMILES): CO[C@H]1O[C@H](CSCCN)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LCXDXQFHBZYKPJ-ZEBDFXRSSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.32, ALogP -1.87, HBA 7, HBD 4, PSA 105.17, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YOMFQWVLVZXVCX-VFCFNIRKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 12572 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.95, ALogP 1.42, HBA 8, HBD 5, PSA 123.77, QED 0.22
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIKey: HNQAJIBKSKZNTO-HKMNZKMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused DBD RORgammat LBD (unknown origin) expressed in HEK293 cells assessed as coactivator recruitment incubated for overnight in presence of ursolic acid by luciferase reporter gene Assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 619.97, ALogP 7.37, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(O)cc3)cc2)Sc2ccccc21
InChIKey: INWYBOFZZGUKPA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 349.46, ALogP 4.45, HBA 4, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc4ncc(-c5ccc(C(=O)O)cc5)[se]4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: UOJDTCHIIGZJHW-ZMPVPJHUSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of ARC-1504/ARC-1513-5O from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: Kd = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1711.53
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCO3)ccc21
InChIKey: KMQWDLSIRSBPJR-BVSLBCMMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.5, ALogP 1.68, HBA 5, HBD 3, PSA 84.39, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: GPVBFOFCJVDSFX-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.44, ALogP 2.1, HBA 6, HBD 2, PSA 108.3, QED 0.59
Compound (SMILES): O=C(O)Cn1c(Cc2ccccc2)nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c1=O
InChIKey: IZNFFJMRVRTSBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 455.9, ALogP 4.94, HBA 5, HBD 1, PSA 85.08, QED 0.38
Compound (SMILES): CN1CC=C(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1
InChIKey: MJQOOLSCJLQSDB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.64, ALogP 5.61, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)s2)cc1
InChIKey: YAWLCJFQRMXZBB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.66, ALogP 5, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2CC(=O)N/N=C/c2ccccc2Cl)o1
InChIKey: UGUNGFJEQSITIX-FSJBWODESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using TMB substrate by ELISA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.85, ALogP 4.41, HBA 5, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O
InChIKey: JDQOICVJUDEXEQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 681.67, ALogP 7.41, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc(C#N)c3)nc3ccccc23)c1
InChIKey: JIRDXCUNCYNNBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.42, ALogP 4.87, HBA 5, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(OCCN4CCCC4)cc3)c3ccc(OC)cc3oc2=O)cc1
InChIKey: CDTXKCLXQIOTTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 5.74, HBA 7, HBD 0, PSA 70.37, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NSAYZKILCWRKBX-SGDFGNNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell lysates using radiolabeled cortisone as substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.55, ALogP 2.19, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: UQUJESYESKGUPP-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.5, ALogP 2.65, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5F)[nH]c4c3)nc12
InChIKey: NTMFMYRBUMKEOU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JTOVYVCXCKCACW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 633.59, ALogP 7.82, HBA 8, HBD 2, PSA 80.77, QED 0.18
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](O)Cc2ccccc23)c(C)c1
InChIKey: CLNRJJCIOYGSHB-OPSDPNGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 4.12, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5OC(F)(F)F)[nH]c4c3)nc12
InChIKey: TUVLSGZPVHIGHX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.39, ALogP 4.85, HBA 6, HBD 1, PSA 80.99, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccccc31)n2CCCCO
InChIKey: WOIOCDOEVKYZIW-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-]
InChIKey: LAQPPPXCWVXROL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.92, ALogP 3.61, HBA 4, HBD 1, PSA 82.5, QED 0.41
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: HBLKPBGVVJBUBE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 603.59, ALogP 4.28, HBA 8, HBD 1, PSA 89.64, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCOCC1
InChIKey: SOPBVJMMDDZVHQ-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.3
Compound (SMILES): COc1ccc(CCN2CCN(CCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: CZUYPVGKHLGMJC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.57, ALogP 4.66, HBA 4, HBD 0, PSA 20.64, QED 0.44
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: XXIGRUYWGADOAW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): OCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIHICXDUEJZQEF-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 421.59, ALogP 1.88, HBA 6, HBD 3, PSA 63.66, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: PKDDGUYKUPFRSW-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.45, ALogP 2.63, HBA 6, HBD 1, PSA 95.74, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(/C(N)=N/C(=N)N)CC2)cc1.Cl.Cl
InChIKey: HOPHHBBPNDFTMH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.34, ALogP 0.03, HBA 3, HBD 3, PSA 103.96, QED 0.52
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3ccccc23)cc1
InChIKey: WGGGREJKLGJBEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.52, ALogP 6.06, HBA 5, HBD 1, PSA 54.71, QED 0.32
Compound (SMILES): Fc1ccc(CN2CCc3nc(-c4ccccn4)nc(NCCCN4CCCC4)c3C2)cc1
InChIKey: CARULDOHJPHGLW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.57, ALogP 4.13, HBA 6, HBD 1, PSA 57.18, QED 0.53
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: VFOAXTHGCDQHCM-ATAQLJSPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by spectrofluorimetric analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.46, ALogP 4.3, HBA 6, HBD 2, PSA 86.02, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: ZMCXMDUWKMWLHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.41, ALogP 4.91, HBA 6, HBD 2, PSA 110.05, QED 0.36
Compound (SMILES): O=C(O)COCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: APQWYIGOMQDIFW-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 280.3, ALogP 1.07, HBA 5, HBD 2, PSA 92.28, QED 0.87
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)s3)ccc2C1=O
InChIKey: BCWYBJOKWAPIHK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.57, ALogP 5.88, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IRGAJRYCAWQYPR-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.46, ALogP 4.23, HBA 6, HBD 1, PSA 49.75, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C(C)NC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NQCJRAPUJFEBTG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 697.21, ALogP 6.1, HBA 11, HBD 6, PSA 191.87, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: YQKXZXWIEXDJMO-ZDFGDACUSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1141.47
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4ccc(NC(=O)COc5ccc(C)cc5)cc4)cc3)C[C@@H]2C1
InChIKey: PTYPKHLFYWABFM-HOTQTGMESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 776.28, ALogP 9.56, HBA 7, HBD 3, PSA 148.46, QED 0.08
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIKey: LCRQPJWEPVZEBE-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.4, ALogP 5.95, HBA 4, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)c1ccc(O)c(Cl)c1
InChIKey: JOQKGKMZQULRGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.81, ALogP 2.83, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): Cc1ccc(COc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: GYHAYDDOOBGCGG-UYRXBGFRSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(C)c1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: LEWQLKDWVBFKQT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 307.39, ALogP 4.98, HBA 1, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): COc1ccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)cc1
InChIKey: OWFUWKKLEAXQIV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.62, ALogP 6.35, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): COc1ccc2c(Nc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: LHMYQJDITSZGIB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.53, ALogP 5.83, HBA 6, HBD 1, PSA 63.94, QED 0.32
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(Br)cc1)C(=O)c1ncccc1C2=O
InChIKey: ABGGEGQCFHLYHH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.19, ALogP 3.74, HBA 6, HBD 0, PSA 86.47, QED 0.37
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cc(CCC(=O)O)cn2)cc(OC)c1C
InChIKey: GFTRANYXADGSCQ-CUNXSJBXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.58, ALogP 4.6, HBA 6, HBD 2, PSA 93.81, QED 0.38
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(F)c(Cl)c1)c1ncc[nH]1
InChIKey: ACDZVQYBJJDLCI-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.93, ALogP 4.58, HBA 4, HBD 4, PSA 107.11, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3cccc(C(F)(F)F)c3)C=C1C(C)=O)C2=O
InChIKey: FIWOMRSDWULALA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 5.97, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): O=C(c1cc(Cc2ccccc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: GJFDUCBISHYGPG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.84, ALogP 4.5, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): COc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WGDAYSZXELMOHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.63, ALogP 5.01, HBA 9, HBD 2, PSA 138.55, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)cc1
InChIKey: HQZNEBWWZAZDOL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 778.87, ALogP 6.69, HBA 8, HBD 4, PSA 210.2, QED 0.06
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(-n4cncn4)cc3F)c2F)CC1
InChIKey: AFFLSSIXCBCWOQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.51, ALogP 3.09, HBA 10, HBD 1, PSA 116.52, QED 0.53
Compound (SMILES): Nc1nc(Cl)cc(NC2CCN(Cc3ccccc3F)CC2)n1
InChIKey: NIRSXJWTRGUECF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 335.81, ALogP 2.93, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CC(=O)Nc1cnc(O[C@@H](C)c2ccccc2)c(Cl)c1
InChIKey: MIBUHBBGVOUELW-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 290.75, ALogP 3.83, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-DEOSSOPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): Cc1cccc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccccc2)c1
InChIKey: BDZKULQRRABEFU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.52, ALogP 3, HBA 5, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIKey: PQSLSGIGRIEFOI-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.37, ALogP 5.23, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(F)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: WLDHKEKIONLLAU-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.51, ALogP 3.1, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
InChIKey: XUFUVCIZFNREBI-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Competitive displacement of p53K382me2 from His-tagged 53BP1 tandem Tudor domain (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.24, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: FXOHCTKPTOIZGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 390.86, ALogP 2.79, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCCC2
InChIKey: ZWUICGDUBQOGNC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 424.38, ALogP 2.31, HBA 5, HBD 3, PSA 108.63, QED 0.68
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: LPZILJKUKVGRJS-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 579.7, ALogP 6.16, HBA 6, HBD 0, PSA 87.98, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccccn3)c2C(F)(F)F)cc1
InChIKey: PPFNNWYGIUACKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.34, ALogP 1.56, HBA 7, HBD 1, PSA 120.83, QED 0.67
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCN4CCN(c5nc(N6CCOCC6)nc(-n6c(C(F)F)nc7ccccc76)n5)CC4)c3C2=O)C(=O)N1
InChIKey: DDMPXPXWMNCIIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 785.81, ALogP 2.71, HBA 14, HBD 2, PSA 188.09, QED 0.16
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccoc2c1)C1CCOCC1
InChIKey: QKTOFXPWVLQIMX-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.51, ALogP 3.37, HBA 6, HBD 2, PSA 96.8, QED 0.59
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC(N)C(F)(F)F)c2cnccc12
InChIKey: QGYKLINHLDVHLA-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.88, ALogP 2.78, HBA 8, HBD 1, PSA 108.69, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: PRSZATRSQSRDTO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.48, ALogP 4.17, HBA 6, HBD 2, PSA 89.55, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1CC(C(=O)NCCOCCOCCN1C(=O)c3ccccc3C1=O)=CN2C
InChIKey: JDCVJSGPUOADTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.59, ALogP 2.07, HBA 8, HBD 1, PSA 117.72, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(Br)c(O)c3ncccc23)cc1
InChIKey: JTZCHFRFKIBKPT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.25, ALogP 3.84, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: YVBYTKCYPFMUBG-FFZLYJDLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.67, ALogP 3.03, HBA 7, HBD 3, PSA 129.73, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: VASAPHUPCKZKTH-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.54, ALogP 3.67, HBA 6, HBD 2, PSA 108.3, QED 0.4