lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O
InChIKey: QAYXPOVVNWSHEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 415.44, ALogP 2.8, HBA 6, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N(C)CCN(C)C)cc4)cc3c21
InChIKey: MUJKEIRJDYAFJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 476.58, ALogP 3.23, HBA 7, HBD 1, PSA 84.63, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCCCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SKDUGVKWEQCWQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.59, ALogP 4.64, HBA 9, HBD 2, PSA 114.63, QED 0.16
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21
InChIKey: NHAYGJSVNRVADE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human A549 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation by In-Cell-Western assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 492.56, ALogP 2.98, HBA 7, HBD 2, PSA 93.42, QED 0.39
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3ccc(S(N)(=O)=O)c(C)c3C)cc2)cc(C)n1
InChIKey: HAXJROUNDJLRHV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.58, ALogP 5, HBA 4, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1ccncc1)C2
InChIKey: NKJZSCXTPVDYEV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin)
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 380.49, ALogP 3.55, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNCCC(=O)O
InChIKey: MKKYXMZTDFKYBR-ANZJIFDASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 533.63, ALogP 0.04, HBA 8, HBD 7, PSA 195.87, QED 0.12
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(O)c(O)c1
InChIKey: GXOIDNQUVCIRHX-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.3, ALogP 2.04, HBA 5, HBD 4, PSA 93.95, QED 0.5
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3cccnc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: GCTCPNHMOPKFIC-NBUBIBOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1nccs1
InChIKey: IVXAAVYCOSHGOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.34, ALogP 3, HBA 3, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): COc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WUPDRBBYEINKAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 40 mins in presence of ATP by kinase-glo plus luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 516.6, ALogP 5.17, HBA 8, HBD 4, PSA 130.4, QED 0.12
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: OALDQYAEGKTKSL-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.41, ALogP 3.94, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COCCN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: HUKCKPJZSKUEPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.38, ALogP 2.2, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: JIJIIPYEAFOKPQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 318.44, ALogP 3.23, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: ZFICOVJVZBOYSM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin) by Kinomescan method
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 540.41, ALogP 6.52, HBA 5, HBD 2, PSA 80.32, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(C)no2)C(C)C)c2ccc(-c3scnc3C)cc2)CC1
InChIKey: VDUPETHSNLCFNB-XVLQSPLHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1151.85
Compound (SMILES): [N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: PDRSXISLBNGOBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 862.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.42, ALogP 2.62, HBA 6, HBD 1, PSA 136.61, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CCc2c(ccc3c2C(=O)C(=O)c2c(CO)coc2-3)C1(C)C
InChIKey: IIKBEPVPOUPRPM-HNNXBMFYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHCCYMQVQIXGMM-SLHDEKGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): Cc1cccc2cc(CNCC3(N4CCCC4)COC3)cnc12
InChIKey: MBJMKYOQELUEKZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 311.43, ALogP 2.5, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Nc1nc(C(=O)Nc2ccccc2)cn2c1nc1ccccc12
InChIKey: ONNOHMCPIYQQNG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.33, ALogP 2.72, HBA 5, HBD 2, PSA 85.31, QED 0.6
Compound (SMILES): CCC(C)Oc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: QKGUZTWXBHOBQK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.39, ALogP 4.99, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): CSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUBMILSSQMNPKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.48, ALogP 2.39, HBA 4, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)CCCC1C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QEXWCQRXNSLHPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 550.62, ALogP 7.5, HBA 7, HBD 2, PSA 127.41, QED 0.15
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(Cc5cccs5)CC4)cc23)ccc1=O
InChIKey: BDJMWQPLSCHDKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.59, ALogP 5.41, HBA 5, HBD 1, PSA 53.92, QED 0.46
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(-c3ccccc3)[nH]2)s1
InChIKey: NZEPNXZTEBTIET-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.4, ALogP 3.77, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)c1ccccc1)CCC2
InChIKey: LXWBRGZMMQAYIG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 597.74, ALogP 6.01, HBA 5, HBD 1, PSA 96.02, QED 0.27
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCCC(=O)NO)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: VBIGYCDMFMLUEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.69, ALogP 4.91, HBA 7, HBD 5, PSA 158.21, QED 0.09
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1c(Cl)cccc1N3
InChIKey: YTWXNJUDCABXGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N2)n1
InChIKey: JAVXNEFHLKIHME-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.48, ALogP 1.99, HBA 7, HBD 3, PSA 148.69, QED 0.63
Compound (SMILES): COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: CSDBSZTUUSMSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 2798 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.51, ALogP 3.12, HBA 8, HBD 5, PSA 125.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HICQRDPLMADMBD-RJVDFBNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2111.46
Compound (SMILES): COc1ccc(CCNC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1
InChIKey: YFXKVCZCGGAZSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.14, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: LRCHHOBUKCWDEV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.39, ALogP 5.6, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1
InChIKey: JUACWTBEXKUOOV-FGEFDJCDSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 5877 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.61, ALogP 4.01, HBA 5, HBD 2, PSA 82.69, QED 0.74
Compound (SMILES): O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CVSVLKJLLAPSRC-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 325.13
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccn2)cn1
InChIKey: XOCLVVBZUKTGHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.44, ALogP 4.44, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4C[C@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DKTOKFSQYVFDRK-KKXDTOCCSA-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 preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.54, ALogP 2.29, HBA 7, HBD 3, PSA 125.85, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: KGICPKKIUBLFER-VQTJNVASSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 483.52, ALogP 1.47, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: VEAGDTHATZZACO-UJARKJSPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1038.13
Compound (SMILES): COc1cccc([C@@H](O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-GLYUIJDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 866.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MENIABFEGRBVAB-OXOGCWQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2939.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: QSBZUGMJVVHFGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 243.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 540.76, ALogP 5.78, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
InChIKey: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition constant
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.86, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C3(C(F)(F)F)CCCCC3)cc12
InChIKey: QOTVXHVQJYHEFL-OYDLWJJNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 664.72, ALogP 4.35, HBA 7, HBD 4, PSA 155.69, QED 0.23
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: RLTCKGIEOKUCSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 579.65, ALogP 5.87, HBA 8, HBD 4, PSA 134.06, QED 0.09
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)cc(c1)N3
InChIKey: LCLXMIGHABMROA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
InChIKey: XIYIKCAIXOKGTA-VJJOGWKDSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: YQOFYKQRPLIWTL-POWYGARRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.64, ALogP 1.33, HBA 7, HBD 5, PSA 180.99, QED 0.2
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@H]2CC[C@H](N3CCCC3)[C@H]1C2
InChIKey: KFHMCKUPBHRIIT-ZOCIIQOWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.35, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(Cl)c(F)c3)CC2)c2ccccn12
InChIKey: MYOVLIQCWOMBGM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.89, ALogP 4.62, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nnc(C6CC6)o5)c4)(CC2)CC3)no1
InChIKey: XUWUKXRBHHAXLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: WVLWGBZNXIVAKC-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 617.2, ALogP 5.72, HBA 7, HBD 2, PSA 96.94, QED 0.35
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2c(Cl)cccc2Cl)CCCC1C(Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: MUHUMAPTZQVFJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 598.4, ALogP 10.29, HBA 3, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): NC(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZJDSHDUROJZOKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIKey: MPCOMZUFDSQYDC-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 in human HL-60 cells assessed as inhibition of chemotaxis by measuring reduction in cell migration
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UUUBKRWEOPRKFC-JDRLYAORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol induced contraction in presence of propranolol
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 750.85, ALogP 5.58, HBA 11, HBD 5, PSA 175.59, QED 0.06
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver Microsome using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: GXKNLZFRRKFQCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 523.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.67, ALogP 4.45, HBA 7, HBD 1, PSA 104.26, QED 0.37
Compound (SMILES): N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: KYIGSCSIVGCTIB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.25, ALogP 0.72, HBA 3, HBD 2, PSA 89.51, QED 0.78
Compound (SMILES): Cc1nc(-c2cnc(NC3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: MUDZWVCKAOGYGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.51, ALogP 3.32, HBA 9, HBD 2, PSA 119.84, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: BTXYZLVEXOTMLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.32, ALogP 5.71, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1Cl
InChIKey: WVDABMRVUVJJDL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 293.74, ALogP 1.88, HBA 4, HBD 2, PSA 89.51, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H](O)CN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: YUKWHAZRUFATPE-DIFFPNOSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.41, ALogP 2.72, HBA 7, HBD 2, PSA 96.17, QED 0.66
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RDBYFPGWORQRTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.38, ALogP 5.2, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): COc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LUQYHRCIONRYIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.47, ALogP 3.46, HBA 5, HBD 2, PSA 110.96, QED 0.53
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3F)CC2)nc2c(Cl)cccc12
InChIKey: KYNSBOKWWDZNCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.88, ALogP 3.61, HBA 4, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: XZDGZZFKEYIZAS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: FQIILLCMQDMGGP-SCLBCKFNSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.45, ALogP 3, HBA 5, HBD 2, PSA 98.12, QED 0.85
Compound (SMILES): Fc1cc2c(cc1Cl)Nc1ncnc3ccc(cc13)OCCOCCO2
InChIKey: HMCUQWBFJYNLQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.79, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIKey: MFWHDFGMXHATNR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 454.54, ALogP 3.85, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CCC2
InChIKey: CMKVCNFBVVCBHG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 3.49, HBA 4, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): COc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: GNXUKKVJHAQDQR-UHFFFAOYSA-M
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells membrane vesicles assessed as inhibition of ATP-induced 14C-uric acid uptake preincubated for 15 mins followed by incubation with ATP and substrate for 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 34780 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.54, ALogP 5.87, HBA 6, HBD 1, PSA 86.45, QED 0.35
Compound (SMILES): Cc1ccc2nc3c(c(NCCO)c2c1)CCCC3
InChIKey: QAKQWGSCAYEALR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 256.35, ALogP 2.83, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2O1
InChIKey: NKBWJOFBPSCCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: LNEDQAWTOMOVLK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) in by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.47, ALogP 4.37, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CC(c1ccc(Oc2ccccc2)cc1)c1nc2cc(-c3n[nH]c(=S)o3)ccc2[nH]1
InChIKey: WAWZUUOFRBKLTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as inhibition of FLAP-dependent 5-LO product LTB4 formation preincubated for 15 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.49, ALogP 6.22, HBA 5, HBD 2, PSA 79.73, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
InChIKey: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54289
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as effect on calcium flux by FLIPR analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(C(F)(F)F)cc3)o2)ccc1O
InChIKey: JYQOQNLXJDCXHD-YCRREMRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET-based fluorometric assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 362.31, ALogP 4.64, HBA 5, HBD 1, PSA 68.38, QED 0.73
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LOMBGAMTXFPUEJ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as mini G-alpha recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cnn(C4CCC4)c3)n2)cn1
InChIKey: DKXXASKVFUUZJT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 5957 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.37, ALogP 2.66, HBA 6, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: NCYGASZSBZTJJB-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 510.55, ALogP 2.96, HBA 10, HBD 0, PSA 102.16, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1
InChIKey: UNRZERCRSJMUJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: FGFR-4 wild type assay at Km: In each well of a 384-well plate, 0.5 ng/ul of wild type FGFR-4 (Carna Biosciences, Inc.) was incubated in a total of 12.5 ul of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 uM CSKtide (5-FAM-KKKKEEIYFFFG-NH2) and 400 uM ATP at 25° C for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper LabChip EZ Reader II (protocol settings: −1.9 psi, upstream voltage −700, downstream Voltage -3000, post sample sip 35S).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.43, ALogP 6.21, HBA 7, HBD 1, PSA 91.68, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)C1
InChIKey: JUKPMIIZNGISMX-JETMSAPDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.01, ALogP 2.04, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
InChIKey: MAERRSOCYPNKIO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.27, ALogP 2.07, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1C#N
InChIKey: RTWSFJCMCLECPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A S159A mutant transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cnc5cn[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: GVBZXJBCNDEVRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 231.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)C[C@H]1C)c1ccc(Cl)cc1
InChIKey: JNHNQKIFPQKEFS-MBOZVWFJSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)[C@H]1CCCNC1
InChIKey: CEPPOYASQJVNOB-JTQLQIEISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.47, HBA 3, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMMRTJBOGUWCEQ-HDCKLXEVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 3073.65
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC(O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: PDQWWZCYXKWWON-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.38, ALogP 2.33, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nccc3C)[C@H](C)C2)cn1
InChIKey: SQQCZTRSSXULOZ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 495.53, ALogP 3.26, HBA 9, HBD 0, PSA 89.27, QED 0.52