lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: RNQOAYPKSXZBPS-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 515.54, ALogP 0.71, HBA 7, HBD 4, PSA 159.5, QED 0.43
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CC(=O)c1cccc(NC(=O)c3ccc4ccccc4n3)c1)C2
InChIKey: FHTQFWISMHWYGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 613.71, ALogP 4.8, HBA 9, HBD 1, PSA 108.45, QED 0.14
Compound (SMILES): Nc1nccnc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JMFPBCBLOVRSJS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.25, ALogP 1.15, HBA 5, HBD 3, PSA 110, QED 0.72
Compound (SMILES): Cl.NCCc1ccc(-c2ccccc2F)cc1
InChIKey: BANBUYPDZDTYCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.27, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)NCc1cccc(-c2ccoc2)c1
InChIKey: MFTRNVCPFYIOPY-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 67 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.86, ALogP 3.57, HBA 5, HBD 3, PSA 117.87, QED 0.47
Compound (SMILES): O=C(Nc1ccc2nc(S)sc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: YKSFHOARMIOALP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 422.48, ALogP 5.23, HBA 6, HBD 2, PSA 60.45, QED 0.51
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCC(O)CO)cc4C)c3c2)cc1
InChIKey: GHHBLQRICGZMLQ-UXMRNZNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 554.67, ALogP 5.05, HBA 8, HBD 3, PSA 113.38, QED 0.2
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: KKBVILNJYCRNQY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.41, ALogP 3.2, HBA 4, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: JZRWOLAQYNZKJE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 531.7, ALogP 6.43, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3NS(C)(=O)=O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: SXRHMNZWXLPWRM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.72, ALogP 6.8, HBA 4, HBD 3, PSA 90.54, QED 0.27
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: DJCQQPHNNSVEMJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.37, ALogP 0.72, HBA 5, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: JNQIAZIHAYTONP-SECBINFHSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.25, ALogP -0.18, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCCCC3CCCCC3)cc2)C(=O)N1
InChIKey: RVUVWVQJHCWDLO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.45, ALogP 3.57, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CCn1c2ccc(C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: SPJXAHBVBMTHPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.56, ALogP 4.85, HBA 4, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): CC(C)[C@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ncc(-c4cccc(F)c4)cc23)CC1
InChIKey: ANLJZCVOUOBBGN-INYSMAPRSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.66, ALogP 3.66, HBA 8, HBD 6, PSA 144.32, QED 0.23
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=NN1CCCCC1
InChIKey: RCCHQLIHHROELR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.27, ALogP 1.97, HBA 3, HBD 1, PSA 44.7, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CNc1c(ncnc1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)N2
InChIKey: GAYMLDRSJIJJEX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 = 168.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.56, ALogP 5.44, HBA 8, HBD 4, PSA 126.5, QED 0.23
Compound (SMILES): CC1=C(CC(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: BEMLJBASQWGZER-WPWMEQJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 582.72, ALogP 4.9, HBA 5, HBD 2, PSA 121.55, QED 0.25
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCCC2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: NEWWFBLJKAZYBA-HFNKOYETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1633.03
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: VOYHHQUYLRSOTM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 408.4, ALogP 5.08, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O
InChIKey: XJMNPBHPWJVLLJ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: BFOUPLNMOVXDBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.57, ALogP 5.2, HBA 5, HBD 4, PSA 102.93, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: HAXLRMASZJYHKJ-CRTGRDDASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1503.84
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: FNMQQQLVQVPFLP-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.4, ALogP 1.07, HBA 5, HBD 2, PSA 101.45, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C2CCOCC2)cc1
InChIKey: VDWAHOZOJVUUHB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 359.81, ALogP 4.18, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: NGBVNAZGPQQGHB-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)Oc3cc(O)cc(C)c3[C@H]1[C@H]2O
InChIKey: OQIZBFAKCWPICG-SJWGOKEGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain (91 to 1053 residues) expressed in Escherichia coli BL21-codon plus (DE3) using pNPP as substrate measured continuously for 3 mins by colorimetric method
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 274.36, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1ccccc1NC(=[Se])NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LPKQBPKULCOWBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.37
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCc1ccc(N2CCNCC2)cc1
InChIKey: KIIHQLYTKYLMOJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 494.67, ALogP 3.57, HBA 7, HBD 3, PSA 75.61, QED 0.29
Compound (SMILES): Cc1cc(/C=C2\CC(=O)NC2=O)ccc1OCc1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIKey: ZWMJUBSXOUIIDC-XDHOZWIPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.62, ALogP 4.57, HBA 7, HBD 1, PSA 97.83, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: OZZSCXIAQMPWEF-UHFFFAOYSA-N
Target: Meprin A subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16819
Assay: Inhibition of recombinant human meprin alpha expressed in insect cells using Abz-YVADAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 348.79, ALogP 2.55, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): [2H]C([2H])(O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIKey: DJHBXXYGFAJRGL-CVWTWWASSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 401.47, ALogP 3.24, HBA 7, HBD 4, PSA 114.09, QED 0.52
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: ZMZIPHROZUBATK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.55, ALogP 4.39, HBA 9, HBD 2, PSA 118.99, QED 0.38
Compound (SMILES): CC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIKey: OBEQPUMSPDLFGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.03, ALogP 4.4, HBA 6, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(Br)cc5)C3O4)cc2)cc(OC)c1
InChIKey: JEGRIHNFSNPSSR-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 661.57, ALogP 7.2, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: DZZHXMRZBPGSIV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 459.38, ALogP 3.23, HBA 5, HBD 2, PSA 77.15, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(CC(O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C(F)(F)F)n1
InChIKey: LIWVBWDKFAHXKK-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.4, ALogP 3.87, HBA 8, HBD 1, PSA 111.9, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)CC(=O)N2
InChIKey: ZKAVBWHGBZBUAU-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.3, ALogP 3.47, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(O)c1ccc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIKey: FKZQDVQPRXZZAI-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 597.76, ALogP 8.75, HBA 3, HBD 2, PSA 66.76, QED 0.08
Compound (SMILES): CCCN(CCC)CCCCNCc1ccc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIKey: HWOVWZRCFGFMFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.65, ALogP 3.97, HBA 5, HBD 3, PSA 92.94, QED 0.28
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCCCc1ccccc1)C2
InChIKey: MKXGHWZEYYSQRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.37, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.58
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc(Oc3ccccc3)ccc12
InChIKey: NXONZYGKHOEADF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.39, ALogP 4.98, HBA 5, HBD 0, PSA 57.26, QED 0.42
Compound (SMILES): C#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC(n2cnc3c(N)nc(Cl)nc32)CC1O
InChIKey: LXGBTCMVIBRPTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.68, ALogP 0.72, HBA 12, HBD 6, PSA 249.67, QED 0.15
Compound (SMILES): Cc1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)c1
InChIKey: OUEYGLPUUWNHEZ-MIWRREBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 525.64, ALogP 3.9, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1
InChIKey: GPVQCLNAYXPBGF-YPKPFQOOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2662.6 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: KZEXEUUUKZMMBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.64, ALogP 4.65, HBA 9, HBD 2, PSA 85.34, QED 0.4
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)N1CCNCC1
InChIKey: TVXJFXJTVMKCIR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.63, ALogP 2.17, HBA 7, HBD 3, PSA 92.68, QED 0.34
Compound (SMILES): O=C(O)CCc1nc2ccccc2c2nc(=O)c(Cc3ccccc3)nn12
InChIKey: RRZGYLKTEQRDCA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of N-terminal FITC-labeled RLRGG from N-terminal AviTag/C-terminal His6-tagged HDAC6 ZnF-UBD (unknown origin) expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 2.25, HBA 6, HBD 1, PSA 97.45, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1
InChIKey: DOMTXIQCMFODRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.38, ALogP 4.12, HBA 5, HBD 1, PSA 80.66, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: VKOCTACXLUAJSL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.4, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(CN(Cc1cc(F)c(O)c(F)c1)Cc1cc(F)c(O)c(F)c1)NO
InChIKey: HEXMNANJVCKDSF-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.29, ALogP 2.16, HBA 5, HBD 4, PSA 93.03, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(OC(C)COC)cc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2)cc1
InChIKey: NLNRFKHPSDEQHQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 631.77, ALogP 5.69, HBA 10, HBD 1, PSA 133.36, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12
InChIKey: FVOAURGQNYSTPO-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 <= 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 458.52, ALogP 3.29, HBA 6, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): COc1ccc(-c2nnn[nH]2)cn1
InChIKey: QNRXRUHXKVKGBR-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 177.17, ALogP 0.27, HBA 5, HBD 1, PSA 76.58, QED 0.71
Compound (SMILES): O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N[C@@H](CO)c1ccccc1
InChIKey: MWUVKGXBEJSWSJ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 522.01, ALogP 3.19, HBA 7, HBD 3, PSA 116.68, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1Cc2cc3ccoc3cc2[C@@]2(C)CCC[C@@](C)(C(=O)NCc3ccccc3)[C@H]12
InChIKey: ZKVXELIXWZRFAL-CDRKEARJSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.56, ALogP 5.3, HBA 4, HBD 1, PSA 68.54, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: OZJNDXCQXPPNTP-CNSBNWOLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 envelope glycoprotein-mediated cell-cell fusion between HL2/3 cells stably expressing HIV Gag, Env, Tat, Rev and Nef proteins and human TZM-bl cells stably expressing high CD4 and CCR5 incubated for 6 to 8 hrs by luciferase reporter assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 4841.89
Compound (SMILES): Cc1cc(=O)oc2cc(-c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)ccc12
InChIKey: RFPDMRRKLWYKJW-MWQQHZPXSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase-B using relaxed pUC19 DNA as substrate after 1 hr by bromophenol blue dye based agarose gel electrophoresis method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.34, ALogP -0.03, HBA 9, HBD 3, PSA 130.84, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CC(O)c2ccc(-n3cccn3)cc2)c([N+](=O)[O-])c1
InChIKey: LMTAQVMMKRJEMM-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.41, ALogP 4.48, HBA 7, HBD 1, PSA 99.01, QED 0.34
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccccn3)CC2)cc1
InChIKey: HPTPMNWVCYHBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.03, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): COc1c(C(=O)Cc2ccc(F)c(F)c2)ccc2c1C=CC(C)(C)O2
InChIKey: SIQRSNSZJCZCCT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.36, ALogP 4.58, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: XPRKLRRZRRYZIW-JGGQBBKZSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.39, ALogP 3.1, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: DKHSBSKNBOFURP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.93, ALogP 4.52, HBA 6, HBD 2, PSA 102.32, QED 0.3
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: HICKUASMUMDUCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 353.41, ALogP 2.05, HBA 7, HBD 2, PSA 138.81, QED 0.76
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)n1
InChIKey: GYTXWTOJZQGKDP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.46, ALogP 0.54, HBA 10, HBD 4, PSA 178.25, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cc[nH]c(=O)c4)s3)nc3ccccc31)C2
InChIKey: KBEOUCGXJVQSTA-TULSRQJMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 499.6, ALogP 4.45, HBA 6, HBD 2, PSA 100.09, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: VRNCZWQQVCTSAL-GXDHUFHOSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.4, ALogP 3.84, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: GFLCRXKWOHZFJM-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.71, QED 0.73
Compound (SMILES): Cl.Cl.c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1
InChIKey: PJFZOGMSPBHPNS-WICJZZOFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega, Growth inhibition of NCI-H510 cells)) EUB0000213bCl KDM1A/LSD1
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 216.33, ALogP 1.88, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CCC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O
InChIKey: GLTHVTJYQWRMDH-LPUUTUDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 613.67, ALogP 3.75, HBA 10, HBD 4, PSA 160.76, QED 0.21
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: VMLIYGXQMYHXEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 3.38, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2cc(Br)ccc21
InChIKey: RPJQBXZFLFBAKN-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 872.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.36, ALogP 2.33, HBA 6, HBD 2, PSA 121.93, QED 0.62
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CN(C(=O)OC(C)(C)C)C2
InChIKey: SBLBZIGASSBPMO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.99, ALogP 4.89, HBA 5, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc2cccc(OC)c2o1)[C@@H](CC)N(O)C=O
InChIKey: CXJYUNWTZNVKKT-IAGOWNOFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.51, ALogP 3.07, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: BYPWTZRGWLOOAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3ncnc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3F)cn2)CC1
InChIKey: ZHRTZOHDEMFZDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 283.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.59, ALogP 4.33, HBA 9, HBD 1, PSA 87.89, QED 0.4
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: IFKLILVYZPBUHN-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 10.51 nM (pChEMBL 7.980000019073486)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cccnc12
InChIKey: AIVPXOIRXWGACB-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.47, ALogP 3.4, HBA 6, HBD 2, PSA 101.9, QED 0.47
Compound (SMILES): Fc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: IOSVJICCZHMWDA-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.34, ALogP 4.68, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)c1ccccn1
InChIKey: KVTNVVBKOWWXFJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 392.36, ALogP 3.3, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(N)=O)CC1C1CC1
InChIKey: YIKCNPGQMRCYOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2ccccc2c1=O
InChIKey: CVLFPXGWUQAEEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-Amplex Red-coupled assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: UWTRKIJAGTTXNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.54, ALogP 3.39, HBA 8, HBD 2, PSA 113.16, QED 0.5
Compound (SMILES): O=c1c2c(F)cccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: OJEBWOWPCAFLOP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.42, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.45
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3)[C@@H]1CC2
InChIKey: HCNWQGQYWVUTRG-PEWUYPRLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 602.8, ALogP 6.43, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21
InChIKey: RFKNVPNMALOSTM-WCQYABFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 303.41, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: WEQLWGNDNRARGE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.45, ALogP 3.03, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)N4CCCCC4)C3)cc2)c2ccccc2n1
InChIKey: LUDDTWSZHAMKDF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.67, ALogP 2.96, HBA 7, HBD 3, PSA 141.17, QED 0.28
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H](CC5CC5)CN5CCOCC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: YJYPFYGAEPVRSO-DHUJRADRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 892.51, ALogP 7.45, HBA 10, HBD 2, PSA 128.36, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
InChIKey: KGXBCWANASZZQG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.61, ALogP 5.49, HBA 7, HBD 3, PSA 119.56, QED 0.3