lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: BFUUSIOINPMYAU-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.36, ALogP 4.42, HBA 6, HBD 1, PSA 83.97, QED 0.58
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QTXRBWXUESUGRX-QVWIHFFISA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP bromodomain (unknown origin) by tryptophan fluorescence assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1136.46
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1
InChIKey: JZZRQBXIEBVCRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.57
Compound (SMILES): O=C(Nc1cccc(F)c1)c1coc2ccccc2c1=O
InChIKey: OUROIBLACYVZRJ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.26, ALogP 3.18, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CCCCC(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: BSKBQZJTXZVLBM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 310.36, ALogP 3.46, HBA 4, HBD 3, PSA 90.9, QED 0.67
Compound (SMILES): O=C(O)c1cccc(CN[C@H](C(=O)NO)c2ccccc2)c1
InChIKey: NOWCTZOYHDJYFI-AWEZNQCLSA-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 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.31, ALogP 1.72, HBA 4, HBD 4, PSA 98.66, QED 0.48
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(CF)OC(N)=N3)c2)cn1
InChIKey: SPJCTRRFHZHVDF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.36, ALogP 2.29, HBA 7, HBD 2, PSA 111.72, QED 0.81
Compound (SMILES): Cc1cc2nc(NCCN)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: NAQWEDXRLSNOKB-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.84, ALogP 3.86, HBA 4, HBD 2, PSA 55.87, QED 0.74
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](C)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: LGKWJROSQFESLU-NWRYFCBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 431.9, ALogP 5.26, HBA 5, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): O=c1c2ccc(Cn3ccnc3)cc2oc2cc(OCC3CC3)ccc12
InChIKey: JYSKWAQOYUVBMY-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 346.39, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YSDPMQKSXIKGNI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 309.29, ALogP 2.12, HBA 7, HBD 1, PSA 116.94, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NN/C(=N/S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)N2CCCC2)cc1
InChIKey: FPHDAMLVFFWTQL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 602.66, ALogP 5, HBA 6, HBD 2, PSA 108.69, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
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](CO)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: XYNXUMFICNCKEN-YYMPTMNFSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR 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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=C\CO)CC/C=C(\C)COc1ccc(C(=O)O)c(C)c1
InChIKey: KVPLIWIGSMHBMR-WSPXSRFVSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.39, ALogP 3.74, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): COc1ccc(-n2nnc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIKey: FYKKBNUYZMXRPB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)C2CC2)s1
InChIKey: UGWCJNMLHXMZAW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.59, ALogP 4.07, HBA 6, HBD 1, PSA 81.06, QED 0.57
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(C(=O)C2Cc3ccccc3OC2=O)cc1
InChIKey: NOJSNEIWZKRZEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 39670 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.41, ALogP 3.37, HBA 6, HBD 0, PSA 78.9, QED 0.33
Compound (SMILES): CN1CCN(c2nccc(CN(C)C3CCCc4cccnc43)n2)CC1
InChIKey: SHYOPKGHEZXRKO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.49, ALogP 2.13, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): COc1c(F)ccc(CN(CC(=O)NO)Cc2ccc(F)c(OC)c2F)c1F
InChIKey: JCKLUMMOSXXTPJ-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 402.34, ALogP 2.77, HBA 5, HBD 2, PSA 71.03, QED 0.4
Compound (SMILES): CC(=O)OC/C=C(\C)CC/C=C(\C)COC(=O)c1ccc(O)cc1O
InChIKey: OBPMGWHOMKDDAR-WSPXSRFVSA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 348.4, ALogP 3.49, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccccc4F)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: LJVOUINFNVPQAI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.51, ALogP 3.58, HBA 8, HBD 1, PSA 111.3, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1
InChIKey: DEGILXGFBNYPQN-KRWDZBQOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.45, ALogP 2.7, HBA 7, HBD 1, PSA 112.57, QED 0.55
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccccc2)C1
InChIKey: XJJQALICKHJIJC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 323.4, ALogP 1.47, HBA 6, HBD 1, PSA 68.56, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: HKJKGJJOZMSAOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIKey: PPQCPESDMTYAOT-FMIVXFBMSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 278.34, ALogP 4.07, HBA 4, HBD 1, PSA 56.91, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ULDYARWCYZOHKF-UHFFFAOYSA-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 = 375.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 556.04, ALogP 3.69, HBA 7, HBD 2, PSA 129.72, QED 0.3
Compound (SMILES): COc1cc2c(NCC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: ZAWYCUBKBPHGBY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.72, ALogP 6.21, HBA 7, HBD 1, PSA 63, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: JBXIZXPBQMWOPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 31820 nM (pChEMBL 4.5)
Descriptors: MW 298.3, ALogP 2.36, HBA 5, HBD 1, PSA 73.47, QED 0.81
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2nccs2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: SVNOOHGSDXBOSE-KCWXNJEJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.79, ALogP 5.5, HBA 7, HBD 3, PSA 119.66, QED 0.19
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: HVTXLPYMZKCXHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.54, ALogP 4.91, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): N=C(N)NC(=O)c1nc(Nc2ncccn2)c(N2CCCCCC2)nc1N
InChIKey: FFXUEPWQFNBYKJ-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.42, ALogP 0.6, HBA 9, HBD 5, PSA 171.82, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CCNCC1
InChIKey: KHOPFPLBBABLFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 450.58, ALogP 4.45, HBA 7, HBD 2, PSA 71.79, QED 0.57
Compound (SMILES): COc1ccc(CCN2CCC(CCc3ccccc3OCCF)CC2)cc1.Cl
InChIKey: NRRARSJLILIOQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Br)cc3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIKey: ZRZULKFJNGFXSH-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.43, ALogP 5.06, HBA 7, HBD 3, PSA 93.68, QED 0.35
Compound (SMILES): COc1ccc(-n2cc(NC(=O)Cn3ccc4ccccc43)cn2)cc1
InChIKey: XQDFLJWQHIMKDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.39, ALogP 3.47, HBA 5, HBD 1, PSA 61.08, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](NCCC(=O)O)CC1
InChIKey: GOLYJKYVHGGVMA-MXVIHJGJSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.33
Compound (SMILES): Cc1cn2c(=O)[nH]nc2nc1N1CCC(Oc2ccc3c(c2)COC3)CC1
InChIKey: ZZGYJSJVNSAYGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.41, ALogP 1.8, HBA 7, HBD 1, PSA 84.75, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@H](C)C2)c(C)c1
InChIKey: ONBMVXFPPPIHMK-GFCCVEGCSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 413.51, ALogP 2.73, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: OBXCJDDMEPVENQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 651.25, ALogP 8.32, HBA 6, HBD 2, PSA 85.25, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)CCC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GMDVDUJKSLSYPO-SDBWTMPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 906.14, ALogP -0.17, HBA 12, HBD 8, PSA 292.53, QED 0.11
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(OC2CCOCC2)cc1
InChIKey: WYQHVOGKBYHUCB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 291.3, ALogP 1.84, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@H]7C(C)(C)O)[C@H](O)[C@@]3(C)C5=CC[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O
InChIKey: CZBQOZNUTPORFN-KGCQSQOVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 660.85, ALogP 3.61, HBA 10, HBD 4, PSA 144.14, QED 0.26
Compound (SMILES): Fc1ccc(Nc2ncc3cc(Br)ccc3n2)cc1
InChIKey: JHQHLVOBFBLLPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.15, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(-c2c(Cl)cncc2OC(F)(F)F)cc2c1NC(=O)C2
InChIKey: BBGOPUNRXCQCNZ-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.7, ALogP 4.1, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cncc4ccccc34)nn2C2CCOCC2)C1
InChIKey: NAEZVAXBVFHAKF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: JXYHNJRQELUEGF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 2.93, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCNCC1
InChIKey: MRTDAGRWCGGOBC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 596.73, ALogP 4.91, HBA 9, HBD 2, PSA 85.04, QED 0.3
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: ABZOXJKMJYLYGZ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.37, ALogP 5.32, HBA 4, HBD 1, PSA 64.36, QED 0.48
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CN)CC1C1CC1
InChIKey: SSFRKXKUVUHYCL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.45, ALogP 3.3, HBA 3, HBD 1, PSA 49.57, QED 0.93
Compound (SMILES): CN1CCN(c2cc(CN(C)[C@H]3CCCc4cccnc43)ncn2)CC1
InChIKey: LPTRCGOYHAYNCF-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.49, ALogP 2.13, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3ccccn3)cc2)n1
InChIKey: WEMTXDFFLVYFKY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In Vitro Enzymatic Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29 C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction. The PDE activity is reversely correlated with the amount of cAMP left in the reaction and can be converted to the percent activity of an uninhibited control (100%).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 3.94, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1O
InChIKey: GYFFKZTYYAFCTR-JUHZACGLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(Cl)c(N4CCCCC4)c(Cl)c3)cc2[nH]1)C(C)C
InChIKey: UIMRZZAFRLNDGH-CNGYLHDYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 984.04, ALogP 9.91, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): O=S(=O)(Oc1ccc(Br)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: YISVSTCDYRYNFE-OWOJBTEDSA-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 = 119.52 nM (pChEMBL 6.920000076293945)
Descriptors: MW 633.52, ALogP 6.6, HBA 7, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5ccc(OC)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: LROBQFYRIFCJDT-FPXNKKITSA-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 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): C[C@H]1CCC[C@@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-XDTLVQLUSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: DHWMOAIAKQCTOK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF (unknown origin) tautomerase activity using dopa as substrate
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.43, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2nc3ccccc3o2)c1
InChIKey: KJNJXOKOFHFGOP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.43, ALogP 5.35, HBA 5, HBD 2, PSA 80.15, QED 0.38
Compound (SMILES): CCOc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1
InChIKey: SDXOJFOPOUVVQD-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 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): OC(c1ccc2c(c1)SCCN2Cc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: OSSXLCUOJKSHKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.37, ALogP 5.25, HBA 3, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)nn(C)c3C)c12
InChIKey: NYQXIJGSGRXQON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.46, ALogP 4.41, HBA 7, HBD 1, PSA 94.65, QED 0.48
Compound (SMILES): Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIKey: XXDDSHXUGVBBOJ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 303.77, ALogP 4.08, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(CC3CCOCC3)CC2)n2ccccc12
InChIKey: VXNWKHWBZCYLAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GBHFTEDNQYKTQA-LLUHBCIQSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2097.71
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cnc(-n4ccnc4C)cn2)C(=O)C3(C)C)cn1
InChIKey: PBZHRILHADNSNO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.47, ALogP 3.69, HBA 7, HBD 0, PSA 89.69, QED 0.51
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)N[C@@H](COC)c4ccccn4)cc3)c3c(N)ncnc32)C1=C
InChIKey: FSIVIOBFWAFZCS-RTWAWAEBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 509.57, ALogP 2.89, HBA 8, HBD 3, PSA 137.05, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ZLLKDSZRFVITDW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.5, ALogP 3.97, HBA 5, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)c(F)c4)ccc23)cc1
InChIKey: OGMCGDBAZOAQHI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.82, ALogP 4.39, HBA 4, HBD 4, PSA 107.11, QED 0.29
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3O)ccc21
InChIKey: RVWDVDCJZLLBAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.52, ALogP 6.77, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CCCN1C(=O)N=C2N=C(c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)N=C2C1=O
InChIKey: BZHKYRCAJIBFCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of PSB-12105 from recombinant human adenosine A2B receptor expressed in CHO cell membranes preincubated for 30 mins followed by PSB-12105 addition measured after 20 mins by flow cytometric method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 506.59, ALogP 2.16, HBA 7, HBD 0, PSA 115.08, QED 0.57
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@H]1CCCN(Cc2ccc(Br)cc2)C1
InChIKey: HFIPGGQAVWDZFN-AWEZNQCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.18, ALogP 5.24, HBA 3, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(-c2ccccc2F)cc1
InChIKey: GHICMMBLFRWPDK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.35, ALogP 7.98, HBA 3, HBD 1, PSA 24.92, QED 0.36
Compound (SMILES): CC1(C)OCC(c2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)O1
InChIKey: FQOZFYKBOBBSJQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.45, ALogP 4.21, HBA 5, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): O=C(c1ncco1)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: NEPYRLZOQLRDHB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.48, ALogP 3.03, HBA 6, HBD 0, PSA 79.12, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: RHBKARCWDMDZOJ-MAAWUACBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in CHO cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.5, ALogP 3.81, HBA 4, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): CCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIKey: DILULWYUWAMYNU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.55, ALogP 4.59, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: VISCIOOVELSOOS-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 491.47, ALogP 5.19, HBA 6, HBD 2, PSA 95.06, QED 0.37
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCCCC6)c5c4)n3)ccc2C1
InChIKey: GGVDABBWRBBUHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.6, ALogP 6.1, HBA 7, HBD 1, PSA 71.76, QED 0.35
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1
InChIKey: AUTGNDRENPBZKA-UXHICEINSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O
InChIKey: CUYPSRHOWCRWFU-WXGITVOHSA-N
Target: Aspartate--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P21889
Assay: Inhibition of Escherichia coli BL21(DE3) Aspartyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled aspartic acid followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.43, ALogP -3.19, HBA 13, HBD 6, PSA 242.21, QED 0.23
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(C(=O)C1CC1)C2
InChIKey: PLXYJHNQCLTANR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.48, ALogP 2.33, HBA 5, HBD 1, PSA 92.24, QED 0.72
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KZVICRKCXGGVAI-KJJKEXGESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1915.83
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-YYDVJCTNSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: DYPAUGDXNDQNJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.53, ALogP 2.41, HBA 6, HBD 0, PSA 75.21, QED 0.69
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)cc2)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: KNEHMHCZUXBZLW-SJCJKPOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 6.8 nM (pChEMBL 8.166999816894531)
Descriptors: MW 375.38, ALogP 3.24, HBA 5, HBD 1, PSA 84.24, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1Cl
InChIKey: QOBDXKQAONLORV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.82, ALogP 3.29, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1c(C(F)(F)F)ccn1-c1ccc(F)cc1
InChIKey: QHSOFHIZXRQDBL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.39, ALogP 5.54, HBA 3, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCCC1
InChIKey: AKPIXLSMGIAZJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 296.33, ALogP 2.43, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: NOTZGYQAOBWBNX-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.38, ALogP 4.97, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3C4CN(C(C)C)CC34)c2n1
InChIKey: OFGGGRQZSDQDFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.47, ALogP 2.77, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)cc3N)c2)C1=O
InChIKey: CUWHKXADIYQZNO-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.34, ALogP -1.11, HBA 7, HBD 3, PSA 140.36, QED 0.59
Compound (SMILES): CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: GLOHXCOOYDYKOF-UHFFFAOYSA-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 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 452.53, ALogP 2.86, HBA 5, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]21
InChIKey: UTPUBGTWGIKYTE-XTJBDQBJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.52, ALogP 5.31, HBA 4, HBD 1, PSA 87.15, QED 0.54
Compound (SMILES): CC1=CC(=O)C=C2O[C@@]3(C)CC[C@H](C(C)(C)O)[C@H]3[C@H]3O[C@@]123
InChIKey: JHWJBSNCXXPLEW-VKPHEEHNSA-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 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.36, ALogP 2.12, HBA 4, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccc(Cl)cc1
InChIKey: BEXOXFYSYPDCCI-IUYLSVMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 224.11 nM (pChEMBL 6.650000095367432)
Descriptors: MW 377.82, ALogP 3.6, HBA 3, HBD 2, PSA 53.49, QED 0.6