lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: LMCXXQBXQSOCHG-WUKNDPDISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.6, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): COc1ccc(N(Cc2ccccc2F)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: YPKCWJPCWSVSDC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JLZMSUCYAFTGSY-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant NanoLuc-tagged CDK14/cyclin Y expressed in human HCT116 cells at 1 uM incubated for 20 to 24 hrs by by NanoBRET assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2ccccc2)S1(=O)=O
InChIKey: ILFHZCRKWQUBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 265.33, ALogP 2, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: DCLSCGPJFHMCEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.62, ALogP 3.76, HBA 6, HBD 0, PSA 73.82, QED 0.46
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1
InChIKey: SDBPHDLWGUUULJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.87, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: VVKYQWBTLQUEAT-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 556.83, ALogP 6.07, HBA 6, HBD 4, PSA 82.98, QED 0.12
Compound (SMILES): C[C@H]1CCc2c(sc3nc(SCCN4CCCC4)n(N)c(=O)c23)C1
InChIKey: JWIHJQJNIKCKKN-NSHDSACASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.54, ALogP 2.48, HBA 7, HBD 1, PSA 64.15, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)ccc2=O)cc1
InChIKey: JUUOOIOGZQNKAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 343.36, ALogP 1.25, HBA 6, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3ccccc3)c2)[nH]c2ccccc21
InChIKey: UDMIRQWCOXFLHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged wild type EGFR expressed in baculovirus expression system assessed as decrease in phosphorylation of ULight-poly-GT using ULight-poly-GT as substrate incubated for 90 mins in presence of ATP by TR-FRET LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1
InChIKey: BFQIOPJKPBQOPR-CIAFOILYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 425.49, ALogP 1.27, HBA 9, HBD 2, PSA 145.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VJZLOJXUWVYZRW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C3 His5Gln mutant expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.82, ALogP 3.98, HBA 7, HBD 1, PSA 90.38, QED 0.56
Compound (SMILES): CCCCC[C@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIKey: BZWOOSQQQLYBJF-FTJWLTEJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in TNFalpha secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.58, ALogP 4.81, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): c1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIKey: SACMWQXEALUQNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor measured after 120 mins by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.45, ALogP 3.71, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1
InChIKey: YZYQCVPDVPXOSC-VAUABMTCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 519.65, ALogP 5.75, HBA 4, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: DFEVQPHSPAIFED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 251.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.54, ALogP 6.93, HBA 1, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccncc2)c1C
InChIKey: JSQPARPVIOODMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4cccc([N+](=O)[O-])c4)[nH]3)c2-c2ccccc2)cc1
InChIKey: SJGHUFXEZLWHPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 263.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.59, ALogP 3.25, HBA 11, HBD 2, PSA 192.65, QED 0.12
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CJJPIMDYJRXNIG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human His-tagged PDK4 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.6, ALogP 4.23, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LIPCUGDAKRLEOG-UKOKCHKQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 607.78, ALogP 3.65, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-BPUUMJRQSA-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 incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIKey: OCNDXTPNHVAWBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: LAZGGTZVNAREEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1
InChIKey: IFDWOMAYPWMSHF-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Non-competitive inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells using uridine, phosphoenolpyruvate, NADH and varying ATP level by spectrophotometry based pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 452.52, ALogP 3.14, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: ATWUJLQUVVXFMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1
InChIKey: KHCGDOSZEMWAGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.28, ALogP 1.38, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(N)[nH]1)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: GJDXAYDBLVQEKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.42, ALogP 2.86, HBA 6, HBD 2, PSA 103, QED 0.58
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1
InChIKey: QWEZIISMUXKJCH-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MGLL derived from mouse brain homogenates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 528.93, ALogP 4.72, HBA 5, HBD 0, PSA 39.26, QED 0.53
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ANHUGMMASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin) by immobilized metal ion affinity-based fluorescence polarization
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccc(OC)cc32)c1
InChIKey: CKPNSJNSSDQXPO-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 313.31, ALogP 2.49, HBA 6, HBD 0, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: ANGUVPSJNSWBFO-UHFFFAOYSA-N
Target: SCN2A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 484.57, ALogP 4.81, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): COCCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: INIVRUBCRFFWDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 371.35, ALogP 1.89, HBA 6, HBD 1, PSA 104.92, QED 0.56
Compound (SMILES): Cc1ccc([Te]CC(O)COc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OENRMXPXSFNCJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 449
Compound (SMILES): CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIKey: IADDRMVOCUHETH-UNOMPAQXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.49, ALogP 2.77, HBA 7, HBD 1, PSA 120.41, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OYIVXUKAFPDNOB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.37, ALogP 2.6, HBA 8, HBD 2, PSA 143.77, QED 0.4
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIKey: LDKVVDVRWBVBGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins in presence of 0.25 uM RORgamma agonist cholesterol by TR-FRET assay
Measurement: IC50 = 299.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.3, ALogP 5.77, HBA 5, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIKey: RQSYDHCSPKLTOH-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 1.97, HBA 5, HBD 1, PSA 90.98, QED 0.61
Compound (SMILES): Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: YAWHCFISAFZXHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.58, ALogP 3.64, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 429.55, ALogP 3.53, HBA 6, HBD 2, PSA 109.22, QED 0.62
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: FWZUODWVVQJFHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 272.28, ALogP 2.29, HBA 3, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): C[C@@]12COc3c(-c4ccccc4)cccc3[C@@H]1CCN2
InChIKey: IVQPXBCLQHZSAY-FUHWJXTLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1cn(Cc2ccccc2)c(C)n1
InChIKey: HEYCQGPIBKDOSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 1, PSA 95.34, QED 0.61
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: UVYADRSKNLMFSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.59, ALogP 2.78, HBA 8, HBD 2, PSA 99.27, QED 0.46
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JIISCSXXHZUICM-MOPGFXCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG expressed in membranes by fluorescence polarization assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.44, ALogP 3.39, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3ccc4ccccc43)CC2)CC1
InChIKey: RUVSOGDMGUPNJT-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.51, ALogP 5.49, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H]3CN4C(=O)CC#N)n2)cc1
InChIKey: YUJXKTRZTBIDCL-IAGOWNOFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 1.67, HBA 7, HBD 2, PSA 114.25, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XIAQAOWQYMNJJB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.55, ALogP 3.59, HBA 6, HBD 1, PSA 80.92, QED 0.62
Compound (SMILES): C#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GOFLUTLYXREFIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.41, ALogP 1.06, HBA 4, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: WEFRCKPVMWDRAK-GOSISDBHSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 552.61, ALogP 5.13, HBA 7, HBD 2, PSA 94.97, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: WZTHJWNYBIKZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1R expressed in Trex293 cells assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 2.6 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): CN(C)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YQHYRNLWHCPXOV-YFAHWBCYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 24 hrs by MTT assay (Rvb = 3837.57 uM)
Measurement: IC50 = 34950 nM (pChEMBL 4.460000038146973)
Descriptors: MW 591.88, ALogP 6.76, HBA 6, HBD 1, PSA 75.55, QED 0.22
Compound (SMILES): CCOc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ILRQQKOWIRUYNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 1.84, HBA 7, HBD 1, PSA 103.53, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4cccc(O)c4)o3)c2c1
InChIKey: NKHBMDXLAKMZHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 3147 nM (pChEMBL 5.5)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCC1(C)COC1
InChIKey: MKKNODUCOLIUJT-DPZKWCDVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human activated Factor IX using spectrozyme F IXa as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4761 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.64, ALogP 5.76, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PHHFTDLOHUDJSO-VFVHYVJVSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 2076.44
Compound (SMILES): O=C(OCCCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: JGOLLLMMDGFRBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.38, ALogP 5.66, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): COC(=O)N1CCSC(c2cccs2)CC1
InChIKey: GTUMUZDXWXZZSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.38, ALogP 2.99, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1
InChIKey: LSDAHSHHKKHOKE-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3nnc4ccccc43)cc2)cc1
InChIKey: KEQQVGSEHOJZJP-FYJGNVAPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.44, ALogP 2.51, HBA 7, HBD 2, PSA 115.26, QED 0.4
Compound (SMILES): CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1
InChIKey: KXGGLZVQMDYPEO-ZRDIBKRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of wild type recombinant human SHP1 using H-Glu-Phe-pTyr-Ala-Glu-Val-Gly-Arg-Ser-Pro-Pro-Asp-Pro-Ala-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Malachite Green-reagent based assay
Measurement: IC50 = 72720 nM (pChEMBL 4.139999866485596)
Descriptors: MW 564.47, ALogP 6.38, HBA 6, HBD 2, PSA 87.56, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: BQGAVSCJXIZWNC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 2.91, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIKey: NTKPQCCDQCAPJW-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.48, ALogP 1.98, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZUQGKEKPWJBUSX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 436.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 835.87, ALogP 7.88, HBA 14, HBD 0, PSA 163.58, QED 0.06
Compound (SMILES): COc1ccccc1C(ON)c1ccccc1.Cl
InChIKey: XNXSRKDLVVXTOI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 229.28, ALogP 2.67, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1
InChIKey: SRZATJYBFFQUIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) assessed as increase in beta arrestin 2 recruitment
Measurement: EC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 485.35, ALogP 4.68, HBA 6, HBD 0, PSA 56.49, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4Cl)c3)cc2N)cc1
InChIKey: XHURROQTTPBKBN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.93, ALogP 4.25, HBA 8, HBD 1, PSA 113.51, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccc(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)cc2)cc1
InChIKey: QOLWTSBRASONEJ-KBVAKVRCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): Nc1nc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2s1
InChIKey: HWVRAXQZLQFQPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 4.4, HBA 4, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1F
InChIKey: BSJZYWSFNCKCDR-VWLOTQADSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE using Mca-BK2 as substrate preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 3, PSA 93.45, QED 0.28
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(C)(C)C
InChIKey: VZCYDVRGCUGSAR-PZUNEJSGSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 716.79, ALogP 3.74, HBA 10, HBD 5, PSA 230.88, QED 0.05
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIKey: SXPQKIXFYSQBCV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.42, ALogP 3.03, HBA 6, HBD 3, PSA 100.52, QED 0.28
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: SMWIKHQGVFQHQV-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 703.22, ALogP 3.47, HBA 11, HBD 2, PSA 187.68, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QBPBVXUXPKMQFE-RRFBFTPKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 4 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1181.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase E1202G/T1280I/S2197P mutant in HCV genotype 1b infected in human HuH7 replicon cells after 72 hrs in presence of 50% human serum by luciferase-based reporter assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): COc1cccc(-c2cc3c(c(OC(C)=O)c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)c1
InChIKey: YLFXLCQTWLPWCT-XMMPIXPASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 669.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.53, ALogP 4.96, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nc(-c3ccccc3)sc2n1
InChIKey: LPOBTRHTHNJVJG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.42, ALogP 4.31, HBA 5, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)NS2(=O)=O
InChIKey: FQOBLLWUIGZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 226.26, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: LWJIPYRSNAYBNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gal6/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank N. Mex._005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Ga16 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 > 31623 nM (pChEMBL 4.5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: The inhibition of ALK tyrosine kinase activity can be demonstrated using known methods. For example, in one method, compounds can be tested for their ability to inhibit kinase activity of baculovirus-expressed ALK using a modification of the ELISA protocol reported for trkA. Phosphorylation of the substrate, phopholipase C-gamma (PLC-γ) generated as a fusion protein with glutathione-S-transferase (GST) can be detected with europium-labeled anti-phosphotyrosine antibody and measured by time-resolved fluorescence (TRF). In this assay, 96-well plate is coated with 100 μL/well of 10 μg/mL substrate (phospholipase C-γ in tris-buffered saline (TBS). The assay mixture (total volume=100 μL/well) consisting of 20 nM HEPES (pH 7.2, 1 μMATP (Km level), 5 nM MnCl2, 0.1% BSA, 2.5% DMSO, and various concentrations of test compound is then added to the assay plate. The reaction is initiated by adding the enzyme (30 ng/mL ALK) and is allowed to proceed at 37 degrees C. for 15 minutes. Detection of the phosphorylated product can be performed by adding 100 μL/well of Eu-N1 labeled PT66 antibody (Perkim Elmer # AD0041). Incubation at 37° C. for one hour, followed by addition of 100 μL enhancement solution (for example Wallac #1244-10).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl
InChIKey: RSLFQCNAOMQAIH-WJDWOHSUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.8, ALogP 5.65, HBA 4, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BALLNEJQLSTPIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by Kinase-Glo Max assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 1, PSA 95.71, QED 0.55
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminally GST-tagged human full length recombinant human Mps1 using PWDPDDADITEILG as substrate preincubated for 15 min and in the presence of 10 uM ATP by TRFRET-based in vitro kinase assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1
InChIKey: XVOKFRPKSAWELK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using NanoGlo substrate incubated for 2 hrs followed by substrate addition by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 4.51, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16