lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MYKSZEXFUYXPKE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate after 30 mins in presence of FAD by amplex red reagent based fluorescence assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 240.29, ALogP 0.12, HBA 6, HBD 2, PSA 72.68, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1
InChIKey: CVCUDPJYNFTVTO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.62, ALogP 3.66, HBA 9, HBD 4, PSA 126.99, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: QZAFYHXLHPNCMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2ccnc(C(F)(F)F)c2Cl)C3)n1
InChIKey: ZOJCNUSMYFQWPW-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.83, ALogP 3.14, HBA 7, HBD 0, PSA 81.73, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIKey: YAIAASVNLOEORF-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1C
InChIKey: AMZOGKNTGRDPFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.49, ALogP 2.29, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)cc1
InChIKey: JBZIUIXKIUHCQZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.55, ALogP 5.19, HBA 6, HBD 2, PSA 93.62, QED 0.28
Compound (SMILES): Fc1cccc2c(Cc3c[nH]c4c(F)cccc34)c[nH]c12
InChIKey: USLWZUWMLIGQDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CN1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: AKVIPQCFHGRAMC-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.48, ALogP 2.38, HBA 6, HBD 2, PSA 91.64, QED 0.39
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccccc3)cc2F)ncn1
InChIKey: JRGVJPCQXIRWRD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.43, ALogP 4.26, HBA 5, HBD 3, PSA 71.1, QED 0.58
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)c1
InChIKey: CLGPEEHBYMSIJX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 46.13 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): S=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N1CCOCC1
InChIKey: OFWUKDGVIIOQRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.36, ALogP 4.16, HBA 5, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): Cc1sc(-c2cccc3ccccc23)nc1C(=O)N1CCOCC1
InChIKey: RBOLRWCNQCFKSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.43, ALogP 3.74, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COc1cc2oc(=O)c(-c3nnn[nH]3)cc2cc1Br
InChIKey: BPQNNRVXFAYIEC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 14760 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.11, ALogP 1.74, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2Cl)cc1F
InChIKey: CPRAFSBECNYZNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 358.85, ALogP 4.96, HBA 4, HBD 1, PSA 42.22, QED 0.7
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IYWUOJLLJSBKSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.56, ALogP 5.28, HBA 5, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): Nc1nc(N)c2c(COc3cccc(F)c3)cccc2n1
InChIKey: PAABIAMEWAOKNM-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 284.29, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CN1Cc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2C1=O
InChIKey: KIRWBCBGWKMLQR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 497.55, ALogP 5.14, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-YJJYDOSJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: RRQHXCKMSAEUIP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 402.14
Compound (SMILES): COc1ccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)cc1OC
InChIKey: IMUIAEACQNXGQG-PXLXIMEGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 9703 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.44, ALogP 4.23, HBA 7, HBD 1, PSA 72.81, QED 0.67
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)CC2)C1
InChIKey: AKUFOSYLIYVIGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 6168 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
InChIKey: NJZMZGLYZQNCHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1S(N)(=O)=O
InChIKey: FWJFPZOSQRBKQE-ICAREGITSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 2.83, HBA 5, HBD 2, PSA 109.93, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1
InChIKey: DLFBKAGVVODZNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.22, ALogP 6.9, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: VLVFZYONSPOLQK-UZYORVLWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 726.88, ALogP 1.54, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): Clc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: LNHMXIAOIPMUFG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GXYWIFGERZLEPW-OBMFRFHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 38910 nM (pChEMBL 4.409999847412109)
Descriptors: MW 429.69, ALogP 5.73, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2ncsc21
InChIKey: FJRJJWCRERQMEH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): N[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: RUFOCWIZLKLQEG-MIRVZWSXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 494.59, ALogP 4.23, HBA 7, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: VYLOOGHLKSNNEK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 603.59, ALogP 7.28, HBA 8, HBD 1, PSA 97.92, QED 0.21
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccncc2)c1
InChIKey: KNVODBVXCBGTLS-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.28, ALogP 2.35, HBA 3, HBD 2, PSA 71.5, QED 0.37
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCCN(C4CCCCC4)C3)nc12
InChIKey: WJBPKBJEOKGJNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.47, ALogP 2.19, HBA 4, HBD 3, PSA 104.11, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C#N)c2)CC[C@]314
InChIKey: RBLXATNMROIRSP-JLFXGLNGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 601.68, ALogP 3.24, HBA 8, HBD 1, PSA 133.31, QED 0.43
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(-n4cnnn4)cn2)C3)ccc2c1COC2=O
InChIKey: SPQVLEXYJOLSAS-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.55, ALogP 2.06, HBA 10, HBD 1, PSA 109.5, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(N)(=O)=O)s2)no1
InChIKey: VQJKHMYSNWIOBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 615.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.32, ALogP 1.01, HBA 6, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): COc1cccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)c1
InChIKey: MXGKPHHQDOPMEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 406.44, ALogP 2.29, HBA 8, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC[C@@H]1CO
InChIKey: PNVSESWIENVDOX-FOQJIBBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.47, ALogP 3.5, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc(-c4ccc(Cl)nc4)ccc3C(=O)N2)CC1
InChIKey: OWVJTJZEHLUJEC-AMSXYPHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 563.44, ALogP 4.9, HBA 6, HBD 2, PSA 113.34, QED 0.35
Compound (SMILES): CCCCCCNC(=O)n1nnc2ncccc21
InChIKey: PQVVMRHDNUAADI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 247.3, ALogP 1.96, HBA 5, HBD 1, PSA 72.7, QED 0.82
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCC2)c(OC)c1
InChIKey: NFUINQRBUABRIL-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.51, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.31
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)c(F)c2)nn1-c1ncnc2ccsc12
InChIKey: GYCFWAHFOLYNHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.63, ALogP 4.05, HBA 10, HBD 2, PSA 101.02, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc3c(NC(Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: ZSPBSSJYWQDARC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.89, ALogP 5.62, HBA 5, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-n4cccn4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: WGGKGWBDDNQGLK-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.53, ALogP 2.23, HBA 8, HBD 1, PSA 104.94, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N[C@H](CNCc2ccc(C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1.Cl.Cl
InChIKey: PIDAHPFPNOTJAT-ROPHLPQBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.66, ALogP 5.14, HBA 5, HBD 5, PSA 121.27, QED 0.15
Compound (SMILES): C(=C/c1cccnc1)\Cc1nn2c(-c3ccco3)nnc2s1
InChIKey: CPKXHSHDAMMJJU-DAFODLJHSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.35, ALogP 3.1, HBA 7, HBD 0, PSA 69.11, QED 0.58
Compound (SMILES): CC(C)(O)CCC[C@@H]1C[C@@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@]12O
InChIKey: XQWRPMAPSQAFOX-ZTTZQGKJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as induction of receptor transactivation incubated for 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.59, ALogP 5.17, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: LSCKFBHTQUPRNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.46, ALogP 3.96, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): CCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: AMRXZUHOICRFOU-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: RQVLRKYMZVWACJ-RSKNNDJWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 925.1, ALogP 3.07, HBA 8, HBD 9, PSA 265.17, QED 0.04
Compound (SMILES): Cc1ccc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2c1
InChIKey: RQXWHABEPOUPIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccc(C)cc3)Cc3ccc(C)cc3)Cc3ccc(C)cc3)Cc3ccc(C)cc3)Cc3ccc(C)cc3)Cc3ccc(C)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: BZTSQPZNSSQDJU-JKJNWKHPSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2263.02
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2F)n1)N1CCOCC1
InChIKey: OBBJVXVVOKHGRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.78, ALogP 3.08, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CSc1ccc(C(=O)c2cc(C(=O)C(F)(F)F)n(-c3cnn(O)c3)c2)cc1
InChIKey: NEONTAHYPBVKEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 = 27950 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.36, ALogP 3.61, HBA 7, HBD 1, PSA 77.12, QED 0.41
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: BOEFHAHUANBRFT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.58, ALogP 2.29, HBA 7, HBD 2, PSA 72.81, QED 0.44
Compound (SMILES): C=CC(=O)NCc1cccc(-c2nc(C3CC3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: QGVIUJRUZBFQDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.55, ALogP 5.97, HBA 3, HBD 3, PSA 86.46, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: PAASJZUYDQEILO-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.28, ALogP 5.37, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)c1
InChIKey: HXIFOCJHLSXGBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 327.41, ALogP 2.65, HBA 5, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): N=C1NC[C@H](Cc2ccc(O)cc2)N1CCc1cccnc1
InChIKey: LMPPCWYYDZRXBJ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 27420 nM (pChEMBL 4.559999942779541)
Descriptors: MW 296.37, ALogP 1.78, HBA 3, HBD 3, PSA 72.24, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XDBXLFSRJGBSKS-NQKUOLPZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 704.87, ALogP 0.15, HBA 9, HBD 9, PSA 276.52, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LBJRGPFPUBMASL-AAWHSFAPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 769.91, ALogP -0.89, HBA 8, HBD 9, PSA 260.73, QED 0.07
Compound (SMILES): COCCN1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NLXRDXKAIUCTPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 652.8, ALogP 3.43, HBA 11, HBD 2, PSA 120.99, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: MDPUOISWUZKXMJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.44, ALogP 5.48, HBA 2, HBD 3, PSA 73.57, QED 0.39
Compound (SMILES): CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DDNVWEKTURXUTM-RVHYNSKXSA-N
Target: Peptidyl-prolyl cis-trans isomerase Mip (SINGLE PROTEIN), Chlamydia pneumoniae
UniProt: Q9Z7P3
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from Chlamydia pneumoniae Mip after 30 mins by fluorescence polarization assay
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.43, ALogP 4.37, HBA 4, HBD 0, PSA 70.58, QED 0.63
Compound (SMILES): CNCc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: GVTRYBJMAVPTHT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.45, ALogP 4.28, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Cc1cc(C)cc(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: BJHNKTXCNQXIDJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.38, ALogP 4.21, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): OC1=C2Nc3ccccc3N=C2OC1c1c[nH]c2ccc(COc3ccccc3)cc12
InChIKey: ZXHOCCGMGRZRJK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 preincubated for 1 hr followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.45, ALogP 5.74, HBA 5, HBD 3, PSA 78.87, QED 0.4
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: SLWYXIANPITBJA-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 300.49, ALogP 4.16, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCN(C)CC1
InChIKey: UEJAYHMNNSFICA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.68, ALogP 2.98, HBA 7, HBD 2, PSA 66.82, QED 0.36
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCCC2=O)CN1
InChIKey: ZAODVPPYEXRUJI-XMSQKQJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.62, ALogP 2.86, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCCC1)c1nnnn1-c1cccc(OCc2ccccc2)c1
InChIKey: HJIBNGCUBFYPMB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.08, ALogP 6.48, HBA 7, HBD 3, PSA 117.95, QED 0.17
Compound (SMILES): Cc1cnccc1-c1n[nH]c(CNc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIKey: AHHBKDVMDHSKFS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.47, ALogP 3.72, HBA 5, HBD 3, PSA 95.59, QED 0.44
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc4ccccc4c3)ccc21
InChIKey: COPFVBTWIUWDNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.15, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3Cl)cc2C(F)(F)F)n1
InChIKey: UDTXIBGOBQYHDX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 373.74, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)NCCC(C)C)cc1)C2
InChIKey: GWWNERDQHKQIBF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 411.5, ALogP 4.03, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: BYPLENQTDSUBOC-TYNNKJBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 7.12, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: UWAUWBRWRNCNBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 616.02, ALogP 4.17, HBA 11, HBD 1, PSA 185.45, QED 0.16
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: AEIHJVWDYAKDEP-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.28, ALogP 5.08, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): CN(C)CCCC1(c2ccc(Cl)c(Cl)c2)OCc2ccccc21
InChIKey: MQLHVOGYGMSPAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CNCCN1CCC(NCc2cccc(Br)c2)CC1
InChIKey: ABDPRBUUKXKABU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.28, ALogP 2.22, HBA 3, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3cc(C)c(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: GUUGIMRNACHKSC-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.37, ALogP 3.28, HBA 5, HBD 0, PSA 63.39, QED 0.61
Compound (SMILES): Cc1cc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)no1
InChIKey: MPJRBJXFDRBDRT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.31, ALogP 4.34, HBA 6, HBD 1, PSA 63.42, QED 0.66
Compound (SMILES): CCOC(=O)C1CN(Cc2ccc(S(N)(=O)=O)cc2)CCC1Nc1nc(Oc2c(C)cc(C#N)cc2C)c2sccc2n1
InChIKey: LDZHTDNTTOSZIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 620.76, ALogP 4.49, HBA 11, HBD 2, PSA 160.53, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2oc2ccccc23)cc1NC(=O)c1cccc(OC2CCN(C(C)C)CC2)c1
InChIKey: RWEWYSQVEXHIMO-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 561.68, ALogP 7.65, HBA 5, HBD 2, PSA 83.81, QED 0.21
Compound (SMILES): CC(C)CCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIKey: DOIXXAKDMUWWFL-PTNGSMBKSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.44, ALogP 3.84, HBA 4, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Nc1ccc(-c2c[nH]c3cc(-c4ccc(N5CCC(N)CC5)cc4)ccc23)c(F)n1
InChIKey: QECIONLELRWAEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.49, ALogP 4.55, HBA 4, HBD 3, PSA 83.96, QED 0.44
Compound (SMILES): CNc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1
InChIKey: LSAATFWNJDQRQG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.26, ALogP 4.38, HBA 7, HBD 3, PSA 115.2, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)CCc1cccnc1
InChIKey: RHCVBWCSBPNPLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.51, ALogP 4.98, HBA 4, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1
InChIKey: BVOMLTQEDYNOMJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.99, ALogP 4.96, HBA 6, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): Cc1c(COc2cc(F)c(CNC[C@@H](O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UUBRFEROHJGRBO-FQEVSTJZSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.51, ALogP 4.22, HBA 6, HBD 3, PSA 97.25, QED 0.38
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.Cl.Cl
InChIKey: POHCCWAHRSYSQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIKey: BSEMWFJQFPJFHX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.14
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN(CC)CC)c3)nc2n(CCC)c1=O
InChIKey: SGXKKDZOYJQMJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.54, ALogP 1.91, HBA 8, HBD 1, PSA 93.74, QED 0.53