lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: FVUKKANXXJOLKI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha using pBR322 DNA as substrate incubated for 30 mins in presence of 0.5 to 5 mM ATP (Rvb = 3.4 microM)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 367.45, ALogP 5.78, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)c(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: SSZBLNIVOGDOJH-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): O=c1ccn(-c2ccccc2)c(=O)[nH]1
InChIKey: KELXKKNILLDRLS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 0.53, HBA 3, HBD 1, PSA 54.86, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(-c2nc3ncccn3c2Cc2coc(C)n2)cn1
InChIKey: JAOZHDVAJBFXDT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 3.52, HBA 7, HBD 0, PSA 72.35, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C(N)=O)cc3)ccc21
InChIKey: IXWPVOBLCZXSSV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.57, ALogP 4.36, HBA 6, HBD 2, PSA 90.76, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: YGPZVEMMDGGZOO-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.89, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZOZUPCHLEFNXCQ-ZBFHGGJFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 437.42, ALogP 1.6, HBA 4, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HQULITUBXZXDKX-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.49, ALogP 1.73, HBA 7, HBD 3, PSA 134.57, QED 0.44
Compound (SMILES): Cc1ccc2c(c1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1)CCC2
InChIKey: OKCFQPSFEFXDTN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.43, ALogP 1.75, HBA 6, HBD 2, PSA 104.54, QED 0.84
Compound (SMILES): COC(C)(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: PCRSJKWXUOMPDC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 464.61, ALogP 6.12, HBA 5, HBD 1, PSA 62.87, QED 0.37
Compound (SMILES): Cc1nnc(NC(=O)c2csc([C@@H]3C[C@H]3NCC3CC3)c2)s1
InChIKey: ZZLBFEKJJDCLHD-VXGBXAGGSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): C=CC(=O)N1CCN(c2nc(C)nc3c2cnn3C)CC1
InChIKey: WWRFRYFHNRWKCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 286.34, ALogP 0.51, HBA 6, HBD 0, PSA 67.15, QED 0.75
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3c(C)cc(C)n3c2=O)cc1
InChIKey: BBXCVPHCPDGTCT-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.41, ALogP 2.3, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIKey: FPCKHJQJUDKSEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)ccc4F)c3c2)nn1
InChIKey: KZPZIHJPNSRPCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 in the presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.38, ALogP 2.35, HBA 8, HBD 3, PSA 131.84, QED 0.46
Compound (SMILES): CN(Cc1cccc(C(F)(F)F)c1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: YWCCJENDSHIVGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.4, ALogP 4.17, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2c3ccccc3nn2Cc2ccc(F)cc2)c1
InChIKey: LRAQPLLNRWXBPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.39, ALogP 4.17, HBA 4, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): CCCCCCc1ccc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)cc1
InChIKey: YXUZALVLLNFVCL-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.54, ALogP 5.83, HBA 4, HBD 2, PSA 94.99, QED 0.29
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OCc3ccc(F)cc3F)cc2)CC1
InChIKey: XREGRZMFPMLRKC-UGKGYDQZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.51, ALogP 2.45, HBA 5, HBD 2, PSA 125.52, QED 0.55
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCC[C@@H]1CO
InChIKey: ACESWRXKALYOHH-QGZVFWFLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 447.41, ALogP 3.93, HBA 6, HBD 1, PSA 88.69, QED 0.62
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KGINQPUFJYKMOV-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 575.11, ALogP 5.19, HBA 9, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): COc1ncccc1S(=O)(=O)/C=C/c1ccccc1Cl
InChIKey: GMAACNJFJMKMIG-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): O=C(N[C@@H](CO)C1CCCCC1)C1CC12COc1ccc(F)cc12
InChIKey: FSTQGZHVMYNDGR-WUJZJPHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.4, ALogP 2.53, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: JQSURLBTGTTYKQ-LWHGMNCYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 575.84, ALogP 5.31, HBA 6, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2c(O)ccc3c(C)cc(=O)oc23)cc(OC)c1OC
InChIKey: WBCDGTAWSUGTBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 68290 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.37, ALogP 3.09, HBA 7, HBD 2, PSA 107.23, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCNCC2)c2ccccc12
InChIKey: FZGNNJULCOVMFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.59, ALogP 4.07, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(c4ccccc4)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JFLWYUZBHDFFDS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.56, ALogP 3.26, HBA 7, HBD 1, PSA 84.01, QED 0.41
Compound (SMILES): CC#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: XPTGBYLSNRBDAL-LCYFTJDESA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.36, ALogP 1.64, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): CCOc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: VGUXBXSVTLQTHC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.38, ALogP 1.87, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(OCC)cc2)c2c(C)noc2n1
InChIKey: OTEKUGQSVLSUKH-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.38, ALogP 3.11, HBA 8, HBD 1, PSA 99.37, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: SSWCLHIHRCNTES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 374.47, ALogP 2.18, HBA 5, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: IFRLROZIOOXXDI-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.86, ALogP 5.41, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1
InChIKey: ZDSYPQCZLFCLGZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 273.29, ALogP 1.79, HBA 5, HBD 1, PSA 67.6, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: IGOGCTMFLYBEJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4cnn(C)c4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: FQWKMMHXMMVVPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.54, ALogP 3.25, HBA 9, HBD 2, PSA 116.56, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC23CC(F)(C2)C3)C[C@H]1O
InChIKey: QEJSWGSLXIRCKX-RTFCXSKZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 480.38, ALogP 3.24, HBA 7, HBD 3, PSA 98.22, QED 0.4
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: PMGRTWGDSISYCA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 496.54, ALogP 4.49, HBA 7, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): NCc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: BPXOPXVWUJGMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 106.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 223.28, ALogP 2.69, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccnn3C)cc(C(=O)N3CCCCC3)c12
InChIKey: MABCSNLVOHLQPR-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 400.49, ALogP 3.76, HBA 6, HBD 0, PSA 68.84, QED 0.53
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccsc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: UZSSDJGSFJEXFV-YGRIRRHQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer. The concentration of inorganic phosphate was determined using a phosphate standard curve.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 523.91, ALogP -0.09, HBA 12, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): N#Cc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1Cl
InChIKey: QCXPQTDITRAXMF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) assessed as decrease in uric acid level measured after 15 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.74, ALogP 3.91, HBA 4, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(Cl)cc1
InChIKey: RWGNBBQFUCXGIS-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.02, ALogP 3.56, HBA 8, HBD 3, PSA 146.16, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCC4(CC3)CCN(c3ccc(C#N)c(Cl)c3)C4)cc2)CC1
InChIKey: HDRYXHCIGPCNEY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of Fluormone AL Green from androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.04, ALogP 4.1, HBA 5, HBD 0, PSA 53.82, QED 0.67
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)NC(=O)C3(CC3)NC(=O)COc3cccc2c3)cc1OC
InChIKey: LGCJCGBJDQHKRA-FISMMAAMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 661.8, ALogP 4.41, HBA 8, HBD 2, PSA 132.5, QED 0.44
Compound (SMILES): COC1=CC(=O)C(O)=C(C[C@]2(C)CC[C@@]3(C)C(C)=CCC[C@@H]3[C@@H]2C)C1=O
InChIKey: PYUXUMSQSVWNDS-LGAWVEOZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC4(CC3)C[C@@H]4c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)n2)c(F)c1
InChIKey: NNKAOBJKYBEBGP-BJKOFHAPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.62, ALogP 5.28, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: GXMOJHFTBNRRGM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.55, ALogP 3.67, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): C#CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NANHPXHADBZWEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 15.52 nM (pChEMBL 7.809999942779541)
Descriptors: MW 434.43, ALogP 0.79, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OCC1CC1
InChIKey: KSEMPLIGOKISPC-VLXNSCPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 796.77, ALogP 6.24, HBA 11, HBD 2, PSA 133.5, QED 0.08
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3CCNCC3)CCN42)c1C(F)(F)F
InChIKey: BFKHLDOZIHVGDV-PMACEKPBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 675.16, ALogP 4.14, HBA 10, HBD 2, PSA 121.97, QED 0.41
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FEVFGOUEAXOEAH-BCCYCNIISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 590.68, ALogP 3.14, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)NN(C)C
InChIKey: HLBGXMOFGXRHRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 56.03 nM (pChEMBL 7.25)
Descriptors: MW 536.07, ALogP 5.4, HBA 6, HBD 1, PSA 63.27, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(CCC(N3CC4(COC4)C3)C2)CC1
InChIKey: MKILBHKXSGLVJJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.56, ALogP 2.11, HBA 6, HBD 0, PSA 68.31, QED 0.73
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(CO)C1)CCCC2)c1cccnc1
InChIKey: PZXYXEIZRAWOMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 45.82 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.49, ALogP 2.73, HBA 5, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)NC3CCCC3)CC2)n1
InChIKey: BAACIAIGHDJJPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 646.79, ALogP 3.8, HBA 11, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[nH]1)CC2
InChIKey: KVCBJHPNYYHYQV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.49, ALogP 5.95, HBA 4, HBD 1, PSA 63.79, QED 0.37
Compound (SMILES): Cl.Cl.NC12CC3CC(C1)CC(NC(=O)OC14CC5CC(CC(NCC(=O)N6Cc7ccccc7C6)(C5)C1)C4)(C3)C2
InChIKey: LBPLGBXPYAWCJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.7, ALogP 3.99, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): CC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](OC=O)CC[C@@]3(C)O4)cc2O1
InChIKey: GKACSTTYVBTVFY-JCZAHQRISA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 492.61, ALogP 6.04, HBA 6, HBD 2, PSA 85.22, QED 0.4
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCC)c3CN1CC2
InChIKey: VOWZUTQGRBJLDH-QFIPXVFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 504.47, ALogP 6.26, HBA 5, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DNNQBMCCWKUMNJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 517.43, ALogP 6.49, HBA 5, HBD 1, PSA 70.08, QED 0.39
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nnn[nH]1
InChIKey: WLAMFJULOLBBRY-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 286.27, ALogP 1.72, HBA 6, HBD 3, PSA 99.61, QED 0.67
Compound (SMILES): Cn1ncc2c(NC3(C(C)(C)C)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: XCVYXTMMGJUKPW-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.51, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COc1ccc2sc(C(=O)NNc3ccccc3OC)cc2c1
InChIKey: CNAIIFOZNNOUFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 328.39, ALogP 3.68, HBA 5, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)cc2)CC1
InChIKey: IXAOAKWGJQGTSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 537.6, ALogP 4.61, HBA 7, HBD 3, PSA 114.96, QED 0.29
Compound (SMILES): O=c1c2cc(Cl)cc(Cl)c2[nH]c(=S)n1-c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: ZMGIRBFOPCMCCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.8, ALogP 4.6, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIKey: HLEVNGBZPKFBLQ-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.56, ALogP 5.11, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-NUPXYHBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 685.57
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCS(=O)(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GEBVGJMYCHCZLY-CHXLZRCRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 477.5, ALogP -1.66, HBA 12, HBD 4, PSA 187.48, QED 0.34
Compound (SMILES): O=C(O)c1nccn1CCc1ccc2ccccc2c1
InChIKey: FJAIZGWWPJOHDI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.98, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCC[C@H](O)C2)s1
InChIKey: VGRAUIXCPPGVNT-STQMWFEESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.9, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): Cc1c(/C=C/[C@H](C)c2c[nH]cn2)sc2ccc(F)cc12
InChIKey: UPZGRYCHTVNORO-GFAPAMAISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 C17, 20 lyase activity expressed in Escherichia coli using [1,2-3H]-17alpha-hydroxyprogesterone as substrate incubated for 15 mins in presence of NADPH generating system
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 286.38, ALogP 4.89, HBA 2, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccncn3)cc2)CC1
InChIKey: QGGLESNNYLSYEA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.47, ALogP 1.94, HBA 7, HBD 3, PSA 102.07, QED 0.59
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC(n2c(=O)n(CCCCc3ccccc3)c3ccccc32)CC1
InChIKey: GLVAZBLDEWPYAU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.67, ALogP 6.01, HBA 4, HBD 0, PSA 47.24, QED 0.25
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCC)c3CN1CC2
InChIKey: BFYNQIVBIQGLJA-QFIPXVFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.57, ALogP 5.5, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): O=C(CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1)NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]2O)nn1)O[C@@H]7CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]2O)nn1)O[C@@H]6CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]2O)nn1)O[C@@H]5CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]2O)nn1)O[C@@H]4CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]2O)nn1)O[C@@H]3CNC(=O)CCc1cn(CCOCCOCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1
InChIKey: OKVZLFLAFGGPCD-DTDGVCFRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 by surface plasma resonance analysis
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 5184.99
Compound (SMILES): Cn1ncc2c(NCC3CC(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WCNPVWMRXYEBGC-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 369.45, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c4[nH]c5ccc(O)cc5c4c4c(c3c2c1)C(=O)NC4
InChIKey: FDUDYIDTIJKDRQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.37, ALogP 3.91, HBA 3, HBD 4, PSA 90.14, QED 0.37
Compound (SMILES): Nc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: BVYDDHJNFVBTIT-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.38, ALogP 2.63, HBA 5, HBD 1, PSA 64.79, QED 0.69
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)cc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: DUBCUTASNVXHGL-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): CCc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Cl)ccc2n1
InChIKey: UAZFVTYUIFWFFD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.91, ALogP 6.18, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc(COc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIKey: XGTRDJCFXOWRLY-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 26590 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc(F)c(N3CCN(c4ccccc4)C(=O)C3)n2)c1
InChIKey: FOCASRZXPSAWOH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.48, ALogP 1.86, HBA 7, HBD 2, PSA 121.52, QED 0.62
Compound (SMILES): CCC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: VHDBSSNGWNOZBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.37, ALogP 6.21, HBA 6, HBD 0, PSA 65.08, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CN)cn3)c2)c(Cl)c1
InChIKey: BUDXERZEQBGCRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 450.35, ALogP 4.17, HBA 5, HBD 2, PSA 102.15, QED 0.61
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(O)c(F)c2)n2cnnc2)cc1
InChIKey: MFOIUDCMHHTONT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.36, ALogP 2.9, HBA 6, HBD 1, PSA 77.97, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC
InChIKey: YFUUQHSDFMLKMC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.44, ALogP 3.95, HBA 7, HBD 1, PSA 92.05, QED 0.57
Compound (SMILES): COc1c(COc2ccc(CNCCO)c(OCc3ccc(F)cc3)c2)cccc1-c1ccccc1
InChIKey: OYQIXJQGHYQFQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 487.57, ALogP 5.74, HBA 5, HBD 2, PSA 59.95, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1
InChIKey: QJTBTVKWLSOQTQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.38, ALogP 3.6, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: WPAZRFXMISNXBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 669.09, ALogP 5.53, HBA 5, HBD 2, PSA 138.81, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(-c2cc(C(=O)N3CC[C@@H](O)C3)no2)c1
InChIKey: IOHZKPZSLXRYLM-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 753.25, ALogP 5.01, HBA 11, HBD 5, PSA 181.54, QED 0.1
Compound (SMILES): Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: TZWPOSPOUNTEMU-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.62, ALogP 3.25, HBA 8, HBD 3, PSA 117.65, QED 0.51