lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1I
InChIKey: IRABNNPWLSQOKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 633.53, ALogP 5.81, HBA 6, HBD 3, PSA 113.69, QED 0.21
Compound (SMILES): O=C([C@@H](O)CCNc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: GWVXXGYYIFRBAL-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 495.38, ALogP 1.11, HBA 8, HBD 3, PSA 127.34, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: FKAXDNQJXJCQEI-UHFFFAOYSA-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 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.54, ALogP 5.12, HBA 5, HBD 3, PSA 102.68, QED 0.44
Compound (SMILES): Cc1cc(OCCCCCCN)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: RJRPQLCEKRHMRU-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.57, ALogP 5.44, HBA 4, HBD 3, PSA 101.65, QED 0.31
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4ccccc4F)c3[nH]2)COc2ccccc21
InChIKey: VSYKGMYYXYQWES-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.45, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(C)cc1Br
InChIKey: ZOJFLWMJUJJROI-IBGZPJMESA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of fluorescent-labeled capsid assembly in Hepatitis B virus incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 505.44, ALogP 3.45, HBA 8, HBD 1, PSA 76.05, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: SMYGUBCHDIVJGQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.41, ALogP 7.14, HBA 6, HBD 3, PSA 74.76, QED 0.25
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1O
InChIKey: XVNZUBBXBHDMQK-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=c1c2ccccc2[se]n1C1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: ZHXFXFODFHJFKJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.35
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NN(C)C)CC1
InChIKey: HRLYCKYPJUFHNS-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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 536.07, ALogP 5.26, HBA 6, HBD 1, PSA 63.27, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(N3N=C(C)/C(=C\c4ccc(C(=O)O)cc4)C3=O)n2)cc1
InChIKey: BIRXTEONTGXGKW-WOJGMQOQSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.46, ALogP 4.32, HBA 6, HBD 1, PSA 92.09, QED 0.62
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCCO[N+](=O)[O-]
InChIKey: NVSOOLLONLEBDD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 486.59, ALogP 4.4, HBA 8, HBD 1, PSA 110.59, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIKey: BGKMPMGNJWNKHW-XFTNXAEASA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.54, ALogP 6.06, HBA 3, HBD 2, PSA 90.19, QED 0.36
Compound (SMILES): CCCCc1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1
InChIKey: QXFQZPFQYXMZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 315.49, ALogP 3.9, HBA 4, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): O=C(Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1)NCCc1ccccc1
InChIKey: YKUFCZHHEWWOCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.72, ALogP 3.52, HBA 10, HBD 2, PSA 131.76, QED 0.17
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: QUQLWEYDHCPEGN-QYMKNGPYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 944.24, ALogP 5.85, HBA 11, HBD 5, PSA 206.27, QED 0.07
Compound (SMILES): Cn1ncc2c(NC(C)(C)C3CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: OVKWSSDVCROUDO-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.49, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIKey: FLTTWXGWQNBOSI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 392.23, ALogP 6.31, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(Cc3ccc(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)n[nH]1
InChIKey: MWEWDRFFUVBLJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 105.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 868.95, ALogP 6.11, HBA 13, HBD 4, PSA 186.37, QED 0.11
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)cc1
InChIKey: WFBFDRVGEREVFN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 659.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.01, ALogP 3.55, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CCC(=O)O)C3)cc1C#N
InChIKey: WBJLSYUFYADEEX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.47, ALogP 3.76, HBA 5, HBD 1, PSA 82.79, QED 0.73
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1cscn1
InChIKey: WKWOQITUVVLWGL-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 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 301.35, ALogP 3.66, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2cc(O)ccc21
InChIKey: HNWGDRCGRVMNPJ-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 268.27, ALogP 2.63, HBA 4, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc3ccccc3c2)c2ccccc12
InChIKey: OROCNBGIMHZQIC-XDHOZWIPSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.45, ALogP 4.51, HBA 5, HBD 1, PSA 84.12, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1F
InChIKey: YGIUIWDSIZEGBV-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.34, ALogP 5.42, HBA 3, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): C[C@H](c1cccc(F)c1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: LELSYHWDRISTOG-CYBMUJFWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.42, ALogP 4.37, HBA 6, HBD 1, PSA 82.51, QED 0.5
Compound (SMILES): O=C(NCc1cn2ccc(Br)cc2n1)c1cc(=O)n2ccccc2n1
InChIKey: QRYYISAGTOCZIH-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.22, ALogP 2.03, HBA 6, HBD 1, PSA 80.77, QED 0.57
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C(N)=O)cc2)s1
InChIKey: CNNJFSZLECEHCG-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.41, ALogP 2.27, HBA 7, HBD 2, PSA 120.09, QED 0.71
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N(C)C)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: DDZSBINJAGOFDK-RKTJTLFGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1810.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GDUXKFQGEZAMGN-XVPOJLQISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1603.87
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ncco3)nn2)[C@H]1O
InChIKey: OSWKZOURNJHUSF-RUCLQGLUSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.31, ALogP 2.01, HBA 10, HBD 3, PSA 126.66, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc(OC)c1OC
InChIKey: GQQZUFYFFZFTDZ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.65, ALogP 4.77, HBA 8, HBD 1, PSA 102.04, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(/C=C/P(=O)([O-])[O-])c(Sc2c[nH]c3c(=O)[nH]cnc23)c1.[Na+].[Na+]
InChIKey: FCTNASSPQPPTLC-TXOOBNKBSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.39, ALogP 3.34, HBA 5, HBD 4, PSA 128.3, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n2)ccc1N1CCOCC1
InChIKey: MZZYUEXZMPJOEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 600.71, ALogP 4.6, HBA 10, HBD 3, PSA 137.6, QED 0.22
Compound (SMILES): Fc1ccc(CCC(c2ccc(F)cc2)c2c[nH]cn2)cc1
InChIKey: XXOJZGZPFHOJGW-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 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.34, ALogP 4.45, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): [3H]CC([3H])C(=O)NCCCC(=O)N[C@@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O
InChIKey: UMZWAAPQAZOKBF-YDOLFNLGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R expressed in CHO cells co-expressing Gqi5-mtAEQ under sodium free buffer condition
Measurement: Kd = 0.01202 nM (pChEMBL 10.920000076293945)
Descriptors: MW 1277.5
Compound (SMILES): C[C@](O)(Cn1c2ccc(F)cc2c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FPXNEXUQVCEURA-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 473.4, ALogP 5.35, HBA 4, HBD 2, PSA 78.05, QED 0.39
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: HYYZNSODASREHT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 518.64, ALogP 3.25, HBA 7, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)cc1C(=O)O
InChIKey: OVBSZRLGHLRYCB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.91, ALogP 4.68, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AFNITNPBHDMYOA-NLTRZSEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human Oxytocin receptor transfected in HEK293 cells incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1147.35
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cccs3)cc2)cc1.Cl
InChIKey: DWHMHSHZZVKUQE-IKBWAYBGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.63, ALogP 5.06, HBA 5, HBD 1, PSA 64.79, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCCCC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: RYSXBYPXSXGPSK-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 546.68, ALogP 4.77, HBA 10, HBD 1, PSA 112.75, QED 0.42
Compound (SMILES): C=CC(=O)N(C)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: USSVDCQAJSLNIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.61, ALogP 3.38, HBA 5, HBD 2, PSA 94.74, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)c1
InChIKey: PFAZGANZUKVRQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.48, ALogP 4.51, HBA 7, HBD 3, PSA 101.06, QED 0.44
Compound (SMILES): CO[C@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-LQOIGFFLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC(C)c1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VVWPYIUMZAKJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526.64, ALogP 3.19, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCCCCC1
InChIKey: FFQNRERQRBCISY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor by calcium flux assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 338.81, ALogP 4.19, HBA 4, HBD 0, PSA 48.03, QED 0.79
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CCCC4)n3)c(=O)[nH]c21
InChIKey: AEMNCAAPYUEPRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.43, ALogP 3.3, HBA 8, HBD 2, PSA 123.38, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NC(C)C
InChIKey: IUAVPHLGFSTORV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.58, ALogP 6.18, HBA 7, HBD 2, PSA 123.72, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Br)c1
InChIKey: MNKOIFNUGGGVPK-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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.34, ALogP 4.51, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cn1ncc2c(Nc3ccccc3)nc(NCC3(N)CC3)nc21
InChIKey: CVWQOUIORKHNPF-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 309.38, ALogP 2.01, HBA 7, HBD 3, PSA 93.68, QED 0.67
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.O=C[O-]
InChIKey: MVYKCWIKTFTOIF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): N#Cc1ccc(/C(=C\Cc2ccc(F)cc2)C2C=NC=N2)cc1
InChIKey: SYWNRBMRPCQLLT-VCHYOVAHSA-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 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.34, ALogP 3.8, HBA 3, HBD 0, PSA 48.51, QED 0.85
Compound (SMILES): CC1CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CCC1
InChIKey: FJQHGHKOECGCAM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.87, ALogP 4.01, HBA 5, HBD 1, PSA 92.55, QED 0.47
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(F)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: CAASPMRVZUIUHV-HNZCNSHZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.12, ALogP 6.92, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3cn[nH]c3n2)c1
InChIKey: DFYOIHJFDRFZTI-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.33, ALogP 3.34, HBA 7, HBD 7, PSA 210.65, QED 0.16
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c(Oc5cc(OCc6cccc(C#N)c6)c(CNCCNC(C)=O)cc5Cl)ncnc34)c2C)cc1OCc1cccc(C#N)c1
InChIKey: MMHKIAZNPJEQCA-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 60 min by HTRF assay
Measurement: IC50 = 61.37 nM (pChEMBL 7.210000038146973)
Descriptors: MW 977.95, ALogP 9.64, HBA 12, HBD 4, PSA 192.54, QED 0.05
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)on2)ccc1-c1cc(-c2ccc(OCCN3CCOCC3)cc2)[nH]n1
InChIKey: SFQYZJYFDHALBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.66, ALogP 5.69, HBA 7, HBD 3, PSA 117.54, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VGXAKZPFKMOXBV-ANQFFEMFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1509.87
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3cccc4ccccc34)c(=O)n12
InChIKey: NDBZDVHRXDPZFM-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 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 360.42, ALogP 2.84, HBA 5, HBD 1, PSA 68.4, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cn(C)nc2-c2cc(Cl)ncc2OC)s1
InChIKey: BUHBYKOMCHSJKH-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.82, ALogP 2.26, HBA 9, HBD 1, PSA 104.05, QED 0.68
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ODQLHMKBCVSSON-QPXQOZNCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 463.5, ALogP 0.39, HBA 10, HBD 4, PSA 153.34, QED 0.32
Compound (SMILES): CC(C)n1nnnc1[C@H](c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RWAURFWYMMKMPG-FQEVSTJZSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 414.92, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): COc1ccccc1CCn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: NVZVZTXRSBBUOR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.34, ALogP 4.91, HBA 6, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): Cn1ncc2c(Nc3ccccc3)nc(NCC3(N)CCCC3)nc21
InChIKey: BNJVIHVYNPVMLH-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.43, ALogP 2.79, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: PTMLRQATNISFCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.51, ALogP 4.22, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(-c3ccccc3)c2)c1
InChIKey: YHINOMRAAJHMOJ-VOTSOKGWSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 52180 nM (pChEMBL 4.28000020980835)
Descriptors: MW 304.35, ALogP 4.64, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3SCc3ccccc3)ccc21
InChIKey: OGOAMZGDOYZAPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.48, ALogP 4.63, HBA 4, HBD 1, PSA 60.91, QED 0.52
Compound (SMILES): O=C1COc2ccc(N3CC(CCNC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: HJXNKCZQPUWIPK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.88, ALogP 2.54, HBA 6, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): Brc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21
InChIKey: QDSQCBXGPUEQBI-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 = 67.45 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.26, ALogP 4.7, HBA 3, HBD 0, PSA 22.75, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(S(C)(=N)=O)csc12
InChIKey: YVCFNEZBLFEOQT-BKVLDKJMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 428.54, ALogP 3.5, HBA 8, HBD 2, PSA 107.85, QED 0.52
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)s1
InChIKey: PAFWKBSMPLZHHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 15141 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.35, ALogP 4, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1c(-c2ccco2)nc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YFDPVXTZPTZXLH-KPAZRMRSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 569.81, ALogP 3.92, HBA 9, HBD 3, PSA 109.23, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LWNSQNIMBFZDEV-VGEJLQPTSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 4951.74
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2scnc2c1
InChIKey: HCBGQLCXZWXYLW-IDUWFGFVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC1=CC=CCC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JZYYQXQGPIBHMA-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 582.75, ALogP 0.62, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): C#CNC(=O)c1cc(-c2ccc3ccccc3c2)nc2c1cnn2-c1ccc(C)cc1
InChIKey: ACBSOGDCZVXHCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): O=C(CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChIKey: LOZYYFJJBXDRFI-LNOZMOLCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at EP4 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 512.67, ALogP 3.73, HBA 5, HBD 2, PSA 103.78, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(OC3CCCC3)nc2)CC1
InChIKey: ORGQXLBYNJGPFR-SOFGYWHQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.48, ALogP 3.12, HBA 7, HBD 0, PSA 94.09, QED 0.6
Compound (SMILES): N[C@@H](CNC(=O)c1nc(Nc2n[nH]c3ccccc23)c2cc(Cl)ccc2n1)c1ccccc1
InChIKey: LNKRUOPLFUQVNN-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by ADP-Glo plus luminescence kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.93, ALogP 4.33, HBA 6, HBD 4, PSA 121.61, QED 0.3
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C2=NOCC2)cc1=O
InChIKey: NMQHQLHZXFJBKV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 550.02, ALogP 4.4, HBA 9, HBD 1, PSA 108.97, QED 0.33
Compound (SMILES): CC(CNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: IQDNUOJZRVMSIQ-RSNJQQITSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 477.53, ALogP 0.95, HBA 10, HBD 4, PSA 153.34, QED 0.32
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@@]2(C(=O)O)C[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@]42C=C3C(C)C)[C@@]12CCC1=C2CC[C@@H]2[C@@H]1CCC(=O)C2(C)C
InChIKey: OIWHQZADUBJOCN-HUSGWXKMSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 755.09, ALogP 11.19, HBA 4, HBD 2, PSA 108.74, QED 0.24
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc3[nH]ccc3c2)s1
InChIKey: HOOHQFVDULSWBS-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.41, ALogP 3.05, HBA 7, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)/C=C/c2ncccc2C(F)(F)F)nc1
InChIKey: RJNWAQFFKDXOAL-SOFGYWHQSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 344.31, ALogP 2.95, HBA 5, HBD 0, PSA 69.15, QED 0.85
Compound (SMILES): C=CC(=O)NCCCCCCN1CCC(COc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)CC1
InChIKey: CGRUGRONJSXUQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 795.92, ALogP 6.91, HBA 10, HBD 3, PSA 160.02, QED 0.07
Compound (SMILES): C=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: HNUBZGFNRGYRML-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 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.44, ALogP 1.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1cccc(F)c1F
InChIKey: CHFISNPJFCBEHU-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 = 332.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.39, ALogP 4.33, HBA 5, HBD 1, PSA 87.91, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: NQPYDSBFUGYWSE-ZDUSSCGKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.42, ALogP 4.37, HBA 6, HBD 1, PSA 82.51, QED 0.5
Compound (SMILES): CCc1ccc2c(c1)sc1nncn12
InChIKey: XEEXQUOXCDFXOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 203.27, ALogP 2.51, HBA 4, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): CNC(=O)/C=C/c1ccc(O)c(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: POFRAZKBBNZSQQ-XIIDOLPRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.34, ALogP 2.73, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): O=c1nc2n(C3CCCC3)c3cc(C4CCNCC4)ccc3n2c2cccc(Br)c12
InChIKey: IGSBTSJQGYDNEI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARCA2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.4, ALogP 5.15, HBA 5, HBD 1, PSA 51.33, QED 0.45
Compound (SMILES): C[C@@H](O)CNc1nccc(-n2c(CC#N)cnc2-c2ccc3ccccc3n2)n1
InChIKey: MTLGSBMSYAUVFE-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.74, HBA 8, HBD 2, PSA 112.54, QED 0.52
Compound (SMILES): CC(C)(O)Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: MBOBSHMPDSNBHM-IYBDPMFKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 490.53, ALogP 4.01, HBA 8, HBD 4, PSA 118.09, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C3=C4CCC(=O)N5CCC(C=C3)C45)c2)S1
InChIKey: COWRZFWVFADPQX-BOPFTXTBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of Kynurenine aminotransferase II (unknown origin)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.45, ALogP 3.34, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2cccc(Cl)c2)cc1
InChIKey: WANAADWJGPOHGU-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 419.87, ALogP 4.37, HBA 4, HBD 2, PSA 84.22, QED 0.49