lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(OCC)cc2)n1
InChIKey: BPPNVCLSWQNOPI-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 271.32, ALogP 3.32, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: TVAQIONRRRLOQR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.45, ALogP 2.47, HBA 6, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): O=C1N=C(NCCCO)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: RZWOIABDAFBWDX-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.84, ALogP 3.54, HBA 5, HBD 2, PSA 74.83, QED 0.63
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-SKBVVQJISA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): C=CC(=O)NCc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1
InChIKey: WABKYQZDZUINNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.49, ALogP 3.29, HBA 5, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CSc1ccc(-c2cnc3c4ccccc4nn3c2)cc1
InChIKey: PLFOTWGPADOSGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 4.27, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccccc1
InChIKey: NNESZUMSHRJLRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.34, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: IDUZYDUTKVIQQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 637.52, ALogP 7.14, HBA 9, HBD 2, PSA 128.47, QED 0.16
Compound (SMILES): CCCCCCCCC1(C)COC1
InChIKey: QHZWWADMQUZVHP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.32, ALogP 3.77, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)Nc1cccc(CO)c1
InChIKey: AFGQVLUMIWRBMF-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.51, ALogP 3.02, HBA 6, HBD 3, PSA 111.99, QED 0.55
Compound (SMILES): CN(C)CCN1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: MQVMOXPAMPTMCW-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.66, ALogP 2.6, HBA 5, HBD 3, PSA 116.91, QED 0.46
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc32)cc1
InChIKey: OYCSZJFCBXZCDD-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.4, ALogP 1.9, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(Cl)c1
InChIKey: MTNWPZRNYJWEOJ-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 followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.95, ALogP 4.18, HBA 4, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: PRBRGLMSZKMBJP-QRQLOZEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.95, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cnc(Nc2ccc(O)cc2)nc1NCc1ccccc1
InChIKey: NZUKBJXCAINQEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.43, ALogP 2.94, HBA 7, HBD 3, PSA 104.21, QED 0.57
Compound (SMILES): O=C1N=C(NCC2(CO)CCC2)S/C1=C\c1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: LCOUOOHGHCFMDU-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.51, ALogP 4.43, HBA 7, HBD 2, PSA 83.81, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: NKFHZEDNIPMBAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 541.63, ALogP 4.91, HBA 7, HBD 4, PSA 129.23, QED 0.18
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: YYSLWKJTVSGHOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.65, ALogP 3.9, HBA 6, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ncccn2)c2ccccc2)c1O
InChIKey: WVSMVFNIMPKKBZ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.32, ALogP 1.83, HBA 7, HBD 3, PSA 108.48, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: FUGSHQZKHLZENV-DIDCNYRSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 5834.64
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)cc(N)c3c2CCO3)n2cnnc12
InChIKey: ZNWQTGPXZCEXRZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.41, ALogP 2.76, HBA 8, HBD 2, PSA 103.25, QED 0.52
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1
InChIKey: PTAICQISDXNNOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 518.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.87, ALogP 2.99, HBA 5, HBD 2, PSA 110.84, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: RURLVZLUHAXNGH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.47, ALogP 4.2, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): Nc1nccn2c([C@H]3CN4C(=O)OC[C@@H]4CO3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: GRZIDHDGMWINAQ-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as substrate incubated for 60 mins followed by further incubation with substrate and ATP for 120 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.47, ALogP 3.54, HBA 9, HBD 2, PSA 136.97, QED 0.4
Compound (SMILES): Cc1cc(COCCN2C[C@@H](C)O[C@@H](C)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: NYUNVMDLDDMAIA-GASCZTMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.33, ALogP 4.11, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CCCCC(C)Oc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: MVZOUQZBCWNDGR-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 369.51, ALogP 4.6, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CC(C)n1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2ccccc21
InChIKey: JXHBOTLFZOIJRZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 522.69, ALogP 6.56, HBA 5, HBD 2, PSA 58.53, QED 0.29
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N2)NC1=O
InChIKey: ZLONTHJBFIAWQI-DQJPWBRISA-N
Target: CHRNA1/CHRNB1/CHRNG/CHRND (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Inhibition of rat (alpha1)2betagammadelta expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1614.89
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: GKLOQGGYHKLMHI-CZIZESTLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 546.67, ALogP 7.53, HBA 4, HBD 0, PSA 59.08, QED 0.21
Compound (SMILES): O=C(N[C@H]1CC[C@@H](C2C(=O)c3cc(F)cnc3N(C3CCSCC3)C2=O)CC1)c1cn2cc(F)ccc2n1
InChIKey: RLTQIYFPNBRCCW-GXVSMUBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B2 preincubated for 30 mins followed by [3H]cyclic AMP addition and measured after 20 mins by radiometric assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 539.61, ALogP 4.04, HBA 7, HBD 1, PSA 96.67, QED 0.5
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)cc(C)c1C(=O)O
InChIKey: CEVZJLUWJYZXMS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 533.55, ALogP 6.99, HBA 3, HBD 2, PSA 86.29, QED 0.29
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: IKMVYJBWZFVOES-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 311.35, ALogP 4.17, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): COc1cc(Cl)cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)c1
InChIKey: FCRPFNRVOOINLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.73, ALogP 4.41, HBA 3, HBD 3, PSA 74.35, QED 0.66
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1cccc(N2CCCCC2)c1
InChIKey: UPDHEVNDEOQBKK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.68, ALogP 4.04, HBA 6, HBD 3, PSA 101.98, QED 0.49
Compound (SMILES): COc1cc2c(Sc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)cc(N)nc2cc1OC1CCN(C(=O)NC(C)C)CC1
InChIKey: CSVJCFVEJBTDTN-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using FAM-labelled peptide and ATP incubated for 10 mins by mobility shift assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 737.86, ALogP 6.53, HBA 9, HBD 4, PSA 151.15, QED 0.15
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc2ncncc2c1
InChIKey: LXMQPEGDLLTTIN-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.31, ALogP 1.36, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JUIBQOCVRBTFGW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 642.68, ALogP 4.5, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NC1CCN(C2CCCCC2)CC1
InChIKey: GPOGKDPMRVQZKB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.48, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AUVXHAYEWAWVGY-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 468.54, ALogP 2.02, HBA 7, HBD 2, PSA 125.77, QED 0.57
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: YZOJFEPZEVKWPV-MUUNZHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 623.81, ALogP 5.71, HBA 10, HBD 2, PSA 113.33, QED 0.25
Compound (SMILES): O=C(O)CNc1nc(N2CCSCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: MHFMXLXRPNXRRS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.54, ALogP 3.6, HBA 7, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): Cc1cncc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIKey: IRRIFPAQELYTCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465, ALogP 3.17, HBA 7, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccccc2)c1
InChIKey: HNKXJPOYCMLZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.968 nM (pChEMBL 8.710000038146973)
Descriptors: MW 440.54, ALogP 5.93, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3ccc(Cl)cc3)c2c1
InChIKey: ABBCYQQESSTZER-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.07, ALogP 5.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: WVRDRGXHBBJXKK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.46, ALogP 4.08, HBA 5, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1
InChIKey: ZKCUEAJARGYWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.38, ALogP 2.43, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: TYJVFAZEJOBPMN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): O=C1COc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc2N1
InChIKey: NQOIVTNXEBEPQR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 335.37, ALogP 2.92, HBA 6, HBD 2, PSA 81.07, QED 0.77
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: PWOYJWWMFLHBKQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 660.82, ALogP 6.49, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): Cc1ccc(C2=N/C(=C/c3ccc(Cl)cc3)C(=O)NN2C(=O)Cc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: MNWJWKDCHCZKMV-LFVJCYFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 422.25 nM (pChEMBL 6.369999885559082)
Descriptors: MW 578.03, ALogP 4.28, HBA 7, HBD 2, PSA 125.34, QED 0.3
Compound (SMILES): CC(C)(C)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YPUUKVINJSRXQN-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 514.59, ALogP 5.12, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): O=C1NC(=O)C2(CN(Cc3ccc4c(c3)CCc3c(-c5noc(-c6ccccc6)c5C(F)(F)F)noc3-4)C2)N1
InChIKey: OZBIIIQNDSRDPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 535.48, ALogP 4.17, HBA 7, HBD 2, PSA 113.5, QED 0.38
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)n3)oc12
InChIKey: ZHLBWVHAQORONZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.81, ALogP 4.69, HBA 6, HBD 0, PSA 70.79, QED 0.37
Compound (SMILES): C[C@H](Sc1nc(-c2ccco2)nc2ccccc12)C(=O)N1CCc2ccccc2C1
InChIKey: DWWHXUHKCLEEMX-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.52, ALogP 4.96, HBA 5, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: QHDBOFMYDGIUQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 581, ALogP 5.43, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O
InChIKey: CENUEMDQLQQVGX-BWQHEFHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from GHS-R1a (unknown origin) expressed in human HEK293 cells incubated for 20 mins by gamma scintillation counting method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 784.02, ALogP 4.05, HBA 7, HBD 7, PSA 180.47, QED 0.06
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc[nH]2)cc1
InChIKey: WIPSEHBEIXRYRO-TYHBVVQBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 652.76, ALogP 5.05, HBA 7, HBD 4, PSA 153.51, QED 0.1
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: YANOUQOTMAFAEM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 707.83, ALogP 4.52, HBA 9, HBD 2, PSA 159.62, QED 0.21
Compound (SMILES): CCOC(=O)c1s/c(=N\N=C2/C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)[nH]c1C
InChIKey: PODVACZEVJBUOO-BWAHOGKJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.94, ALogP 4.07, HBA 6, HBD 1, PSA 87.12, QED 0.47
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc(NC(=O)NC3CCCCC3)ccc21
InChIKey: IWSOCAFYDGOJON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.58, ALogP 5.93, HBA 6, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)CC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey: AEHGORLFBVMZAE-GCPQKVQISA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2372.29
Compound (SMILES): Cc1nc(C)c(-c2cc(Cc3ccc(-c4cnn(C)c4)cc3)[nH]n2)s1
InChIKey: JCQHEGVRWNLIPF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.46, ALogP 4.14, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): CCCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: ISFPFYFKBDGMRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.43, ALogP 3.06, HBA 8, HBD 0, PSA 92.02, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: PKXQGQZQLRURJF-HEVIKAOCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 742.32, ALogP 5.07, HBA 6, HBD 5, PSA 172.53, QED 0.15
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4[nH]ncc4c3)oc12
InChIKey: IFXZYCZEKZUTRB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIKey: IYXVIZFMCZGPTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.3, ALogP 5.15, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): COc1ccc2c(cccc2[C@H]2CO[C@H](CCCNC(=O)OCC(N)=O)OC2)c1
InChIKey: OGKKHZMANPWMSD-SGNKCFNYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in OF1 albino mouse brain homogenate assessed as reduction in [3H]ethanolamine production using [3H]anandamide as substrate
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.45, ALogP 2.3, HBA 6, HBD 2, PSA 109.11, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: FGRUWACXISNBRQ-HFRJFDJDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2832.2
Compound (SMILES): N#Cc1cnccc1N1CCN(C(=O)CCCc2cccc3ncccc23)CC1
InChIKey: WCNWFXCXCFAMTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.47, ALogP 3.17, HBA 5, HBD 0, PSA 73.12, QED 0.67
Compound (SMILES): CO[C@@H]1[C@H](NC(=O)C(=O)c2c[nH]c3ccccc23)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: JKKRYWFJENRSKQ-IJZAQJEPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 623.67, ALogP 5.62, HBA 7, HBD 3, PSA 119.38, QED 0.17
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc(C#N)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: ZAXAJSFBUZASFW-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.5, ALogP 4.34, HBA 6, HBD 1, PSA 85.15, QED 0.69
Compound (SMILES): CO[C@@H]1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C1
InChIKey: FEDBAJDLXMUXPQ-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.5, ALogP 3.27, HBA 7, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: KJIHGHNPMRWLQO-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1177.79
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1N1CCN(c2nccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2)[C@H](C)C1
InChIKey: XKZFWWPKEONPAF-ODNWWFQISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 539.7, ALogP 2.57, HBA 8, HBD 2, PSA 115.73, QED 0.6
Compound (SMILES): Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OCCF
InChIKey: RALRYJLRCWEZLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2A receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 371.37, ALogP 2.3, HBA 7, HBD 2, PSA 116.16, QED 0.65
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ULETXKLQEAYDAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 379.5, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CC(C)CCOc1nc(Nc2coc(C(=O)O)n2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: GLBDDUIIOXHXCQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 484.55, ALogP 3.61, HBA 8, HBD 4, PSA 146.81, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2c(c1)COC2=O
InChIKey: VLNPTAKQMRZREM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 941.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.41, ALogP 3.56, HBA 6, HBD 0, PSA 86.53, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CVHYVTWOVAGOKU-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1227.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIKey: BCFDVKOJXXCTFO-RPWUZVMVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.65, ALogP 5.3, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): N#Cc1cnc2c(-n3ccnc3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: QYLACPISICXXPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.44, ALogP 3.76, HBA 6, HBD 0, PSA 60.98, QED 0.53
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1ccc3ccccc3c1)C(=O)N2
InChIKey: ICXYZSDBCGLXNA-JJIBRWJFSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 5.15, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCCC(=O)NCc4ccc(cc4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIKey: XZVZFZUODUQFAB-NFEJBCPNSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1318.61
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: AAYMLFXVNGDTKW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.5, ALogP 3.22, HBA 6, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: UXODQXNDFBWBFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.6, ALogP 3.44, HBA 8, HBD 3, PSA 122.52, QED 0.29
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO3)c2c1
InChIKey: PJZQINKXMBEZCJ-LBZQVFOQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.45, ALogP 4.37, HBA 5, HBD 1, PSA 69.68, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VTIGYWUXAQJAND-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 563.67, ALogP 3.68, HBA 5, HBD 4, PSA 131.46, QED 0.27
Compound (SMILES): CS(=O)(=O)NC[C@@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: GUDXLGCTHDABJB-SECBINFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 341.31, ALogP 0.4, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): O=C1c2cccc([N+](=O)[O-])c2C(=O)C1(O)O
InChIKey: KWUIGWLZVAPWQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 223.14, ALogP -0.35, HBA 6, HBD 2, PSA 117.74, QED 0.29
Compound (SMILES): CC(O)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)n[nH]c1=O
InChIKey: ZAVZGJSCNDJOBN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 428.19, ALogP 1.85, HBA 8, HBD 4, PSA 163.2, QED 0.48