lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCC(=O)CCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: PSEKFHGSBAMIAE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 841.88, ALogP 3.31, HBA 14, HBD 4, PSA 248.18, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: PDVMWERMKWNODJ-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.53, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc3[nH]c(C(=O)NCC4CCNCC4)cc3c2)cc1
InChIKey: UYBLEIMZCPYXJW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.45, ALogP 3.44, HBA 3, HBD 3, PSA 80.71, QED 0.67
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(F)c4ccncc34)c2C)no1
InChIKey: IAKLIUBISUWFHE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 4.39, HBA 4, HBD 2, PSA 83.81, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3scnc3c2)cnc1Cl)c1ccccc1
InChIKey: JOCWDUYZPBPCQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.9, ALogP 4.81, HBA 5, HBD 1, PSA 71.95, QED 0.5
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: CUVSWSSRFZFCEF-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4ccccc4)cc23)cc1
InChIKey: MGAHZVJVMCCAOO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.36, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.59
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NCZVCWOBWGTWOF-WYDIPWKSSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 893.14, ALogP 6.98, HBA 8, HBD 2, PSA 123.76, QED 0.16
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: MOIOAZADOXUMQW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 320.73, ALogP 2.72, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N(C)C)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YVYDEUSEBPMHIF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.99, ALogP 2.66, HBA 8, HBD 2, PSA 112.62, QED 0.5
Compound (SMILES): Cn1nccc1C(c1cc2c(cc1O)OCO2)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIKey: PNSSCGYDBMHIAO-BSOCMFCZSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.48, ALogP 2.54, HBA 8, HBD 2, PSA 98.08, QED 0.79
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)F)c3)cc2)ncn1
InChIKey: BAIIHZVEJPNISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.41, ALogP 4.99, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: CQOPHJPDZGQQLK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.43, ALogP 3.51, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3n2C)c1
InChIKey: JDBLTEPZMFXOMA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 307.39, ALogP 4.48, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc(OC)c1OC
InChIKey: CCYTZKLYDWCVAN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human MDA-MB-231 cells by sandwich ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.84, ALogP 2.27, HBA 6, HBD 2, PSA 116.95, QED 0.77
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: TXBGDTQRPFRGCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.51, ALogP 6.17, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): C=C(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: KOVOQFFCVUPHPU-RTAUEFNTSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.93, ALogP 4.53, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NC4CCCCC4)cc1)(C3)C2
InChIKey: PRLWTFJRGVXVMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.6, ALogP 5.62, HBA 2, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): Fc1ccc2c(-c3ccc4ccccc4n3)c[nH]c2c1F
InChIKey: CWHMPMDXLYPEMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 280.28, ALogP 4.66, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: IHRNFMHTWFASRH-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.35, ALogP 4.44, HBA 5, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: XNGZKSWSWBHYTL-XMHGGMMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.63, ALogP 6.04, HBA 5, HBD 1, PSA 53.01, QED 0.19
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: HOZUZQCGQCUPSG-HYARGMPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.47, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.61
Compound (SMILES): O=C(NC1CCNCC1)c1cc2ccc(-c3ccncc3)cc2[nH]1
InChIKey: WRRLRJCBCDLPNI-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.4, ALogP 2.71, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2F)c1
InChIKey: GNQGYMSQALZIKW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 378.33, ALogP 3.74, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): CCNC(=O)c1cc(Cc2ccc(F)cc2)nc(-c2cn(C)nn2)c1
InChIKey: AQWBHASCAMJDPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(O)[C@]12C[C@@]1(CCCB(O)O)CCN2
InChIKey: GVSUFXKVMRIHFG-RKDXNWHRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.04
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-BYXMDVHJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.217 nM (pChEMBL 9.65999984741211)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OUULRLPHNTXISN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 3.64, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)ccc1OC(C)CCC
InChIKey: AIJYFDFCJJHRDE-KEKNWZKVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.8, ALogP 8.04, HBA 6, HBD 2, PSA 80.32, QED 0.16
Compound (SMILES): CNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: KHXBENXTIWTHLB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.6, ALogP 4.18, HBA 8, HBD 2, PSA 86.28, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(F)c3)ncnc12
InChIKey: DXXQAWREKCQJCS-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIKey: HTBOZNXCGZWEQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.92, ALogP 4.03, HBA 4, HBD 2, PSA 89.95, QED 0.31
Compound (SMILES): Cc1ncoc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(N)c3c(F)cccc3F)nn12
InChIKey: KZAQSNJJLYBWHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 458.43, ALogP 3.53, HBA 9, HBD 2, PSA 144.94, QED 0.42
Compound (SMILES): COCCCn1cc(C(=O)Nc2ccc(-c3cn(C)c4ncnc(N)c34)cc2)c(=O)c(-c2ccc(F)cc2)c1
InChIKey: CERFSIZOJKXVKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 526.57, ALogP 4.47, HBA 8, HBD 2, PSA 117.06, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CCC(O)CC2)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: ULQBNUVXUJCFMM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.62, ALogP 3.14, HBA 10, HBD 2, PSA 106.15, QED 0.35
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: WLSANAFJWRJWKJ-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 528.09, ALogP -1.9, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DJGPDSOCSAFWMC-KHADQZKFSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1510.74
Compound (SMILES): C=CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: RXBFPMSZWSELTG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.45, ALogP 4.55, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1CCCN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: OLCKHOLQJKSLQS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.37, ALogP 1.94, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1C(C)C
InChIKey: VCTZIJNTBXMQFE-XFTNXAEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 523.81, ALogP 4.9, HBA 3, HBD 3, PSA 72.69, QED 0.36
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XTYXCGMXPNCPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 406.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 333.41, ALogP 1.37, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 19.55 nM (pChEMBL 7.710000038146973)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: MTLHOQCTPRLPPO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 409.47, ALogP 2.64, HBA 8, HBD 0, PSA 99.34, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2C)CC1
InChIKey: RBJQKBMTYYCMPF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 526.56, ALogP 4.55, HBA 7, HBD 1, PSA 83.48, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ADCQXLGQCAVTEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.42, ALogP 0.85, HBA 6, HBD 3, PSA 127.59, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1
InChIKey: GICNNAJETGOHIQ-FNORWQNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 306.37, ALogP 3.82, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CN1C(=S)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C12Cc1ccc(OC3CCNCC3)cc1C2
InChIKey: WNSOXYLPJNGFAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 501.53, ALogP 3.2, HBA 6, HBD 1, PSA 81.49, QED 0.65
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)c3cc(OC)c(OCc4ccccc4)cc3n2)cc1
InChIKey: POXMGPAYFLGYAS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.62, ALogP 4.59, HBA 8, HBD 1, PSA 71.98, QED 0.36
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)[C@H](c1cccc(-c3ccc(C(F)(F)F)cc3)n1)C2(F)F
InChIKey: WOVAADHSJMPEGN-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.43, ALogP 3.79, HBA 3, HBD 1, PSA 76.29, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2ccc(Cl)cc2)[C@H]1NC(C)=O
InChIKey: ZDKUUSIFKXLOQQ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.97, ALogP 2.51, HBA 5, HBD 5, PSA 128.79, QED 0.34
Compound (SMILES): C[C@@H](CNc1nc(NCCc2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1
InChIKey: OYHGACNDOQSRED-XTJVQUPUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 607.76, ALogP 5.73, HBA 8, HBD 5, PSA 141.16, QED 0.12
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](C)NC(=O)C2CN(C)C2)[nH]1
InChIKey: KNJNHAKAIGYVER-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.44, ALogP 2.37, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C=CC(C)(C)C3)c1
InChIKey: XIWJRWNATFNTKL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.04, ALogP 6.89, HBA 6, HBD 0, PSA 53.35, QED 0.3
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: QTUKOVCDDVJCPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.57, ALogP 4.69, HBA 6, HBD 1, PSA 81.2, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)cc2)cc1
InChIKey: BSSBEUPGCPJCBQ-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.43, ALogP 3.85, HBA 5, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)N[C@H]5CCNC5=O)cccc43)c2)cc1F
InChIKey: RIGUJOWUXIZPSG-NRFANRHFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.51, ALogP 3.13, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CCNC3=O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: HATSTKQJUZGEGS-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 576.49, ALogP 3.56, HBA 8, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]cnc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: FAAVFBBBVCMQSM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4)ncc2F)cn1
InChIKey: JONZPWSVTNTRMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.37, ALogP 3.1, HBA 7, HBD 2, PSA 91.45, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(Oc2nc3ccccc3n3cnnc23)c1
InChIKey: KLVSCYLYUYFVBI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.92, ALogP 4.53, HBA 8, HBD 1, PSA 107.71, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MKNAYVRLGXNUMN-KRSIGYQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 143.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCC(=O)NO)(C3)C2
InChIKey: CWIKVVHAHBDBDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.5, ALogP 3.7, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIKey: KDHQCMLLHSZETR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 241.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.71, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3cccc(Cl)c3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: NFSQBRYONHWLAD-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 606.08, ALogP 6.92, HBA 5, HBD 3, PSA 119.75, QED 0.15
Compound (SMILES): CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: FCGVKUNPJHYYTC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 0, PSA 87, QED 0.5
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KFXRRWQDJNJMKE-NYVOZVTQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FPLJXJZXRQDSBL-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 551.62, ALogP 4.2, HBA 10, HBD 1, PSA 129.84, QED 0.31
Compound (SMILES): O=C(CSc1nc2cc(Oc3cccc4ccccc34)ccc2[nH]1)Nc1ccccc1C(=O)O
InChIKey: KKKOPAIRCPQCOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate by spectrophotometric analysis
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 469.52, ALogP 5.94, HBA 5, HBD 3, PSA 104.31, QED 0.26
Compound (SMILES): C=C(CC(O)C(=O)O)C(=O)O
InChIKey: UEBQCRUWROCTOK-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of recombinant human GST-tagged TET2 (1099 to 1936 residues) expressed in Escherichia coli BL21 (DE3)pLysS assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 160.12, ALogP -0.54, HBA 3, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccn1
InChIKey: OAQWGULZVWGJRW-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 3.48, HBA 5, HBD 2, PSA 104.29, QED 0.58
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: RQULTQFGBDUVMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 310.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.41, ALogP 1.62, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): CNCCC(Oc1ccc(Cl)cc1F)c1ccccc1
InChIKey: NGHORBJDHWNWQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.77, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: YTYYKCIOIAMBNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 391.47, ALogP 2.58, HBA 3, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2cccc(C#N)c2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: AEUDTOTYKQGCHM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.5, ALogP 3.12, HBA 8, HBD 3, PSA 139.69, QED 0.38
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-c4cccnc4)c3)c2c1
InChIKey: KHJVEEYUMCWREY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.46, ALogP 5.13, HBA 5, HBD 1, PSA 72.28, QED 0.47
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc(Cl)c2Cl)CC1
InChIKey: XBTXMNZRNGSFCU-PYVLAARDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 412.41, ALogP 4.91, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): COc1ccc(COCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: YZVDYSHZQARKRJ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 291.31, ALogP 2.33, HBA 6, HBD 0, PSA 79.42, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccccc1
InChIKey: DVKQGZOFSIHMCB-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.39, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-OMYKBPHGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1
InChIKey: UHOANONOOFZNKU-SFTDATJTSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.52, ALogP 3.33, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC(CC1(F)CCN(Cc3ccccc3F)CC1)C2=O
InChIKey: YKFYKUYHHMNLFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.45, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-CMLVFNFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2192.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: HCZUIZXNBIJIGF-ATYONWPJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2149.46
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC1=O
InChIKey: ALOPFKCZXACEJT-CRJLRRAZSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1559.9
Compound (SMILES): CN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: MGYWBHIIDZALIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 118.32 nM (pChEMBL 6.929999828338623)
Descriptors: MW 620.72, ALogP 5.38, HBA 7, HBD 4, PSA 153.47, QED 0.19
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3nc(O)cc(N4CCOCC4)n3)c1S2
InChIKey: GRCRUZVQVQWITH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 407.5, ALogP 3.75, HBA 7, HBD 1, PSA 67.71, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CNC1CC1
InChIKey: IJVGFYWKQAXKOP-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 551.69, ALogP 4.34, HBA 5, HBD 3, PSA 103.43, QED 0.39
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccccc3O)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: HZEOHSQNAJNCNO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.99, ALogP 5.08, HBA 6, HBD 2, PSA 105.83, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)CC1
InChIKey: NSTZLLFHPYOWMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells incubated for 16 to 20 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.02, ALogP 2.88, HBA 4, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIKey: WIMMIQQDVUHPDO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 111.67, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: CJEDCLFTHDCOSQ-VHARLCPNSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1495.77
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CCS(C)(=O)=O)CC2
InChIKey: JRKJGZFWWAJSSF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.55, ALogP 3.37, HBA 5, HBD 1, PSA 71.63, QED 0.62
Compound (SMILES): Cn1ncc2cc(-c3cc(OC4CN(C(=O)C5CC5)C4)cc4c3CNC4=O)cnc21
InChIKey: UORJFXLAGZOGLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.44, ALogP 1.88, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C2CCCC2)cc1
InChIKey: ZRVCTSBBSMEKKP-ODVOAZLPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 685.93, ALogP 4.16, HBA 8, HBD 7, PSA 182.88, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc3occ(CNC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: DGYQVPZDHUEMAO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.54, ALogP 5.79, HBA 4, HBD 2, PSA 60.99, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ULIRDGCRHUZAAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 631.64, ALogP 3.28, HBA 10, HBD 1, PSA 131.66, QED 0.31