lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCS4(=O)=O)c3)n2)cc1Cl
InChIKey: YMQOHSDRLLGRKG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 460.95, ALogP 3.28, HBA 8, HBD 2, PSA 123.33, QED 0.57
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O
InChIKey: TZXGWOFUQYJXKR-YAAJFYFJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1290.52
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIKey: PQKXIFMMWHAFDV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 323.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 615.78, ALogP 3.73, HBA 10, HBD 1, PSA 119.05, QED 0.21
Compound (SMILES): O=C(CNc1ccccc1S(=O)(=O)c1ccccc1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: RCYZLPTXMFAJEQ-CVDCTZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.63, ALogP 3.33, HBA 7, HBD 2, PSA 111.29, QED 0.4
Compound (SMILES): CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)C4C(C)=C(C)SC4n4c(C)nnc43)c3nnc(C)n3C2S1
InChIKey: QNXBQQJVFXLLMQ-NTTJYTBOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1138.25
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCC(N(C)C)CC2)cc1OC
InChIKey: DBUUCTYRHBFWBP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.75, ALogP 4.07, HBA 9, HBD 2, PSA 105.84, QED 0.26
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1F
InChIKey: FIPKSKBSAVJROL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.32, ALogP 4.07, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC(C)(CO)S(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1
InChIKey: DLYUQDWNANXUKJ-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 Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 31560 nM (pChEMBL 4.5)
Descriptors: MW 443.57, ALogP 3.26, HBA 6, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIKey: CDSNPCIXSRDFFK-FQDXRFNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccc(F)cc1
InChIKey: VPTKYDCIXVQHIL-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.43, ALogP 2.94, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
InChIKey: JBOPWIXCKGFJSC-CPCREDONSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 902.96, ALogP -1.3, HBA 13, HBD 10, PSA 336.09, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: NHLMQTYQFZMJLT-SMPGCZBJSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human wild-type NNMT assessed as formation of MNA at 0.5 uM using nicotinamide as substrate and SAM as cofactor preincubated for 10 mins followed by substrate addition and measured after 40 mins by by HILIC-MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2051.5
Compound (SMILES): Cc1ncc(-c2nc3c(NC(C)C)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: NYYOAOHKRVOFGH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.58, ALogP 3.96, HBA 10, HBD 2, PSA 109.57, QED 0.42
Compound (SMILES): CCc1ccc2oc(-c3cc(/N=C/c4cccc(C)c4O)ccc3O)nc2c1
InChIKey: ZWFLDUOEZJJQLJ-ZMOGYAJESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 372.42, ALogP 5.53, HBA 5, HBD 2, PSA 78.85, QED 0.46
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncsc3c2)C1
InChIKey: HHROSVVAPDRMPX-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.56, ALogP 3.56, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): Cn1cc(Br)cc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
InChIKey: VIUNKMUOKHJWKD-ANUTTWNQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 636.35, ALogP 1.42, HBA 8, HBD 7, PSA 184.03, QED 0.21
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1
InChIKey: IQHDLMUVJQAUFD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC(N)CC2)c(=O)c2sc(N)nc21
InChIKey: ZHQSUAWBNUUCOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 338.39, ALogP -1.31, HBA 9, HBD 2, PSA 129.24, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1Nc1nccc(C(F)(F)F)n1
InChIKey: ODQJGPRZYNKNSW-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.21, ALogP 2.94, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O
InChIKey: BBNYAJQFXIRAFR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.71, ALogP 5.76, HBA 2, HBD 0, PSA 22, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(Cn5ccccc5=O)nc4)n3)C2)O1
InChIKey: DBUINHDABZZYNT-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.99, ALogP 3.47, HBA 9, HBD 2, PSA 131.34, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-QSEYIEQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor assessed as inhibition constant
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1OC
InChIKey: PMVBHGBQTYIKFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.68, ALogP 6.04, HBA 9, HBD 2, PSA 151.84, QED 0.16
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCCC3)c2n1
InChIKey: KNCHHBZFSUJQNC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1cccc(NC(=O)CCl)c1
InChIKey: IIYIUKHXJRLSGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.92, ALogP 2.36, HBA 7, HBD 2, PSA 108.8, QED 0.4
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C#N)[C@@H]1CCC2=O
InChIKey: OTVWTAHVIWPMER-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.59, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cc(C(=O)O)nn2C(C)C)C1
InChIKey: BXEIFHPPRWYTKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 595.48, ALogP 7.75, HBA 8, HBD 1, PSA 111.97, QED 0.21
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1ccccc1C(=O)O
InChIKey: AWDYDMYZRGIULB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.26, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WAOSPOIMDYAWJV-KBPBESRZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.35, ALogP 2.18, HBA 5, HBD 1, PSA 80.31, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-OZOJFGJPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CCN1CCN(Cc2ccc(/C=C/C(=O)c3ccc(-c4ccc(C(C)C(=O)OC)cc4F)cc3)cc2O)CC1
InChIKey: KEQJPTOEPWXNHE-MKMNVTDBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.64, ALogP 5.51, HBA 6, HBD 1, PSA 70.08, QED 0.22
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: LPIMUOCXLJHHIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 415.93, ALogP 3.67, HBA 6, HBD 3, PSA 108.48, QED 0.57
Compound (SMILES): Cl.Cl.NCCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: LGIMXVBKRNKUOT-ROPHLPQBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 552.69, ALogP 4.59, HBA 6, HBD 3, PSA 105.92, QED 0.42
Compound (SMILES): O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: UXOMPLZNJLWYLM-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.87, ALogP 4.15, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccn5)CC4)c3)n2)cn1
InChIKey: XVVRRZYAUSJKMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.54, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CC(C(=O)C[18F])c2ccccc2Oc2ccccc2)c1
InChIKey: RORJEBIAFYWZOQ-FNNGWQQSSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to mitochondrial TSPO (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 394.44, ALogP 5.36, HBA 4, HBD 0, PSA 44.76, QED 0.49
Compound (SMILES): CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)c2)n(C)c(=O)n3C)c1
InChIKey: QUQTXFIMYFMULC-OGOZKGDESA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Alpha Assay: The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at concentrations from 50 μM to 0.002 μM. Compounds that bind to TRIM24 compete with the PHD-bromodomain of TRIM24 in interacting with the donor bead, and the H3K23ac histone peptide bound to the acceptor bead, which causes a decrease in signal. IC50 values were calculated by using Graphpad PRISM's log(inhibitor) vs. responsevariable slope (four parameters).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1113.33
Compound (SMILES): CN1Cc2c(-c3cccc(CNS(N)(=O)=O)c3)ccnc2NC1=O.Cl
InChIKey: WNCRYZZEHPKTMR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.4, ALogP 1.02, HBA 4, HBD 3, PSA 117.42, QED 0.77
Compound (SMILES): Cc1cccc(OCCNC(=O)n2ccnc2)c1
InChIKey: GOQWSTHKJNXWJE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzain using Z-Phe-Arg-AMC as flurogenic substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 1.83, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): COc1cc([C@@H](O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(CCCO)cc2OC)ccc1O
InChIKey: ALYNPVYOZBYRJK-HXBYHMEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 540.56, ALogP -0.37, HBA 12, HBD 7, PSA 187.76, QED 0.17
Compound (SMILES): COc1ccnc(Nc2nn3c(SC)c(C#N)c(O)nc3c2C#N)c1
InChIKey: ZZHPMCXUYDLUON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.37, ALogP 2.05, HBA 10, HBD 2, PSA 132.15, QED 0.53
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCN3C(=O)C[C@H](N)[C@H]3CCc4cc(F)c(F)cc43)c2)CC1
InChIKey: DPOIJFXKFKKPKB-MYIHVTGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 589.71, ALogP 2.07, HBA 6, HBD 2, PSA 116.05, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: GTBAQTKMASRCMG-RLHFQTHOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His-SUMO tagged SARS-CoV-2 Main protease transfected in Escherichia coli BL21 (DE3) using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 560.69, ALogP 2.23, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GXOLMLOJBNSABS-SWXUPSNXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 539.51 nM (pChEMBL 6.269999980926514)
Descriptors: MW 316.44, ALogP 3.71, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
InChIKey: MSVZBBATVMKDKE-XMHGGMMESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of FLAG-tagged STAT3 (unknown origin) expressed in human NCI-H1299 cells assessed as reduction in DNA binding activity incubated for 20 mins in presence of [gamma-32P]ATP-labeled SIE probe by electrophoretic mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.4, ALogP 4.76, HBA 4, HBD 1, PSA 100.75, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: VKRAHMLGALKGIS-PNHLWVRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 22504 nM (pChEMBL 4.650000095367432)
Descriptors: MW 811.99, ALogP -1.52, HBA 9, HBD 12, PSA 346.69, QED 0.03
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2C1
InChIKey: WVTBYXNBIPASDI-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.25, ALogP 3.5, HBA 2, HBD 3, PSA 82.21, QED 0.56
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZZTMDHKVAHWRKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.52, ALogP 2.35, HBA 6, HBD 2, PSA 79.62, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: UYENEOMCTPEMEI-YFXMMCPQSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 586.73, ALogP -0.15, HBA 12, HBD 7, PSA 201.52, QED 0.11
Compound (SMILES): CCCCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: FZQRBAMCPZQTGZ-LGEIPVOBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.53, ALogP 4.8, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KRPMJXNQHQKNIB-VOTRMNLPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 985.2, ALogP 7.42, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CCCC[C@@]43CO)[C@@H]1CC[C@@H]2O
InChIKey: JCYQXWPILOXZRM-GINZOMEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-OZOJFGJPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-UBWKHRTASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant by FP assay
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2109.47
Compound (SMILES): CC[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NJRBFUHPTKWWBE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 636.85, ALogP 5.44, HBA 7, HBD 2, PSA 102.18, QED 0.12
Compound (SMILES): COC1=NSC2C(=O)c3cccc(O)c3C(=O)C12
InChIKey: AGRCRNUPEOYDNI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate incubated for 10 mins by absorbance based analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 263.27, ALogP 1.46, HBA 6, HBD 1, PSA 75.96, QED 0.72
Compound (SMILES): COc1ccc(-n2nc3c4ccc(C(F)(F)F)cc4[nH]cc-3c2=O)cc1
InChIKey: PCMQRFVEVSSEOT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.31, ALogP 3.85, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1c(F)cccc1-n1ncc2c(-c3cnccc3C)ccnc21
InChIKey: JBSQMDYWCWBCSB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.35, ALogP 3.94, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): Cc1cccc(-c2ccncc2)c1C(=O)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: UDSJXTDBMPJQQF-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.5, ALogP 4.27, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(N)=O
InChIKey: RUKWPZGOHMNXLG-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.86, ALogP 2.56, HBA 5, HBD 2, PSA 94.94, QED 0.68
Compound (SMILES): CCCOc1ccc(NC(=O)Cc2csc(NS(=O)(=O)C3CC3)n2)cc1
InChIKey: AUZBBUOHVOLFGS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.51, ALogP 3.02, HBA 6, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): Cc1n[nH]c2ccc(NC(=O)NCCCn3cncc3C)cc12
InChIKey: DKYWLJLRFMOOCU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.38, ALogP 2.59, HBA 4, HBD 3, PSA 87.63, QED 0.63
Compound (SMILES): CCCCc1nc2c(N)nccc2n1Cc1ccccc1
InChIKey: ZVQXQVYANUQRJK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR-7 (unknown origin) by reporter gene assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.38, ALogP 3.4, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(NC(=O)[C@@H](C)N)c1
InChIKey: SUWVQEJVABTVHL-TXCZRRACSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.51, ALogP 3.63, HBA 4, HBD 3, PSA 93.45, QED 0.71
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@](C)(OC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: QXPUAHZIVOSACH-ZAESVHBDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.61, ALogP 4.98, HBA 6, HBD 1, PSA 71.47, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: BGTJDAUVJGXIPX-XKTPZEMDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1215.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C=O)cc1
InChIKey: BFTIOLJSMRDAPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 30 secs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.46, ALogP 1.4, HBA 7, HBD 1, PSA 129.19, QED 0.64
Compound (SMILES): CC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VFOXVDRHVYHLKJ-JXMROGBWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.49, ALogP 4.86, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(NC1CCN(CCc3ccc(-c4nc(C)no4)cc3)CC1)n2C
InChIKey: SLRIJMFTBPBRJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.57, ALogP 3.84, HBA 9, HBD 1, PSA 98.31, QED 0.4
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCC(NC(=O)[C@H](C)N)c1ccccc1
InChIKey: MZIOPKYZMUVEQS-ULARDTLWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.54, ALogP 3.02, HBA 3, HBD 3, PSA 84.22, QED 0.69
Compound (SMILES): O=c1c(=O)n(C2CCC2)ccn1Cc1cc(-c2ccccc2)on1
InChIKey: QUIMGNRFAJWJJM-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 323.35, ALogP 2.44, HBA 6, HBD 0, PSA 70.03, QED 0.69
Compound (SMILES): CC1(N)CCN(c2nc3cnc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIKey: ARQBTWMLSOITRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 2, PSA 96.61, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: INIFQDJYYWVCDK-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of BTK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.47, ALogP 3.72, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): O=C(NCCO)c1cc(Cl)c(Oc2ncccc2C(=O)N2CCCc3ccccc32)cc1Cl
InChIKey: NKTIVYMIPNDGFE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.36, ALogP 4.5, HBA 5, HBD 2, PSA 91.76, QED 0.54
Compound (SMILES): [2H]c1ccc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)ccc2n1
InChIKey: JRWCBEOAFGHNNU-BNEYPBHNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.36, ALogP 3.21, HBA 7, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIKey: YNGFYVBGKRZQPV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate assessed as inhibition constant
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.01
Compound (SMILES): Cn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(C#N)c1)CC2
InChIKey: OUHFVWVTONSREN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human recombinant CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.9, ALogP 2.68, HBA 6, HBD 0, PSA 71.03, QED 0.65
Compound (SMILES): O=C(NCCCN1C[C@@H](O)[C@H](O)[C@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIKey: NPFQSZWKNSTIRY-MGPQQGTHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate incubated for 40 min
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 339.35, ALogP -0.89, HBA 7, HBD 4, PSA 136.17, QED 0.29
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OC(C)(C)C(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: LTNPDFQEDQPSGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)c1ncc[nH]1
InChIKey: ABABZXRMQLDWSA-RYUDHWBXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 (DE3) RILP codon plus competent cells using Benzoyl-NleKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.45, ALogP -1.42, HBA 6, HBD 7, PSA 191.87, QED 0.09
Compound (SMILES): CCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1.Cl
InChIKey: CEYPPTJOTLBSLZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.34, ALogP 1.61, HBA 7, HBD 2, PSA 128.93, QED 0.73
Compound (SMILES): C=C(F)C(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: VGUNEVRXZWEPOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 450.47, ALogP 3.38, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)cc2n1-c1cc(C(C)(C)O)ccn1
InChIKey: AULWOQPQUKPJMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.58, ALogP 3.73, HBA 8, HBD 2, PSA 88.21, QED 0.42
Compound (SMILES): C[C@]12CCC(=O)C=C1C1OC1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VXUAXLOVFFOKOO-ZDAPDXHPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 38994.2 nM (pChEMBL 4.409999847412109)
Descriptors: MW 300.4, ALogP 3.07, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): Cc1c(C(=O)/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RJSDTPFJUFTRBH-KPKJPENVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.42, ALogP 2.12, HBA 6, HBD 1, PSA 107.94, QED 0.55
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: NHASLWXLZLGRMJ-GQWLDOHISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 306.45, ALogP 3.99, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCCS(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: UIFPYOYIDDHFIZ-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.49, ALogP 1.92, HBA 7, HBD 1, PSA 90.45, QED 0.79
Compound (SMILES): O=C(CCCCN1CCc2c([nH]c3ccccc23)C1)Oc1ccc(/C=C2/CCc3nc4ccccc4c(=O)n32)cc1
InChIKey: IKSPKQMIFJHYGU-FLFQWRMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 20 mins by by Ellmans method
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 544.66, ALogP 5.96, HBA 6, HBD 1, PSA 80.22, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H]1NCCc2ccccc21)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: UZWPDKNHCSDOGF-JRADREEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 974.23, ALogP -2.58, HBA 13, HBD 15, PSA 396.61, QED 0.02
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1
InChIKey: PTTIGZHWNGKYAO-BPNDGJTPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 461.95, ALogP 1.56, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)c1
InChIKey: NDDDDGZDKSZIDH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 366.42, ALogP 3.41, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(OC(F)(F)F)c4)ncnc3n(C)c2=O)CC1
InChIKey: YRPCJLIBDYRBGR-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.5, ALogP 4.13, HBA 7, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2cnn3ccc(NCc4cccc(F)c4)nc23)CC1
InChIKey: AHSFWCDXKANAOR-QAQDUYKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.45, ALogP 3.17, HBA 6, HBD 2, PSA 80.55, QED 0.67
Compound (SMILES): Cc1nc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c[nH]1
InChIKey: WWLXBPDKDOVUPW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of human recombinant CXCR4 expressed in THP-1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.52, ALogP 3.41, HBA 3, HBD 1, PSA 35.16, QED 0.84
Compound (SMILES): O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: BGKNODSVVKCLBP-HSALFYBXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.48, ALogP 2.62, HBA 5, HBD 2, PSA 115.22, QED 0.7
Compound (SMILES): NC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1coc(-c2ccnc(C3CC3)c2)n1
InChIKey: ZJUMDJBAUGJFRE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.45, ALogP 2.51, HBA 8, HBD 2, PSA 138.16, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(Nc2ccccc2-c2nnn[nH]2)cc(C(F)(F)F)c1
InChIKey: NATAYMPNRLKDFX-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Partial agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.26, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): CCOC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)OCC)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: SBCWRFKTDBHIPU-TXOOBNKBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.53, ALogP 3.49, HBA 8, HBD 4, PSA 185.4, QED 0.3
Compound (SMILES): O=C(c1ccccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: GTYCVUUFYRQPMJ-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.47, ALogP 3.96, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CCCCNNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SKZFNTOJPSTVDI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 (395 to 498 residues) by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.37, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)n1C
InChIKey: WRGAQJJZQRWVPY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cncc(C)c3)cc21
InChIKey: IGSWZDNMEZCXJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(=O)n(Cc2cccc(F)c2)n1
InChIKey: QPKCXBGSNGIBLK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.34, ALogP 2.05, HBA 8, HBD 1, PSA 120.02, QED 0.54