lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)NCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: VUDUWIKBIGIWGO-COEBYPNMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) using FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 as substrate incubated for 4 hrs by fluorescence polarization competition assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 1411.86
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)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: IAJUDDNMGIAOGZ-XRVGGGAJSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CCCC(C)(C)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIKey: YVBNZWCHBLVPFR-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 575.71, ALogP 9.41, HBA 7, HBD 0, PSA 83.95, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)CCCCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1
InChIKey: XHPISEAWDJUFSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 527.02, ALogP 6.41, HBA 6, HBD 1, PSA 90.02, QED 0.22
Compound (SMILES): CCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: OVRGFQSWLQVIHB-NDRJJFPVSA-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 = 8994.98 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.48, ALogP 5.55, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(O)c3)nc2O)n1
InChIKey: PHMUGUCZMYTDNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.32, ALogP 1.89, HBA 8, HBD 2, PSA 96.95, QED 0.76
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C[C@H]2C=C[C@H](C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)CC(=O)O1)OO2
InChIKey: DOHISILMGRURNG-KIUKYKQOSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1a in rabbit Sarcoplasmic reticulum assessed as inhibition constant in presence of [gamma-32P]ATP and calcium ionophore A23187 by by coupled enzyme assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.78, ALogP 3.63, HBA 11, HBD 3, PSA 142.37, QED 0.2
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3cccs3)n[nH]c2N1
InChIKey: HHNWMCWWMWUTIC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 303.26, ALogP 2.23, HBA 4, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN(C)C
InChIKey: NDWASPGYYRUKEL-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 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.75, ALogP 4.82, HBA 9, HBD 1, PSA 115.81, QED 0.21
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN4CCC(CC5Cc6cc(OC)c(OC)cc6C5)CC4)c3C(C1)C2.Cl.Cl
InChIKey: BZZZZMGPPRYDDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 614.27, ALogP 8.61, HBA 5, HBD 1, PSA 46.62, QED 0.18
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(OC2CCCCC2)CC(C2CCOCC2)O3)cc1
InChIKey: BARZABZYYZTXIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 5907 nM (pChEMBL 5.230000019073486)
Descriptors: MW 555.78, ALogP 7.07, HBA 5, HBD 0, PSA 65.07, QED 0.33
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(Cl)cc3c2C)C1
InChIKey: SXGFWRYUSCXMAY-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.9, ALogP 3.43, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(OCc3nc4cc(C)ccc4o3)c2c1
InChIKey: PMDLSPDJDYHWBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 4.58, HBA 5, HBD 0, PSA 57.38, QED 0.55
Compound (SMILES): COCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F
InChIKey: PVTRYMNBUCBYEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 570.94, ALogP 6.29, HBA 4, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): COC(C(=O)Cc1cnc(NC2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1
InChIKey: RBHVIJKRBBVPOP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS in human PC-3 cells using glutamine as substrate by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.5, ALogP 3.42, HBA 10, HBD 1, PSA 102.36, QED 0.48
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1O
InChIKey: DCZOFUZQBABTJT-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.55, ALogP 2.94, HBA 5, HBD 2, PSA 67.25, QED 0.56
Compound (SMILES): NCc1cccc(CNc2ccc(C(N)=O)cn2)c1
InChIKey: WXURPGONLMDDHC-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.31, ALogP 1.25, HBA 4, HBD 3, PSA 94.03, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1C(N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to his-tagged wild type c-MET (1050 to 1346 residues) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: IPMPKASHGHNCGO-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.35, ALogP 3.72, HBA 6, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1
InChIKey: NHNZJVAEHOCOHY-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 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 509.4, ALogP 5.75, HBA 7, HBD 0, PSA 77.42, QED 0.31
Compound (SMILES): COc1cccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)c1
InChIKey: ZRVJXOLNOGRHKM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 26.82 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.59, ALogP 5.52, HBA 8, HBD 1, PSA 59.51, QED 0.42
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN1CCCC1
InChIKey: IKIKZCVJFFAQKZ-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 = 559.8 nM (pChEMBL 6.25)
Descriptors: MW 616.76, ALogP 4.55, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C#N)c2)c2cc(C)[nH]c2c1=O
InChIKey: BQAKOVGAYWUDIT-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP 3.23, HBA 5, HBD 1, PSA 91.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(=S)Nc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OQOQKNZFRFFKNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.03, ALogP 5.66, HBA 5, HBD 2, PSA 72.36, QED 0.34
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: AGULKNIKZOLEFC-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 568.73, ALogP 4.76, HBA 10, HBD 2, PSA 104.34, QED 0.31
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](OO[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OXYPMEIJNWCJNF-UCSUVLOISA-D
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) incubated for 18 hrs by fondaparinux assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1691.74
Compound (SMILES): CC(C[C@H](C)C(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DNTJEWIAGFGJKP-GXPVXDPRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.61, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(CCCCCCNCc1ccc(F)cc1)NO
InChIKey: SJHLXQGXRUFBKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 268.33, ALogP 2.37, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CCN(CC)c1nc2cc(F)c(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: CVFVCWWTTQCZRK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.86, ALogP 4.72, HBA 5, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): Cc1ccc(N/N=C2\C(=N)N(c3ccc(S(N)(=O)=O)cc3)N=C2N)cc1
InChIKey: LHJHSVYCWBHMQI-IKHKOTCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by EIA kit method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.43, ALogP 1.18, HBA 7, HBD 4, PSA 150.02, QED 0.6
Compound (SMILES): CSc1cc(-c2cnc(N)c(OC(F)F)n2)nc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: XYWGNKCGTAROOP-YUMQZZPRSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.4, ALogP 1.82, HBA 9, HBD 1, PSA 99.28, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1
InChIKey: BKJCLHFYGLDIJR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 508.82
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCC(C)(C)O)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: QZQBGNSOHKJTFF-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.52, ALogP 4.01, HBA 7, HBD 1, PSA 80.21, QED 0.68
Compound (SMILES): CCN1C(=O)N2CC(C)(C)CN=C2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: XVZKBSVMFLLHJI-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.48, ALogP 3.06, HBA 4, HBD 1, PSA 77.9, QED 0.87
Compound (SMILES): C[C@@H]1CCN(C(=O)Cn2cnnn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: MYAASZBFDPOUNO-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.4, ALogP 0.3, HBA 8, HBD 2, PSA 130.38, QED 0.52
Compound (SMILES): CCOc1cc2ccccc2nc1N
InChIKey: APPNGFVNYPJAEQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 188.23, ALogP 2.22, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cn1
InChIKey: CSXPKHMTZGKCRO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.46, ALogP 3.53, HBA 5, HBD 2, PSA 109.25, QED 0.48
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](CO)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: MDZCVSJGYQSCCO-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.54, ALogP 5.07, HBA 5, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: CMXUWUGBGXEFFR-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RHKKFRZLJMEYJD-OLHHIOOASA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE expressed in insect cells by fondaparinux assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1787.48
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2)c1cccnc1
InChIKey: HFPFVQUHOLZNTG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.52, ALogP 4.59, HBA 4, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)ccc1O
InChIKey: YZYCBGVBHDTCDM-NCZFFCEISA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.36, ALogP 5.25, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIKey: IFMMVHLTGHKTQC-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 699.9, ALogP 5.63, HBA 10, HBD 2, PSA 144.91, QED 0.16
Compound (SMILES): Cc1ccccc1C(=O)N(C)c1ccccc1
InChIKey: BLVWIUIAWUKQQH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV2 main protease using Mca-AVLQ-SGFR-K as substrate by Fluorescence microplate reader assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 225.29, ALogP 3.27, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: INWVJWPBTDOMDN-CWFLQFPQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.16, ALogP 9.87, HBA 10, HBD 4, PSA 169.05, QED 0.03
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)NCC)c2)c1=O
InChIKey: MUSLOIQMAFGEQN-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.52, ALogP 0.76, HBA 7, HBD 2, PSA 102.36, QED 0.67
Compound (SMILES): O=C(O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIKey: JMAVXVQURYYMGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-RORgamma DBD expressed in HEK293 cells measured after 24 hrs by ligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.53, ALogP 5.22, HBA 5, HBD 2, PSA 76.9, QED 0.36
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccncc5)CC4)ncnc13)CCCCC2
InChIKey: UNGRUSULKAQDEF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 401.52, ALogP 2.79, HBA 7, HBD 0, PSA 73.87, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1C1CCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RJSPUDYHVAJALL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 336.4, ALogP 3.34, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIKey: BXWXSFGWBFZMJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.95, ALogP 5.73, HBA 4, HBD 1, PSA 76.51, QED 0.43
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C(C)(C)c3ccccc3)CC2CN(C)C)c1
InChIKey: JBVQYICGTBGXBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 200.2 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.56, ALogP 3.27, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): C[C@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: UEKLMEOMMDQNEQ-WBAXXEDZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): CCC1=C(C)NC2=C(C#N)C(C)=CC2C1=O
InChIKey: OACFJJZQWRYAJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using H3K4me3 as substrate by MSD ELISA analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 214.27, ALogP 2.2, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccn(-c2cccc(C(=O)O)c2)n1
InChIKey: DCECHLYETZYWFB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) by HTFR assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 472.33, ALogP 6.23, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): CCCO[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: KLANKRDDKYTZGD-ZLWSLIOBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.5, ALogP 4.49, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: WFZUDDFKDDQSCZ-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 578.54, ALogP 3.45, HBA 10, HBD 1, PSA 113.16, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1CCN1CCOCC1
InChIKey: FZPJWTKNHTWUFP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.45, ALogP 0.61, HBA 9, HBD 2, PSA 117.09, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)c2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)cn23)c1
InChIKey: UMGLYCRUSSTHEI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 465.54, ALogP 3.15, HBA 9, HBD 1, PSA 98.06, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: XNFHOADGJQRTPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.48, ALogP 2.17, HBA 8, HBD 1, PSA 108.39, QED 0.5
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LQBVXWVKJXJFSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 538.98, ALogP 6.07, HBA 4, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CC/C=C/C(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: HSYIWWQJJCYSMC-VMPITWQZSA-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 = 122.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 460.54, ALogP 3.86, HBA 7, HBD 2, PSA 123.04, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1
InChIKey: WVGFEAZBORBGFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.53, ALogP 5.03, HBA 7, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1
InChIKey: KSQSHZHRYLLNCV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 563.9
Compound (SMILES): Cc1ccc(CC[C@@H]2C[C@@]3(C)C(=CC2=O)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIKey: ANBPKVJPEXOLMJ-NEKODSHDSA-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 = 38815.04 nM (pChEMBL 4.409999847412109)
Descriptors: MW 404.59, ALogP 6.25, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)CC(=O)O)cc1Cl
InChIKey: CLTUTZGDSOQRBK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.27, ALogP 4.09, HBA 5, HBD 2, PSA 93.33, QED 0.61
Compound (SMILES): CCCCN1Cc2c(nc3ccccc3c2-c2ccccc2)C1=O
InChIKey: JCURBOJTFJXHQR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex membrane incubated for 120 mins by liquid scintillation spectrometer method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.66, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): N#Cc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: CZPAIZKCGQCIOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.31, ALogP 1.95, HBA 5, HBD 2, PSA 107.77, QED 0.9
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(C2C=C3N=C(c4ccc(F)cc4)C=CN3N2)cs1
InChIKey: GVNUZZFMGGXPMN-OZBJMMHXSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 462.47, ALogP 4.68, HBA 5, HBD 2, PSA 56.73, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1ccc(OC)c(OC)c1
InChIKey: VNMUKEWBYJPDPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 51760 nM (pChEMBL 4.289999961853027)
Descriptors: MW 522.73, ALogP 7.51, HBA 6, HBD 0, PSA 52.93, QED 0.12
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)N1C[C@@H](C)O[C@@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: NYOZUGKYICQHJI-SZPZYZBQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of PXR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.8, ALogP 4.93, HBA 7, HBD 1, PSA 110.18, QED 0.41
Compound (SMILES): O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[SH](=O)(O)O.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: VDCDXVFHPXELRB-LMIFLAFGSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) using fondaparinux as substrate incubated for 18 hrs by fluorescence plate reader analysis
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1307.09
Compound (SMILES): Cc1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)n[nH]2)cc(C2CCCC2)c1
InChIKey: ZOXVLQJLCGPMJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.56, ALogP 3.88, HBA 4, HBD 2, PSA 78.09, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)CCl)[C@@H](C)O
InChIKey: JCZQUKHTRBNGJU-ASIFKIKJSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Binding affinity to wild type recombinant Staphylococcus aureus SrtA using Dabcyl-Gln-Ala-Leu-Pro-Glu-Thr-Gly-Glu-Glu-Edans as substrate by FRET assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 567.08, ALogP 1.5, HBA 7, HBD 4, PSA 154.14, QED 0.26
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: DFGGAQAOLRNLLF-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 399.47, ALogP 3.15, HBA 6, HBD 3, PSA 108.48, QED 0.59
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4NCC(F)(F)F)ccnc32)cc1
InChIKey: UKLIVANDMDXUBH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.33, ALogP 3.99, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCOCC2)cs1
InChIKey: KNLYGYPBXBRBRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by fluorimetric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.39, ALogP -0.42, HBA 7, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4cc(F)cc(F)c4)cc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: SYPSNHVROPAHLA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.45, ALogP 5.95, HBA 6, HBD 1, PSA 109.94, QED 0.28
Compound (SMILES): CC(C)CCN(c1nc(C#N)nc(N2CCOCC2)n1)C(C)c1ccc(F)cc1
InChIKey: HKAAZJHKEGWKSI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.49, ALogP 3.33, HBA 7, HBD 0, PSA 78.17, QED 0.71
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-NOCHOARKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): O=C(c1ccccc1-c1ccncc1)N1CCC(O)(Cc2ccccn2)CC1
InChIKey: IYZKEZCGMBARID-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.46, ALogP 3.35, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccc(OC)cc1
InChIKey: FBCCDODDYQJZIL-RLZZJFGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 574.68, ALogP 7.09, HBA 5, HBD 0, PSA 68.2, QED 0.36
Compound (SMILES): CCCN(CCC)c1ncnc2c(OC)c(OC)c(OC)cc12
InChIKey: XWXKVYZPSGKFIC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.41, ALogP 3.28, HBA 6, HBD 0, PSA 56.71, QED 0.74
Compound (SMILES): Cc1c(NC(=O)c2nc3c(s2)CNCC3)cc(F)cc1-c1ccc2c(c1)OCCO2
InChIKey: CKCFWYWURZCHCZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 425.49, ALogP 3.93, HBA 6, HBD 2, PSA 72.48, QED 0.67
Compound (SMILES): COCC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: DAAFRPNNICESHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.49, ALogP 2.3, HBA 8, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)cc3OC)C2)cc1
InChIKey: CTMZPZBBZXHJDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CC1(C)CN(C(N)=O)c2cccc(F)c2N1Cc1ccccc1
InChIKey: VESNAPVNJJJWHH-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: GAKQZNAEBWMDRH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.52, ALogP 4.87, HBA 6, HBD 0, PSA 72.88, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)CC2)cc1
InChIKey: FKRIWEMPRCOAKX-GORDUTHDSA-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 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.45, ALogP 2.54, HBA 5, HBD 1, PSA 102.06, QED 0.85
Compound (SMILES): CC(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: YDHXRLTVJSNRDQ-ARIINYJRSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 621.8, ALogP 4.02, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1C(F)(F)F
InChIKey: LVGMHIICQRJDOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.39, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(N)nc(N)nc2Cl)cc1
InChIKey: AZRBCHGVPLQUAV-FMQUCBEESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.73, ALogP 2.67, HBA 7, HBD 3, PSA 131.64, QED 0.59
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c(C2C=C(CO)C3CC2C3(C)C)c(OC)c1
InChIKey: REAOHZUTYXLMNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 binding to CB2 receptor in human COS-7 cells
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.58, ALogP 5.85, HBA 3, HBD 1, PSA 38.69, QED 0.57
Compound (SMILES): CC(C)(C)COCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UOILAQATIAPDMP-LXTVHRRPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of human GBA2 over-expressed in HEK293T cells using 4-methylumbeliferone as substrate incubated for 1 hrs by FluoPol-ABPP assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 319.44, ALogP -0.02, HBA 6, HBD 4, PSA 93.39, QED 0.47
Compound (SMILES): O=C(NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: KKXACMSBOFNYTN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 422.32, ALogP 5.78, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CC1C(N(C)c2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: XATXSOHBFBBSGI-UHFFFAOYSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.37, ALogP 4.19, HBA 5, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): O=C(CCCCCCNc1nc2ccccc2nc1-c1nc2ccccc2o1)NO
InChIKey: UPTYYNWPPBPUMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.46, ALogP 4.31, HBA 7, HBD 3, PSA 113.17, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccn2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: HJPPIRCRVNMSQH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCCCCCC(=O)NO)cc1
InChIKey: GAZWXVIVAKKMPK-QGOAFFKASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant GST-tagged HDAC1 incubated for 20 mins by HDAC Glo assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.4, ALogP 2.38, HBA 5, HBD 3, PSA 100.02, QED 0.25
Compound (SMILES): C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3ccc(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: FNUVMRFTQPUSRK-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.99, ALogP 2.12, HBA 10, HBD 3, PSA 157.6, QED 0.33
Compound (SMILES): O=C(NO)C(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1ccccc1F
InChIKey: OCFQCWKQTHPOBR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.35, ALogP 5.15, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): Cl.N=C(N)N/N=C\c1ccc(-c2cccc(-c3ccc(/C=N/NC(=N)N)cc3)c2)cc1
InChIKey: ZSJPUASDIZJEIY-IJNTWREGSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.47, ALogP 2.65, HBA 4, HBD 6, PSA 148.52, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)cc1
InChIKey: XTGQLLNXJPAVEA-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.33, ALogP 1.21, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): Cc1cc(OCc2cn(Cc3ccc(F)cc3)nn2)c(C=C2C(=O)NC(=S)NC2=O)cc1Br
InChIKey: TZPYCSDVOXOZSX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 20 mins by microplate reader analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 530.38, ALogP 3.03, HBA 7, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)CC5)CC2)c1
InChIKey: BFGOZASAFXOVMV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) in presence of ATP at 200 uM
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 494.57, ALogP 2.68, HBA 7, HBD 3, PSA 126.23, QED 0.45
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7Cl)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: STOXMODKKUOXQM-VZHCALMGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 711.34, ALogP 8.84, HBA 6, HBD 0, PSA 76.15, QED 0.23
Compound (SMILES): Cn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1Br)=C2
InChIKey: NSOFLDDEIGBZAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.14, ALogP 5.02, HBA 1, HBD 0, PSA 7.94, QED 0.49
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: JWMWJLNRQHUPDN-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.56, ALogP 5.7, HBA 4, HBD 1, PSA 76.37, QED 0.37