lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZTIOUXLXUPBWIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.76, ALogP 6.69, HBA 3, HBD 2, PSA 75.95, QED 0.32
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: ARMBUJXOOKDEKK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.56, ALogP 5.13, HBA 5, HBD 1, PSA 77.4, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCCc2ccccc21
InChIKey: UFRCISNUORYMOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.36, ALogP 4.45, HBA 4, HBD 0, PSA 76.59, QED 0.52
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(Cc2nnn[nH]2)c1
InChIKey: PSVAFBCNJWLGIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human lympho-monocytes suspension assessed as reduction in LPS-induced PGE2 production pre-incubated for 30 mins before LPS stimulation for 24 hrs by EIA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.75, ALogP 3.64, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Fc1ccccc1C[n+]1cccc(Cn2c3c(c4ccccc42)CCCC3)c1.[Cl-]
InChIKey: HSASKILZQALWBZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 67690 nM (pChEMBL 4.170000076293945)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-WMZHIEFXSA-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 by microbeta scintillation counting method
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1F
InChIKey: LCBKYPGZLSAFPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.17, ALogP 2.73, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: NWCJFFVVKMNHIE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.48, ALogP 3.02, HBA 6, HBD 1, PSA 95.74, QED 0.46
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CC2)c2ccccc21
InChIKey: RUVOTMIQRRZLBW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 21580 nM (pChEMBL 4.670000076293945)
Descriptors: MW 391.43, ALogP 4.07, HBA 5, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(OC2CC2)c(Cl)c1
InChIKey: KFKDWESICZADKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 225.67, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](C3OCCCO3)C2)c1
InChIKey: RALCEFHEAUSKEE-HOTGVXAUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.48, ALogP 2.18, HBA 8, HBD 1, PSA 94.92, QED 0.68
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC12CCCCC2
InChIKey: ZCDZPWJYQAZKED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.47, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): Cc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: OCDZWKNOLDBYHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 204.3, ALogP 2.58, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: MNGGGBQXJDLEQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 4.95, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cc(F)ccc34)c12
InChIKey: SGNGGKVUNHVKCH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): COC(=O)[C@@]1(O)C[C@@H](C)O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C5=CC(=O)OC5)[C@H](O)C[C@]34O)[C@@]2(C=O)C[C@H]1O
InChIKey: OJGUIXISQUSGBB-VLWFZNFNSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 578.66, ALogP 0.79, HBA 11, HBD 4, PSA 169.05, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C#N)c3)nc3ccccc23)cc1O
InChIKey: WROFPAOOPRLSQD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 368.4, ALogP 4.63, HBA 6, HBD 2, PSA 91.06, QED 0.55
Compound (SMILES): CC(=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIKey: CZVCQXLWYJTEDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 283.08, ALogP 2.46, HBA 4, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: QNHCTMQBLHQUKH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KXZIWYAAHYTRNR-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 436.49, ALogP 3.44, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CN(CCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: DZKQLQVIZFRZDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 302.8, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UGXQTEANJMFREO-HUZZHFCNSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 912.95, ALogP -1.81, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): CN1CCc2cc3c(cc2[C@@]12C(=O)c1ccc4c(c1[C@@H]2O)OCO4)OCO3
InChIKey: BQZZTMXCHPNTCL-PMACEKPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 1.76, HBA 7, HBD 1, PSA 77.46, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCCC3Cc3ccccc3)nccc12
InChIKey: IXAKWBUXXOLWDC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.46, ALogP 4.94, HBA 3, HBD 1, PSA 41.15, QED 0.56
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(C)cc1
InChIKey: JACKURVBTCWBPA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 493.52, ALogP 4.3, HBA 7, HBD 3, PSA 126.07, QED 0.19
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4O)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4O)cc23)cc1
InChIKey: VEMHRCFRUDDASQ-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 660.73, ALogP 7.08, HBA 6, HBD 6, PSA 154.96, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)C#Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: MFUJENNOOPDNPH-GUBAZUDTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Antagonist activity at human TACR2 expressed in CHOK1 cells assessed as substance P-induced beta-arrestin recruitment pre-incubated for 30 mins before substance P stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 885.07, ALogP 2.71, HBA 10, HBD 2, PSA 192.04, QED 0.17
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@@H](O)C3)c(=O)n2C)cn1
InChIKey: KQVBMIJXOAYEIU-GASCZTMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.43, ALogP 2.93, HBA 7, HBD 1, PSA 82.17, QED 0.56
Compound (SMILES): Cc1cc(-c2cc(Cl)cc(Cl)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: CLEYUGQORIJGAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.37, ALogP 7.43, HBA 5, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: TYGZNGFFKJJPJQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 558.61, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: GXEWWEPRKCMGJF-NXUCNJKMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 926.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 835.06, ALogP -1.56, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIKey: JSZMPNBCMSNMSV-UHFFFAOYSA-N
Target: Inhibitor of growth protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H160
Assay: Binding affinity to 15N-labeled GST-tagged ING2 PHD finger domain (212 to 264 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3) pLysS cells by NMR Spectroscopy method
Measurement: Kd = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 863.88, ALogP 3.42, HBA 13, HBD 9, PSA 327.5, QED 0.08
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: YMKWZBLERUQBAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.97, ALogP 4.59, HBA 6, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: NWVUYWNPEZVRNH-QGZVFWFLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): C=CCNC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: USADAECDBFCBNF-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 1.02, HBA 4, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCN1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: HQZODOYUFSFBBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.08, HBA 6, HBD 0, PSA 58.29, QED 0.73
Compound (SMILES): CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1
InChIKey: VUXBZLRWSUXXKG-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.52, ALogP 5.03, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): O=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: RXHHBOYVUZRGMI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.51, ALogP 4.53, HBA 6, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: BELJRIAYBUZAEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 415.27, ALogP 3.85, HBA 4, HBD 0, PSA 70.4, QED 0.76
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)[C@@]2(CO)[C@@H](O)CC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIKey: UOHAIGUHZQBAJY-YHQLGFJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 44380 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.75, ALogP 4.83, HBA 6, HBD 3, PSA 104.06, QED 0.35
Compound (SMILES): CC1(C)C(O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2Br)S1(=O)=O
InChIKey: DTFNAEDFDOYSRL-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 435.7, ALogP 4.63, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O)[C@]3(CC[C@@H]21)CO3
InChIKey: JLNKRLINVQCRAG-SFQQMKOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.7
Compound (SMILES): CC(=O)c1cc2ccc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
InChIKey: YSSFPEIUDLERSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.73, ALogP 5.17, HBA 10, HBD 1, PSA 116.32, QED 0.12
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](CC3CCCCC3)cc1C(C)=O)C2=O.[I-]
InChIKey: OGBZZEHCRVYAPW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.55, ALogP 4.75, HBA 3, HBD 0, PSA 47.25, QED 0.51
Compound (SMILES): O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: SAKJAQCRZKYULA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.49, ALogP 6.54, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1)C(C)C
InChIKey: JTWIYMAFEITWBP-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.64, ALogP 3.31, HBA 7, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C(c1ccccc1)c1ccccc1
InChIKey: PCCRSEBWEGGETI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508-del mutant (unknown origin)
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.95, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1B(O)O
InChIKey: FKCMADOPPWWGNZ-MQWKRIRWSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 214.07
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)Nc3ccc(C4(O)CSC(=S)N4Cc4cccnc4)cc3)cc2N1
InChIKey: MJNXHIVOCISYDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.64, ALogP 2.89, HBA 8, HBD 3, PSA 120.86, QED 0.41
Compound (SMILES): CCC1Oc2c(Br)cc(Cl)cc2C2CC(C)=NN2C1=O
InChIKey: GMUBTUZIZDTPNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 357.63, ALogP 3.92, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(Br)cc1
InChIKey: GRLWSSLKLUKTBY-UHFFFAOYSA-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 for 20 mins
Measurement: IC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): NCCc1nc2ccc(F)cc2[nH]1
InChIKey: DXRBTOABNFRJTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 548000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 179.2, ALogP 1.2, HBA 2, HBD 2, PSA 54.7, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: FRCRMQRDDHQKDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 490.51, ALogP 3.76, HBA 5, HBD 1, PSA 78.53, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: IMOPFJJATPPZRX-VLOLPVCOSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 355.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1125.35
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1CN(C)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: KGSSQOGOHYSHQF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 31540 nM (pChEMBL 4.5)
Descriptors: MW 468.6, ALogP 5.05, HBA 5, HBD 2, PSA 66.31, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XFNDSDNMDLOINV-DHAHCLNRSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1487.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIKey: CRMIZQZMHWKLKM-KCSSXMTESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 40.22 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.57, ALogP 6.57, HBA 9, HBD 3, PSA 160.56, QED 0.1
Compound (SMILES): COc1cc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2cc1OC
InChIKey: RKKAAKVIUVYFTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.57, ALogP 4.52, HBA 7, HBD 3, PSA 111.05, QED 0.18
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCC4CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FWIBVRVAQMRAHT-KDUVOJEOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 475.97, ALogP 3.26, HBA 7, HBD 3, PSA 100.74, QED 0.38
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2nc(COc3c(F)cccc3Cl)ccc2O1
InChIKey: OHOBLLREPLZUKR-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused DBD RORgammat LBD (unknown origin) expressed in HEK293 cells assessed as coactivator recruitment incubated for overnight in presence of ursolic acid by luciferase reporter gene Assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 516.9, ALogP 5.45, HBA 5, HBD 0, PSA 68.73, QED 0.42
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: NQVLXXVFNQHZKR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1Cc1ccc(F)cc1
InChIKey: VYZAJBMQMQQCQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 325.39, ALogP 2.34, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12
InChIKey: VJULIXKPYBIXJW-XGIAQDQTSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 401.59, ALogP 6.63, HBA 2, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): COc1ccc2c(Oc3ccc(OCCN(C)C)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: CSQPSDVSZMWCHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.48, ALogP 5.34, HBA 6, HBD 0, PSA 61.14, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YWWAIYPSKRSMGH-SNAWJCMRSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 262.29, ALogP 1.57, HBA 4, HBD 2, PSA 83.05, QED 0.8
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2ccc(C(F)(F)F)cc12
InChIKey: CFQJELYFWIPTPL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.45, ALogP 4.58, HBA 4, HBD 2, PSA 54.18, QED 0.67
Compound (SMILES): Cc1ccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1
InChIKey: UMPFGCUHJPFUDG-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 338.5, ALogP 2.65, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccn3)nn2)cc1
InChIKey: JPYUYFYRGAKWHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 329.34, ALogP 0.54, HBA 7, HBD 1, PSA 120.83, QED 0.7
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)nc12
InChIKey: ACFLSTWPZCAEMB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1ccc(OC(F)(F)F)cc1
InChIKey: LBRBSHUBQCGPOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 581.6, ALogP 6.68, HBA 9, HBD 2, PSA 90, QED 0.21
Compound (SMILES): CCCCC1Oc2cc(-c3c(C)noc3C)ccc2NC1=O
InChIKey: MNUNKYOPBHAENK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.36, ALogP 3.85, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: JRRTZJFVPFHUFV-OPMJYIBYSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.58, ALogP 5.13, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(Cc5ccccc5)[nH]c4c3)nc12
InChIKey: ONGOCTRDDWOFAS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 3.88, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
InChIKey: NYFVZSHCDXRFCO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 369.46, ALogP 3.65, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): Cc1ccc2nc(C(=O)c3ccc(F)c(O)c3)ccc2c1
InChIKey: DIBIPWTWYDLKIZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 281.29, ALogP 3.62, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): COC(=O)[C@H]1CCCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1
InChIKey: SJZMJWUUGMTSTA-AWEZNQCLSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.4, ALogP 2.26, HBA 5, HBD 0, PSA 68.61, QED 0.63
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(CCC(=O)O)c1
InChIKey: JEBUDZMDMOLZAE-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.75, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TZRVMOGDHOAVRQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.27, ALogP 3.48, HBA 4, HBD 4, PSA 120.52, QED 0.54
Compound (SMILES): CC(C)C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)CC4
InChIKey: KBUDRRPKSYYYAG-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.48, ALogP 5.45, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): C=CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)CCC[C@]12C
InChIKey: XVGVVMUDYCUDFM-VMKNJNNYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25D3 from C-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli BL21 (DE3) after 16 hrs by radioligand binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.59, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CCCC4)CC3)s2)cc1
InChIKey: IULFORWLKGQXTQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.61, ALogP 4.09, HBA 7, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)c1ncccc1C2=O
InChIKey: PAKVDMXZHDSARH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 448.43, ALogP 4.32, HBA 8, HBD 1, PSA 124.8, QED 0.36
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)cc1
InChIKey: VBUCAAQVTLWTNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CC1CCCCC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: RNLVYINGLBPILI-UHSQPCAPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.71, ALogP 4.47, HBA 5, HBD 2, PSA 43.43, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: MHIYRMIXNPPNJB-AXRSMUBWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1172.48
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: AHBZRNHYXZOOBT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.45, ALogP 2.59, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): Cc1nc2c(-c3ccc(Br)cc3)nc3ccc(Cl)cc3c2c(=O)n1CC(=O)O
InChIKey: HQQAQBYPKAZWPK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.7, ALogP 4.42, HBA 5, HBD 1, PSA 85.08, QED 0.46
Compound (SMILES): CN(C(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: JECHBTRAPARMGI-GFTKVEOVSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 920.16, ALogP 7.16, HBA 11, HBD 2, PSA 165.7, QED 0.09
Compound (SMILES): CC(C)COc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: RDEOBMAAGRWHOY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 401.2, ALogP 3.52, HBA 4, HBD 2, PSA 71.69, QED 0.75
Compound (SMILES): N=C(N)NCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: JNYPLTGIECZZLJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.46, ALogP 2.69, HBA 4, HBD 4, PSA 90.06, QED 0.32
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5C(F)(F)F)c4)s3)ccc2C1=O
InChIKey: BIPBZMARRXLTOF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 529.57, ALogP 5.88, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: OFNCLUUKLCIWJV-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.37, ALogP 4.86, HBA 6, HBD 1, PSA 49.75, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC(=O)OCC[C@@H]2C=C[C@]3(C(=O)O)[C@@H](CC(C)=C[C@H]3/C=C(\Cl)c3ccc(C(=O)O)cc3)C2)cc1
InChIKey: RZKYZUOJBSZVJQ-MFWMJVLBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 578.06, ALogP 7.04, HBA 5, HBD 3, PSA 130, QED 0.22
Compound (SMILES): C[C@H](NC(C)(C)CN(C)C(=O)C1(C(N)=O)CC1)c1ccccc1
InChIKey: IJZYLZBWNRMWRV-ZDUSSCGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.43, ALogP 1.84, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DLCUOANMQWMLPN-XLNRJJMWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457, ALogP 5.64, HBA 5, HBD 0, PSA 51.13, QED 0.36
Compound (SMILES): COc1ccc2c(Nc3ccc(OCCN(C)C)cc3)c(-c3ccc(F)cc3)c(=O)oc2c1
InChIKey: SVQQZIUNPPXJFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.49, ALogP 5.29, HBA 6, HBD 1, PSA 63.94, QED 0.37