lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: LRGBYYQSTYTTSC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DYSAONVHJLEPIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: FUZAVUNXERGYBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.32, ALogP 4.17, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NP(=O)(OCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: KAQHUJGJYUUQSI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 591.27, ALogP 6.16, HBA 6, HBD 2, PSA 102.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: SYPJMOYFNPZHIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: FVGRFGLSGZUBIK-JHAORNMHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 4.6 after 15 mins by fluorescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.26, ALogP -0.36, HBA 6, HBD 5, PSA 111.05, QED 0.42
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-n3cccn3)cc2)sc1S(N)(=O)=O
InChIKey: CQSIGYGAGJNSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.48, ALogP 1.49, HBA 7, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MSMZDSUDKUSJQR-OIJLSCDASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1851.24
Compound (SMILES): C[C@@H]1CNCCN1C(=O)c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1
InChIKey: GPOFFPKHCADYGY-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2ncc[nH]2)c(-c2nc([C@H]3CCCN(S(C)(=O)=O)C3)cs2)c1
InChIKey: WMMHOXRQKHFRAB-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) phosphorylation expressed in HEK293 cells by ELISA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.67, ALogP 2.86, HBA 8, HBD 2, PSA 120.52, QED 0.45
Compound (SMILES): CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: NEMOPOKMUVPNPN-JJMZVKDLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 2 hrs by TR-FRET assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 642.79, ALogP 2.42, HBA 9, HBD 4, PSA 155.53, QED 0.35
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4CCOCC4)CC3)cn2)c1=O
InChIKey: NPKCMPAPESRTID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 678.84, ALogP 3.97, HBA 11, HBD 2, PSA 120.99, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NELQGRLEZRXAES-GQTYUAJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1885.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KOSAXZGWLWCFJE-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.56, ALogP 5.58, HBA 5, HBD 1, PSA 86.45, QED 0.52
Compound (SMILES): CCCCc1cc(OC2CCN(CCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1
InChIKey: IVQAEXPSYGMKTP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XQUKEAYUAYTIBV-LPHOPBHVSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)c(Cl)c2)cc1OC
InChIKey: KMVFKKSWUDYTDB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.98, ALogP 7.02, HBA 6, HBD 0, PSA 39.52, QED 0.23
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(Cl)cc1
InChIKey: MOJGAGNVJSAJLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.79, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3Br)ccc12
InChIKey: UPYDTRMWIMLIRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.2, ALogP 4.31, HBA 4, HBD 0, PSA 63.23, QED 0.64
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCc4ccc(C(=O)O)cc4)ccc32)cc(C)c1Cl
InChIKey: MURNSIIRTWLJOD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Bcl-2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: MTAWGBVDXCFYOF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 377.45, ALogP 2.71, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: UYKRLVOVLULTHW-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.45, ALogP 4.83, HBA 5, HBD 3, PSA 95.34, QED 0.38
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIKey: YEPPHAQTFJVTKS-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.25, ALogP 0.72, HBA 7, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1F
InChIKey: BRQREWHRZWXEGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.44, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N#Cc1cccc(CCNCc2ccc3ccc(N)nc3c2)c1
InChIKey: PMHJBVAMEJKTDF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: VNRBPTJGTNIRAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.6, ALogP 3.66, HBA 8, HBD 2, PSA 105.28, QED 0.42
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: QSEJKZDQJMVJPH-RJGXRXQPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.62, ALogP 2.96, HBA 6, HBD 0, PSA 53.32, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(C(F)(F)F)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: MVNAIETUKOEUSJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.43, ALogP 5.96, HBA 5, HBD 0, PSA 74.37, QED 0.27
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCCCc1ccccc1
InChIKey: LAYHGXIWNHYDPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 650.66, ALogP 7.22, HBA 4, HBD 1, PSA 100.48, QED 0.12
Compound (SMILES): O=S(=O)(Nc1nc(Cl)cs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: GBHRQRRRPLTXEK-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 531.44, ALogP 5.39, HBA 6, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1OC
InChIKey: JUMHSINXXFBTJT-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.31, ALogP 2.94, HBA 4, HBD 1, PSA 60.55, QED 0.66
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JLVNYYOIHIEBOT-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c(C(N)=O)c1N
InChIKey: CWBLCWNHXXXENY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 275.31, ALogP 1.68, HBA 6, HBD 2, PSA 112.96, QED 0.88
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cccnc21)NCc1ccccn1
InChIKey: HMYJNQKCQFDTEW-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 38550 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1C
InChIKey: MMBGEEFHVUPPGL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: RKAMQPGAELEERO-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.66, ALogP 4.02, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): Cc1cccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c1C
InChIKey: MFAOIXIELVAOPT-RDJZCZTQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.41, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1c2c(nn(Cc3ccc(F)cc3)c1=O)-c1ccccc1C2
InChIKey: PWOHMPGXNNRQRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 431.51, ALogP 4.45, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: IDTOXCSJPHTASJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470, ALogP 3.59, HBA 8, HBD 0, PSA 64.66, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)s1
InChIKey: CNMZBRSKGUEPMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.99, ALogP 3.97, HBA 6, HBD 0, PSA 79.39, QED 0.52
Compound (SMILES): Nc1nccn2c([C@@H]3CCC[C@H](c4noc(=O)[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: AZKCDBIMIYDADE-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 564.53, ALogP 4.76, HBA 9, HBD 3, PSA 157.09, QED 0.28
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(N)nnc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: QBWNJYLTWMVCJV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.95, ALogP 5.14, HBA 8, HBD 2, PSA 133.23, QED 0.31
Compound (SMILES): CC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC(C)N1
InChIKey: VIRGBRQFVJELSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.92, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.59
Compound (SMILES): COCC1CC1c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: VNPQQGXWMYSECL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.31, ALogP 3.12, HBA 5, HBD 2, PSA 82.17, QED 0.81
Compound (SMILES): CN(CCO)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: ZZVSEQGRJBFYNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 500, ALogP 4.4, HBA 7, HBD 2, PSA 87.3, QED 0.35
Compound (SMILES): C[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cccnc4)c3)OCCCCOc3ccccc3C(=O)N2)CC1
InChIKey: JVAZQSFMIWMAON-DEOSSOPVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.57, ALogP 3.81, HBA 6, HBD 2, PSA 113.34, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: WBRWZHFWROBDAS-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1
InChIKey: GLFWXRNYTLOVNM-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.57, ALogP 2.84, HBA 10, HBD 3, PSA 118.59, QED 0.2
Compound (SMILES): CC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: GGLBMZQGKMGJKM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=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: OKRPACVWROOJJX-AIZAZPTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1331.59
Compound (SMILES): Nc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: HHOMYPVGQXHCJJ-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.24, ALogP 0.33, HBA 5, HBD 5, PSA 146.87, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIKey: WMFNNWNGJNMASB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 520.97, ALogP 3.43, HBA 6, HBD 3, PSA 122.99, QED 0.43
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1[nH]ncc1CC2
InChIKey: OZBXZZPJORHVLB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 265.36, ALogP 2.06, HBA 4, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): Fc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: BDHWHEWTJQPQMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.29, ALogP 3.34, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)C[C@H](C)O1
InChIKey: FMVCVOQPDBXRFG-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.53, ALogP 3.2, HBA 8, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)ccc1N(C)CCN(C)C
InChIKey: MLUSPHXLWLGAGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 2626 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.48, ALogP 3.43, HBA 5, HBD 3, PSA 76.29, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1ccc(OC)c(OC)c1
InChIKey: TZWXCMHKEUEWIC-VXGBXAGGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 264.32, ALogP 2.45, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: BXMCAFKPJYADCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 290.41, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC1Cc2ccccc2N1c1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: JFYNDCAJJVCEDE-JVRMGLIOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 521.57, ALogP 5.86, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: ZTOFFSNTXCFYOR-QHCPKHFHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: AWPYWZMMJZGPOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.91, ALogP 4.51, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: KAHGRMMSKGUZKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 465.38, ALogP 3.61, HBA 4, HBD 2, PSA 82.63, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O
InChIKey: MTSSGMWKEDEGAV-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.89, ALogP 0.35, HBA 10, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): O=S(=O)(Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: CJGFBPTTYOTAQL-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.59, ALogP 4.2, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: SPVVMGWKAXMWAM-PKNBQFBNSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CaMK1alpha (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.91, ALogP 7.27, HBA 5, HBD 2, PSA 67.07, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)/C(=C/c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NBLXUGSNAYWTNA-IWPLGJONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 443.54, ALogP 3.52, HBA 5, HBD 1, PSA 59, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)cc(O)c2)cc1
InChIKey: VXUIVOFEVWOPJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.26, ALogP 2.36, HBA 4, HBD 3, PSA 78.79, QED 0.79
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XYMKHYJDUDXRID-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 629.82, ALogP 2.26, HBA 9, HBD 4, PSA 131.8, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIKey: HXWXJCYFLVBYHO-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human THP1 cells assessed as receptor-mediated anti-inflammatory activity by measuring inhibition of LPS-induced IL-8 production
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 453.41, ALogP 5.27, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C)OC(C)(C)C=C4
InChIKey: YWPUDSYPVZVGNW-FVFQGOTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 592.69, ALogP 5.22, HBA 8, HBD 2, PSA 128.59, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCN1CCCCC1
InChIKey: YKHAIGLEUINAGM-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.57, ALogP 5.38, HBA 4, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CN(C)CCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: TUKRLSWWPGKJAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCN(c2ccccn2)CC1
InChIKey: TUJGALDAMUJXGJ-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 568.76, ALogP 5.57, HBA 6, HBD 0, PSA 58.14, QED 0.21
Compound (SMILES): Nc1ccc(-n2nc3c(=O)[nH]c(-c4ccccc4)cn3c2=O)cc1
InChIKey: QSOUUAMNAQVKHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 319.32, ALogP 1.42, HBA 6, HBD 2, PSA 98.18, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QTVHJSADIBWBHL-HQLJFIJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1083.29
Compound (SMILES): O=C(CSC(=S)NN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: ZDWACNOUAONLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 0.799 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.58, ALogP 2.28, HBA 9, HBD 2, PSA 109.21, QED 0.34
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: DBSOZGMFMXFGTO-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.6, ALogP 4, HBA 8, HBD 4, PSA 141.48, QED 0.18
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: YMVYYIAONWMWNZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(F)ccc3O)c(=O)c2c1
InChIKey: ADOILJDDWHXCPR-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 297.29, ALogP 3.7, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CIFUBNJEFZRCAW-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): Cc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: UMKUHPXMNZCQHI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 277.32, ALogP 3.24, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Br)cc2)c1)C(=O)O
InChIKey: LJDIOKOXWVZWFB-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 652.43, ALogP 5.23, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1ccccc1
InChIKey: NTSOURPESZESOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.62, ALogP 5.06, HBA 6, HBD 1, PSA 63.27, QED 0.4
Compound (SMILES): NC(=O)OCc1cnccc1-c1n[nH]c(CNc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIKey: NWNHIBJKHOMOCC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.49, ALogP 3, HBA 7, HBD 4, PSA 147.91, QED 0.3
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5ccccc5s4)C3)c(N)c2c1C
InChIKey: BDLKJPSKYAMDGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.53, ALogP 3.12, HBA 8, HBD 2, PSA 97.03, QED 0.54
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
InChIKey: RBUNZKLINLPRDR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.46, ALogP 4.04, HBA 6, HBD 0, PSA 97.37, QED 0.37
Compound (SMILES): Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
InChIKey: XHLNYQWMGGXIOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 268.31, ALogP 4.03, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): CCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIKey: LODHKEHMEJTUCI-AQTBWJFISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.54, ALogP 4.53, HBA 7, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): COc1ccc(OC)c(N2CC(c3ccc(F)cc3)OC2=O)c1
InChIKey: HMXHMRJOGMIMQI-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.32, ALogP 3.54, HBA 4, HBD 0, PSA 48, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: CZWPFWOPGZGECY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 547.71, ALogP 5.45, HBA 9, HBD 1, PSA 108.21, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1F
InChIKey: DQZNQZNMQLVCHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.45, ALogP 2.12, HBA 7, HBD 1, PSA 62.75, QED 0.88