lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(Cl)c(F)c1)c1ncc[nH]1
InChIKey: IVVNSLGGNABWHY-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 3285 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.93, ALogP 4.58, HBA 4, HBD 4, PSA 107.11, QED 0.29
Compound (SMILES): O=C(O)CCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: ZZSWVFLELIDCDA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.48, ALogP 3.76, HBA 6, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): CS(=O)(=O)NCCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: YZWQCJXJXLUWNE-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 419.58, ALogP 2.84, HBA 7, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): COc1cc(-n2cc(CN3C[C@@H](C)N[C@@H](C)C3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GZSOMRIONXRGEX-BGYRXZFFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.19, ALogP 4.57, HBA 12, HBD 3, PSA 139.19, QED 0.23
Compound (SMILES): CSC(=S)N/N=C/c1cccc(Br)n1
InChIKey: ASALCSYFGWWJFN-BJMVGYQFSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 290.21, ALogP 2.42, HBA 4, HBD 1, PSA 37.28, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1
InChIKey: QWRFZAZSUNMQDD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 615.64, ALogP 2.81, HBA 9, HBD 2, PSA 180.71, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1
InChIKey: RTDGCYVVERQPLM-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.55, ALogP 4.89, HBA 2, HBD 4, PSA 86.02, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: WJLPZNFDOOUOKW-DLRCZLJRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1001.2
Compound (SMILES): COCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2F)CC1
InChIKey: HDDOXVXNFSJFDS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.49, ALogP 3.01, HBA 9, HBD 1, PSA 118.83, QED 0.61
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)ccc1O
InChIKey: BYYRNPIGDRRGLJ-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.76, ALogP 3.47, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ORTRBMKXQWFMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.81, ALogP 3.55, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: AMPPLOLYNDRLLH-RPWUZVMVSA-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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.59, ALogP 2.38, HBA 5, HBD 2, PSA 43.43, QED 0.77
Compound (SMILES): Cc1ccc2nc(N3CCC(F)(F)c4ccccc4C3)cc(NCCN)c2c1
InChIKey: GYXTZQMLCDYNPB-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.46, ALogP 4.42, HBA 4, HBD 2, PSA 54.18, QED 0.7
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CNC2)C1
InChIKey: SBZYEXRPODOXGK-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 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.43, ALogP 2.09, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3Cl)cc1C(N)=O)C2=O.[Br-]
InChIKey: LNHXCMJVQTWDPD-UHFFFAOYSA-N
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 = 378.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.93, ALogP 3.77, HBA 3, HBD 1, PSA 73.27, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)n1
InChIKey: SXLHBXZCPKJTRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): O=C(O)CC1C2CCCC1CN(Cc1ccc3c(c1)Nc1nccnc1S3)C2
InChIKey: JZNVJUVWROSXIW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.52, ALogP 4.01, HBA 6, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)NO
InChIKey: OJIFXIMEUNDVIC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 625.6, ALogP 7.62, HBA 5, HBD 3, PSA 103.26, QED 0.12
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(F)c1
InChIKey: VFMCLPDQIBIJTQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nsnc1O
InChIKey: DWGCYTWMYJCZRX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.24, ALogP 2.51, HBA 5, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc3cccnc23)c1
InChIKey: HADDGTBFPORSBV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): O=C1C2=C(SCCN2)C2=NCCc3c[nH]c1c32
InChIKey: NUSOEZFPTUYFNJ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Inhibition of recombinant human N-terminal His6-tagged SUMO1 expressed in Escherichia coli assessed as reduction in FL-AR peptide sumoylation measured after 90 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.31, ALogP 1.1, HBA 4, HBD 2, PSA 57.25, QED 0.72
Compound (SMILES): O=C(O)[C@@H](CC1CC1)[C@H]1CS1
InChIKey: CJSNCJIMBNELHH-NKWVEPMBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 172.25, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(=O)NS(=O)(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: PWIQTRBAYBEQCU-GXHLCREISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.97, ALogP 4.22, HBA 8, HBD 1, PSA 118.44, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: ZKSJEHRCJFEYKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.37, ALogP 4.65, HBA 6, HBD 2, PSA 118.25, QED 0.38
Compound (SMILES): CCc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GHPFPMOXWGCSJN-SSKMXYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 456.67, ALogP 6.93, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCC(=O)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: JVNZLYBPUGHQRD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.39, ALogP 2.66, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): CC(C)OC(=O)N(CCc1ccccc1)Cc1ccc(C(=O)NO)cc1
InChIKey: VWQSWQYFIGQEHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.42, ALogP 3.4, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1OCc1ccccc1
InChIKey: IOHVVQZPYZGOCX-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 551.19, ALogP 4.19, HBA 4, HBD 4, PSA 120.52, QED 0.34
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccc(F)cc5)nc4n3)nc12
InChIKey: STHVTZBYGXURQK-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.37, ALogP 3.26, HBA 7, HBD 0, PSA 73.27, QED 0.48
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: OPYYBKVZCIOLEP-BHNXYOHVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.55, ALogP 6.85, HBA 4, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): Cc1nc2c(C(=O)NCC(=O)O)c(O)cc(CCc3ccccc3)n2n1.Cl
InChIKey: IYUZEPXASBGSBM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.37, ALogP 1.34, HBA 6, HBD 3, PSA 116.82, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: DGNIQIXSZBANIU-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(CCn2ccc3ccncc32)CC1
InChIKey: IBIYDEQGWGSEMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 350.42, ALogP 2.85, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccccc3)c2)c2ccccc21
InChIKey: SQPMJEJHAGKYPU-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 398.42, ALogP 4.92, HBA 4, HBD 2, PSA 88.4, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIKey: RNIXLPSZNHWTPF-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 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.8, ALogP 2.82, HBA 6, HBD 1, PSA 107.94, QED 0.64
Compound (SMILES): CCc1nc2c(-c3ccc(Cl)cc3)nc3ccc(F)cc3c2c(=O)n1CC(=O)O
InChIKey: ZQUIEGKZSGIWOL-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.82, ALogP 4.05, HBA 5, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): c1ccc(-c2cncn2Cc2cc3ccccc3[nH]2)cc1
InChIKey: LBJSTVXBHUOORC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.34, ALogP 4.08, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3cc(-c4ccc(F)cc4)ccc3[C@@H]12
InChIKey: CUFJXIHPJQQQTI-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 239.29, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CN(C)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: BVQOBCDVRLINFY-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 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 434.47, ALogP 4.99, HBA 6, HBD 2, PSA 74.94, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)ccc1Br
InChIKey: SPRPHOGHAQYAGS-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 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.28, ALogP 5.72, HBA 6, HBD 1, PSA 90.18, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OC)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LCMMFSOTAUQSFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.49, ALogP 3.68, HBA 8, HBD 2, PSA 129.32, QED 0.42
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)n1
InChIKey: PUPDWYSTSLHVKJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.84, ALogP 4.27, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O
InChIKey: SKGTVOYHLSKZHI-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SC)nc3C)n2)c(OC)c1
InChIKey: PMOLMLWGGBKZML-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 4.39, HBA 8, HBD 1, PSA 69.16, QED 0.64
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccccc1O
InChIKey: XVRFKJJGGJBRMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): C#CCNC1CCc2c(SCc3ccccc3)cccc21
InChIKey: TYBAWUCLDQICKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 293.44, ALogP 4.19, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CCCCOCc1cn(-c2cc(Cl)ccc2Cl)nn1
InChIKey: GTJJXFWARULNTO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 300.19, ALogP 3.89, HBA 4, HBD 0, PSA 39.94, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(N=[N+]=[N-])cc3)C1=N2
InChIKey: BJOZZMIAIXTDEI-GOSISDBHSA-N
Target: Myosin-2 heavy chain (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P08799
Assay: Inhibition of Dictyostelium discoideum myosin 2 ATPase activity by NADH-coupled assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.35, ALogP 3.8, HBA 5, HBD 1, PSA 101.66, QED 0.51
Compound (SMILES): COCCN1CCN(c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: GEEZPWHGYMXIJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 526.66, ALogP 2.94, HBA 10, HBD 3, PSA 119.92, QED 0.36
Compound (SMILES): Fc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: PHXYNFXNEHTNMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(O)c2ncccc12
InChIKey: QZQSLHOKWGDYGA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.32, ALogP 3.79, HBA 4, HBD 1, PSA 67.26, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1NC(=O)CNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: TVAIJWVJOCIWQY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 925.46, ALogP 7.87, HBA 15, HBD 6, PSA 230.37, QED 0.05
Compound (SMILES): c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: KVZLMYCVSMBZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc21
InChIKey: GOIKEVPULLYJGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.2
Compound (SMILES): Cl.O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: JSPYJGTZTKANQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate after 8 mins by Ellman's method
Measurement: IC50 = 726.01 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.32, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cl.Nc1ncnc2c1ncn2CCNCC/N=C/c1ccc(O)cc1O
InChIKey: OAMVBCLGYRGDKB-BTSUEJIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 341.38, ALogP 0.53, HBA 9, HBD 4, PSA 134.47, QED 0.36
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2ccc(F)cc12
InChIKey: PEFXIYQZSPFZKU-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: NDHAQFJMKSZKCG-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 345.38, ALogP 1.28, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: ZLXIWDALZHOVAF-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.76, ALogP 7.39, HBA 8, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)NCc3ccccc3)c2)c1
InChIKey: PWMWKEYAEHCVJM-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Displacement of 19F[(S)-methyl 2-((2-(3-(trifluoromethoxy)phenylcarbamoyl)pyrrolidine-1-carboxamido)methyl)benzoate] from complement factor D (unknown origin) by NMR based FAXS analysis
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.4, ALogP 3.74, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Clc1ccc2nc(N3CCCOCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: JWWHVJJVQQTOPN-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.87, ALogP 3.85, HBA 6, HBD 2, PSA 78.96, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1
InChIKey: VOUVHMKMTMUHHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.54, ALogP 4.94, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: MEMYGHXOLCMPKL-PIXQIBFHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XWFQQRHKIANCBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 527.63, ALogP 4.28, HBA 10, HBD 3, PSA 112.47, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIKey: QZSCXKFSFZZQCB-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.58, ALogP 5.02, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: ZQHLHLOXNNOIQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: VUOZTGVYOFFWCN-BHWOMJMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@@H]1CC[C@@H](O)C1
InChIKey: XYTUDCUELUNZBW-IAGOWNOFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.45, ALogP 4.46, HBA 4, HBD 2, PSA 74.97, QED 0.67
Compound (SMILES): Nc1oncc1-n1cc(F)cn1
InChIKey: YCBKZPFCIBXKIG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 168.13, ALogP 0.58, HBA 5, HBD 1, PSA 69.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)ccn1.[Na+]
InChIKey: JYSDRTUXWPNIMX-DSFUUQOESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 443.54, ALogP 6.04, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c12
InChIKey: PKSNUBONOHTBKT-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.53, ALogP 5.53, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccncc1
InChIKey: LTWRRSUBVIEMNB-CMDGGOBGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 37560 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)Cc4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: CVHLPEDAZUPDGI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from rat alpha1A adrenergic receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 513.6, ALogP 3.7, HBA 8, HBD 1, PSA 103.04, QED 0.38
Compound (SMILES): O=C1C=CC2(C=C1)C(c1ccccc1)=CC(=O)N2C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: VXBVYHBHIVARRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 487, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: SWYSTTYMGWGVTA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): CCOC(=O)COc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: OUNSTCAEFQYSDN-FYJGNVAPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.46, ALogP 2.85, HBA 5, HBD 2, PSA 85.94, QED 0.34
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4cccc(F)c4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: ICDOSOVXIHPLDS-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 582.69, ALogP 5.8, HBA 6, HBD 2, PSA 91.62, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: SVIHDEUPJUWZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation at Y223 in anti-IgM stimulated human Ramos cells after 4 hrs by chemiluminescence assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 4.16, HBA 6, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): O=C(CSC(=S)N/N=C/c1ccccn1)Nc1ccc(F)cc1
InChIKey: FCMYZSFNXMOYFX-GIJQJNRQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.8, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2CNC(C)c2ccccc2)cc1
InChIKey: DSFJPOOMQRDPPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.36, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CCC/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1
InChIKey: YYSXIALKWSAAFX-KNTRCKAVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 56670 nM (pChEMBL 4.25)
Descriptors: MW 303.48, ALogP 4.07, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: GPVRSQMGHNALCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.04, ALogP 6.58, HBA 5, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3cccs3)nn2)cc1
InChIKey: IFBXOAPCASONIE-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 = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.38, ALogP 1.21, HBA 7, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2ccc(C(F)(F)F)cc2)C(=O)N[C@@H]3C1
InChIKey: HWLBVPZMVBRPLK-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.41, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cs2)n1
InChIKey: BDSNLDUYCLSWOW-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P0A0H2
Assay: Inhibition of bacterial C-terminal His6-tagged ErmC' expressed in Escherichia coli BL21(DE3) assessed as decrease of protein binding to [gamma-33P]ATP-labeled 32-nt oligonucleotide after 30 mins by filter binding assay
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.47, ALogP 3.97, HBA 7, HBD 1, PSA 74.25, QED 0.65
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: LLPXCABUZSJKBC-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 338.19, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OC(C)C)c(Cl)c1Cl
InChIKey: CLLQHUXAKYSVQC-JTQLQIEISA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 482.32, ALogP 3.84, HBA 6, HBD 4, PSA 142.11, QED 0.4
Compound (SMILES): CN(C)CCOc1ccc(Oc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: SEEKOXXKHPUNTA-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 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.46, ALogP 4.6, HBA 7, HBD 2, PSA 92.37, QED 0.41
Compound (SMILES): O=c1c2cc3ccccc3cc2nc2c3ccccc3nc(-c3ccccc3)n12
InChIKey: CJICZMGJYKAZJN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki <= 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 373.42, ALogP 5.22, HBA 4, HBD 0, PSA 47.26, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: IKEZOXWDWFNINR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 549.63, ALogP 4.29, HBA 7, HBD 2, PSA 95.91, QED 0.29
Compound (SMILES): Oc1ccc(-c2ncc(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)o2)cc1O
InChIKey: RUJXGXSPJWOQLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.45, ALogP 6.88, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OC(F)(F)F)cc5Br)CC4)cc3)cc2n1
InChIKey: GWOQAHMEAOMNTI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): Cc1cccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)c1.[Cl-]
InChIKey: BGZIIKQSIYZAMH-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): COc1ccc(/C(CCC(=O)O)=N/NC(N)=S)cc1
InChIKey: APWBGQBRSZQWNH-GXDHUFHOSA-N
Target: Snake venom metalloproteinase neuwiedase (SINGLE PROTEIN), Bothrops pauloensis
UniProt: Q9I9R4
Assay: Inhibition of Bothrops pauloensis MP1 assessed as reduction in azocaseinolytic activity after 30 mins
Measurement: IC50 = 79120 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.34, ALogP 1.1, HBA 4, HBD 3, PSA 96.94, QED 0.41
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1Cl
InChIKey: ORFOTXJLULZKSJ-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 = 216000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 213.66, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(-c3ccccc3)c2)c1
InChIKey: UQYFVSMGEHOGBU-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15