lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: KQCRPVVAJACIHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 489.01, ALogP 7.13, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: TXPWCFRRRKKLCN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 596.78, ALogP 4.44, HBA 7, HBD 2, PSA 102.18, QED 0.15
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZPVDGPIFJNHZML-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.55, ALogP 5.77, HBA 4, HBD 0, PSA 77.28, QED 0.45
Compound (SMILES): CN1C/C(=C\c2ccc(O)s2)C2=NN(c3ccccc3)C(c3ccc(O)s3)C2C1
InChIKey: FCFCHZLJNMGPIK-SDNWHVSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.56, ALogP 4.78, HBA 7, HBD 2, PSA 59.3, QED 0.64
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C=CC(C)N(C)C2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: AHKYADRRQAQSLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.51, ALogP 4.9, HBA 6, HBD 0, PSA 85.15, QED 0.45
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc3ccccc3[nH]1)C2=O
InChIKey: XQGBKXYMTHUWTI-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 291.31, ALogP 3.79, HBA 3, HBD 1, PSA 51.32, QED 0.73
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: SGGAMBTYCITZTQ-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.5, ALogP 4.82, HBA 5, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: RKUJNYIUSSLNNZ-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.44, ALogP 3.53, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): C[C@@H]1CCc2c1cc(C(=O)Nc1cc3ccccc3[nH]1)c(=O)n2C
InChIKey: VAAVMDUDYQQYBR-LLVKDONJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation over cytosol incubated for 45 mins by Hoechst staining based assay
Measurement: EC50 = 0.189 nM (pChEMBL 9.720000267028809)
Descriptors: MW 321.38, ALogP 3.17, HBA 3, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): Nc1nc2nc3c1nc(O)n3Cc1ccc(-c3ccc(CNC4CCC4)cc3)c(c1)OCCCCO2
InChIKey: ZECLFMPOPJHUCX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by quanti-blue reagent based analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.58, ALogP 4.02, HBA 9, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C1NCC/C(=N\Nc2cccnc2)c2c1[nH]c1ccc(F)cc21
InChIKey: BBSNLVGUSKQSBU-OEAKJJBVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.33, ALogP 2.65, HBA 4, HBD 3, PSA 82.17, QED 0.63
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIKey: HNAAVQVJCXDKHM-KPGMTVGESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.41, ALogP 7.14, HBA 7, HBD 1, PSA 107.04, QED 0.16
Compound (SMILES): O=C1CN(c2ccc(-c3ccc[nH]3)cc2O)S(=O)(=O)N1
InChIKey: UQNQFLCBYHZPAS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 411 residues) expressed in Escherichia coli BL21 (DE3) using GNGDpYMPMSPKS as phosphopeptide substrate incubated for 30 mins by malachite green reagent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.3, ALogP 0.57, HBA 4, HBD 3, PSA 102.5, QED 0.75
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)S(=O)(=O)c1cn(C)cn1
InChIKey: KONPVEZKIOABPU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 557.72, ALogP 3.24, HBA 10, HBD 2, PSA 145.33, QED 0.21
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCC[C@]5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIKey: HJZNAFKAHVFVRU-YYAADSQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 626.08, ALogP 6.2, HBA 8, HBD 1, PSA 83.84, QED 0.28
Compound (SMILES): FC(F)(F)c1cc(Nc2ccccc2-c2nnn[nH]2)ccn1
InChIKey: FABSLLUFGSVEFU-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.25, ALogP 3.02, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCCCC#N)cc2o1
InChIKey: DCSUWIPRZKZFBT-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 509.61, ALogP 6.59, HBA 6, HBD 1, PSA 99.59, QED 0.25
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OCC)c1)C(=O)CN(CC)CC
InChIKey: FJGFIOGZQRHXTP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 630.83, ALogP 5.99, HBA 9, HBD 1, PSA 115.81, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)ccc1N1CCN(C)CC1
InChIKey: GWACGSDFEQNCCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 548.49, ALogP 5.09, HBA 7, HBD 3, PSA 85.42, QED 0.35
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C(F)(F)F)cn2)cc1Cl
InChIKey: QLGBZVRAWRDFLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.78, ALogP 4.63, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: ZZZIMIPHNKMIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 8008.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.5, ALogP 2.65, HBA 8, HBD 1, PSA 142.07, QED 0.53
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)nc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QIGYXMSLVGKVTF-LIQRKBDRSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 910.09, ALogP 5.15, HBA 7, HBD 4, PSA 169.91, QED 0.12
Compound (SMILES): COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIKey: HVBMZIVDVKAMGA-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.88, ALogP 3.87, HBA 6, HBD 1, PSA 86.99, QED 0.68
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCCC1
InChIKey: FPQCJCHZZNACPN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.74, ALogP 5.2, HBA 8, HBD 1, PSA 106.58, QED 0.23
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(C(=O)O)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: NYGCOXNDNWMTSE-YGJJZIGLSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.46, ALogP -3.3, HBA 12, HBD 7, PSA 226.79, QED 0.19
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OCC)c1)C(=O)CN1CCCC1
InChIKey: ZBSFRHRCEWVZOC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 630.79, ALogP 4.94, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: IQJPWAAWPFBLPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.44, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CCCN(CC(=O)N1CCN(C(=O)CN(CCC)[C@H]2CCc3c(O)cccc3C2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: RGLXDTLNUQEAOC-NSOVKSMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 114.76 nM (pChEMBL 6.940000057220459)
Descriptors: MW 576.78, ALogP 3.61, HBA 6, HBD 2, PSA 87.56, QED 0.45
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCO)cc1OC
InChIKey: HJEDJKUWIHVYHM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.52, ALogP 2.65, HBA 8, HBD 3, PSA 119.59, QED 0.36
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)CCCCCC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: BZINIJZZYINIPH-LJEWAXOPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 741.08, ALogP 9.82, HBA 4, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): Cc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Br)cc3F)CC2)n1
InChIKey: LQIAMXGEROWORI-SJCJKPOMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.3, ALogP 3, HBA 3, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(O)cc3)c(N)c2c1C
InChIKey: NUJQQABENFUSNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.4, ALogP 2.53, HBA 6, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)CCc3ccc(O)cc3)ccc21
InChIKey: OWIJHCASPULZFI-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Antagonist activity at LuxN signaling in Vibrio harveyi HLS253 assessed as inhibition of 3-hydroxybutanoyl homoserine lactone induced bioluminescence by autoinducer based bioluminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 458.58, ALogP 3.2, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): C=C(C)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XDFFVEKPUCXBOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4cccnc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: UPHGRWWVJXFDPA-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 543.67, ALogP 6.17, HBA 4, HBD 1, PSA 56.67, QED 0.39
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: NQCYSYHTHBKDTL-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin-converting enzyme
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.45, ALogP 2.02, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(F)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: HSSVAGXAUDRAQA-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: RERBLMVOWIGDIO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 113.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.54, ALogP 3.26, HBA 9, HBD 1, PSA 98.58, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccc(F)c(S(N)(=O)=O)c1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: DENKZOJFUKLHHL-QYWGDWMGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 524.57, ALogP 1.92, HBA 5, HBD 3, PSA 135.59, QED 0.51
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1cccc(F)c1
InChIKey: HHQZAEKRVHKTNT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 304.33, ALogP 3.93, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: LPMOIZYKKVHNKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603.04, ALogP 5.53, HBA 8, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1ccncc1
InChIKey: NSJCXUONRHOYTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to recombinant human NSD3 PWWP1 domain (247 to 398 residues) by SPR analysis
Measurement: Kd = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 235.29, ALogP 3.15, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C(NCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIKey: RQSAPWKYJYONRT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.45, ALogP 2.77, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1O
InChIKey: JSBYGNLUEWJVOE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.6, ALogP 3.3, HBA 8, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): FC(F)(F)c1nccc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: PMMKPOYAVUXAHK-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.24, ALogP 2.42, HBA 6, HBD 2, PSA 92.27, QED 0.77
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3c(=O)ccoc3c2)nn1
InChIKey: NOYLLHGMLGKVEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.66, ALogP 4.57, HBA 9, HBD 1, PSA 99.25, QED 0.27
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(C)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KKQYUYRCPJXXPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.6, ALogP 6.2, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Oc2cccs2)c(O)c1)Nc1ccc(C(=O)NO)cc1
InChIKey: YCKMMSJHSBVTPA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.44, ALogP 3.94, HBA 6, HBD 4, PSA 107.89, QED 0.36
Compound (SMILES): CCC#CCOc1ccc2cc(C(O)(c3cccnc3)c3ccc(Cl)cc3Cl)oc2c1
InChIKey: LKQFIVAKSXTFOK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione [1beta-3H] as substrate incubated for 1 hrs by scintillation counting analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.34, ALogP 6.21, HBA 4, HBD 1, PSA 55.49, QED 0.37
Compound (SMILES): CC(=O)OCC(COC(C)=O)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1(C)C
InChIKey: DNJDZEGRBLGELV-KTPMKYHASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 15100 nM (pChEMBL 4.821000099182129)
Descriptors: MW 644.68, ALogP 4.39, HBA 12, HBD 1, PSA 175.25, QED 0.27
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCCCC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: LSQSNAFGDRVESS-DKAJQEPCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 599.81, ALogP 7.85, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@@H](O)[C@H]1O)C(N)=O
InChIKey: RVEJXOKUHHMFKS-QZADJUIDSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.55, ALogP -4.18, HBA 13, HBD 7, PSA 253.76, QED 0.15
Compound (SMILES): CNC(=O)[C@H]1[C@@H](OC)C2(O)c3ccccc3NC(=O)[C@@]2(C(=O)N[C@@H](CCC(=O)OC)C(=O)C=C(C)C)N1C
InChIKey: DTBLOQZNNCMCCJ-DWBLKSQLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 530.58, ALogP -0.39, HBA 9, HBD 4, PSA 163.37, QED 0.19
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(S(C)(=O)=O)CC1
InChIKey: QPPXHOLVGRDPLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.59, ALogP 1.89, HBA 10, HBD 2, PSA 139.34, QED 0.39
Compound (SMILES): CC(c1cnc(-c2ccccc2)cn1)N1CCN(C2CCC2)C(=O)C1=O
InChIKey: KHLHTKWQOWCTCG-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.42, ALogP 2.43, HBA 4, HBD 0, PSA 66.4, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)N[C@@H]1CCCN(c2ccc(C3(CN4CCOCC4)CC3)cc2)C1=O
InChIKey: QAIFCCGTAIEYGT-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484, ALogP 3.42, HBA 5, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCc1cccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WZVXMXHIAIWCCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.48, HBA 4, HBD 3, PSA 87.46, QED 0.4
Compound (SMILES): Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O
InChIKey: RTMYIDQABONCOX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 457.51, ALogP 4.15, HBA 5, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: COWIRHKVZQGHND-IIZUFCTNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 300.4, ALogP 3.96, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: SVRBCKBQBDDLAN-ZOOWYRFPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1596.7
Compound (SMILES): Cc1ccccc1-c1nc2ccccn2c1CN
InChIKey: NXRVLTPJBJNOBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-aminomethylcoumarin as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 237.31, ALogP 2.77, HBA 3, HBD 1, PSA 43.32, QED 0.74
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)CC(=O)NCCc2ccc(C(=N)N)cc2)cc1
InChIKey: UMWOKGIVZJWFOR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Mes-D-Pro-Arg-AMC.2TFA as substrate incubated for 10 mins by fluorescence based assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.48, ALogP 0.66, HBA 4, HBD 6, PSA 157.94, QED 0.2
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2c(C(F)(F)F)c(NC(=O)c3cccc(C#N)c3)cnc21
InChIKey: NZNIPTPCNOREKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Assay of Co-Activator Recruitment by TR-FRET: Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well plates in a total assay volume of 50.5 μL. The assay buffer contained 50 mM TRIS¿HCL pH 7.5, 1 mM NaCl, 2 mM MgCl2, 0.5 mg/mL bovine serum albumin, and 5 mM dithiothreitol. The final concentration of reagents was 6.3 nM RORC2 LBD, 200 nM SRC1-2, 50 nM streptavidin APC, 1 nM Europium-labeled anti-His antibody, and varying concentrations of compounds such that final concentration of DMSO is 1% (v/v). The assay steps were: (1) dispensing 500 μL compound at 100× final concentration in DMSO (test wells) or DMSO only (control wells for no inhibition); and (2) dispensing 50 μL mixture of the other assay components including receptor (test wells) or excluding receptor (control wells for maximal inhibition). Assay mixtures were incubated are room temperature for 3 hr and read in EnVision 2100 Multilabel Reader (PerkinElmer Life Sciences) at Excitation Filter 320, Emission Europium Filter 615, Emission APC Filter 665, Dichroic Mirror D400/D630. TR-FRET signal was determined by calculating the ratio of 665 nm by 615 nm and IC50 values of compounds of the invention (Table 1) were determined by the non-linear regression analysis of dose response curves.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 523.56, ALogP 5.61, HBA 5, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): NS(=O)(=O)NCCNC(=O)c1n[nH]nc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NWWOQJXJPHGEAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal his6-tagged IDO1 expressed in Escherichia coli BL21 using L-tryptophan as substrate incubated for 1 hr by methylene blue dye based UV-Vis spectrophotometer analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.27, ALogP -0.52, HBA 7, HBD 6, PSA 187.48, QED 0.1
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1
InChIKey: WCZIREAKUBWJOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 481.37, ALogP 2.83, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCC(F)(F)P(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: DYLMLLXHZZFHMM-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 805.02, ALogP 7.65, HBA 10, HBD 4, PSA 183.71, QED 0.03
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(C(C)C)n1
InChIKey: VDOOTQOGYAFQLQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.46, ALogP 3.18, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccco1
InChIKey: RSFHWDSEGUCJOP-GQCTYLIASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as diphenolase activity
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 230.22, ALogP 2.59, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4N4CC(F)(F)C4)ccnc32)cc1
InChIKey: IJEQDTPWQASKCY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.35, ALogP 3.47, HBA 6, HBD 0, PSA 59.73, QED 0.54
Compound (SMILES): COc1ccc2nc(-c3cn(-c4ccc(N)nc4)nn3)sc2c1
InChIKey: BVCQXPVPRMLXPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 324.37, ALogP 2.53, HBA 8, HBD 1, PSA 91.74, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3cccc(O)c3)CC2)cc1
InChIKey: WJBNUROMRNQZJR-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.56, ALogP 3.85, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DFTCADIVUJRTNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 426.4, ALogP 4.76, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: YNMZYUGQGZCQGQ-HNNXBMFYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.47, ALogP 3.18, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccc(F)cc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: UCXMATXWZYMRHZ-FKGARJMKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 981.06, ALogP 6.31, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Clc1ccc(Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1Cl
InChIKey: HCHDGHSXTIOUNK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.33, ALogP 5.76, HBA 5, HBD 1, PSA 68.62, QED 0.36
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: JUUGNCPQKWTKNF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.13
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(C(C)C)cc3)S2)s1
InChIKey: XNYSXSKHCBUYFK-JYRVWZFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.47, ALogP 3.86, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCNc2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)c(OC)c1
InChIKey: MTDDYEOOIHJNCQ-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 523.59, ALogP 6.08, HBA 7, HBD 2, PSA 94.7, QED 0.13
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(Cl)cc1
InChIKey: REKZGWAJYMMJCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 519.39, ALogP 5.98, HBA 6, HBD 1, PSA 90.02, QED 0.29
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc2c(c1)OCO2
InChIKey: HLSOFEFXDQJLPQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.23, ALogP 1.43, HBA 7, HBD 1, PSA 95.2, QED 0.85
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIKey: SFKXCWDUJVCMDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 538.07, ALogP 5.36, HBA 8, HBD 2, PSA 108.31, QED 0.31
Compound (SMILES): C=C(C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: LENNEKIRYSQQJD-YFKPBYRVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 173.17, ALogP -0.88, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1cccc(Br)c1F
InChIKey: LIXWYTZPFYZIRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.28, ALogP 5.5, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)C2)cn1
InChIKey: WICSBHDNPYYCGN-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 2.65, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(Cl)cc3)o2)ccc1O
InChIKey: QQKLBMIMHAJCJI-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.334 nM (pChEMBL 9.479999542236328)
Descriptors: MW 328.75, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.77
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(CCOC)CC1
InChIKey: PVLZGSGXJDZIPR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 645.8, ALogP 2.75, HBA 11, HBD 1, PSA 128.28, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1nc(CC(=O)Nc2cccc(Cl)c2)cs1
InChIKey: JCMBXLOYNCFFFY-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.83, ALogP 2.35, HBA 5, HBD 2, PSA 88.16, QED 0.87
Compound (SMILES): Cc1cccc(-c2c(C)c(O)c(O)c(C=O)c2COCc2ccccc2)c1
InChIKey: RUTWGADQZBAZLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 4.91, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): N/C(=N\S(=O)(=O)c1cccs1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PHMSKUSFWBMGIQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.44, ALogP 4.7, HBA 5, HBD 2, PSA 102.37, QED 0.29
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)COCC(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YKIYEBJRCUOEGF-BDJQJBLGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 877.06, ALogP 3.84, HBA 7, HBD 4, PSA 166.25, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)cc1
InChIKey: PMKPEBHRMDILAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 456.37, ALogP 4.45, HBA 4, HBD 1, PSA 75.76, QED 0.63
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIKey: XXIDPJVVMXQKAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 550.74, ALogP 3.96, HBA 6, HBD 1, PSA 104.22, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SPEVDXJVTCUZBN-BIDRLYAYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) in presence of ATP by ELISA
Measurement: IC50 = 19710 nM (pChEMBL 4.710000038146973)
Descriptors: MW 963.13, ALogP 9.62, HBA 14, HBD 7, PSA 265.27, QED 0.02
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccc(F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIKey: GONNOLOPUYFFPW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 434.38, ALogP 5.76, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIKey: YCDLMPXRZPYIPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.5, ALogP 4.67, HBA 6, HBD 1, PSA 90.02, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
InChIKey: KUAJUAAUQILNBN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.51, ALogP 5.26, HBA 5, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: NGWQPUFWVMNLQW-ZMVGRULKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.08, ALogP 3.17, HBA 7, HBD 1, PSA 86.88, QED 0.43
Compound (SMILES): CCOC(=O)C(CC)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: WXIBWPCSSSKFCT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 632.81, ALogP 4.84, HBA 10, HBD 1, PSA 125.04, QED 0.15
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCOCC4)c3)c2n1
InChIKey: DUNLCPJHEDEUQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.47, ALogP 1.38, HBA 8, HBD 1, PSA 105.06, QED 0.7
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: VEYBGLOVHZAAIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using tyramine hydrochloride as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 320.27, ALogP 4.49, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCC(CF)(CF)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(CC)(CF)CF)n1
InChIKey: HYWUAUIHESKEDJ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 647.67, ALogP 9.21, HBA 7, HBD 0, PSA 83.95, QED 0.1
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIKey: ZRIXYNJXSCQFPE-NBVRZTHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 373.52, ALogP 2.85, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N)c2C#N)cc1
InChIKey: AYHXBNNXUXMTKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.42, ALogP 4.82, HBA 5, HBD 1, PSA 84.82, QED 0.56