lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCN(C)CC4)ncc32)cc1
InChIKey: CGQAJNWPJQOPOT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.48, ALogP 2.79, HBA 7, HBD 2, PSA 85.33, QED 0.55
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCCCC2)cc1
InChIKey: VXJYYBXZASAJMG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.94, ALogP 6.31, HBA 3, HBD 0, PSA 20.54, QED 0.4
Compound (SMILES): Nc1oc2c(Br)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WOECEAWHUUOCDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 356.58, ALogP 4.71, HBA 4, HBD 2, PSA 64.08, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: ARLYERVLXSKRKH-XIEYBQDHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.57, ALogP 5.21, HBA 7, HBD 1, PSA 98.83, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccccn2)C1
InChIKey: OHJBBZUBAUSJLI-LBPRGKRZSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.38, ALogP 1.65, HBA 6, HBD 0, PSA 77.96, QED 0.84
Compound (SMILES): Cc1cc2nc(N3CCC(NC(=O)NC4CCN(c5nc6cc(C)c(C)cc6o5)CC4)CC3)oc2cc1C
InChIKey: CPSWEDXBTJQJEG-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 5.14, HBA 7, HBD 2, PSA 99.67, QED 0.39
Compound (SMILES): CC(=O)OCC(COC(C)=O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIKey: SRTHBPKCLRIJCO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 450.5, ALogP 3.7, HBA 7, HBD 2, PSA 134.17, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc([N+](=O)[O-])c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: QFRZEBWRPVBSLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 367.3, ALogP 1.37, HBA 8, HBD 1, PSA 172.74, QED 0.36
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O)C(=O)O
InChIKey: MWOWBVCNJKNTCJ-IRXDYDNUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 496.49, ALogP 0.72, HBA 6, HBD 5, PSA 176.58, QED 0.28
Compound (SMILES): O=C1c2cccnc2C(=O)c2sc(-c3ccncc3)nc21
InChIKey: RZCQDPGGTGZEJD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.31, ALogP 2.38, HBA 6, HBD 0, PSA 72.81, QED 0.54
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: YEPKOVZGIIKEKG-KMRXNPHXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614, ALogP 5.46, HBA 5, HBD 1, PSA 106.4, QED 0.34
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N)cn23)CC1
InChIKey: QSOJPLDJPLQIPM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.88, ALogP 2.9, HBA 5, HBD 1, PSA 66.87, QED 0.75
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc(Br)s3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KUYGOKWGSHFXJD-FZKQIMNGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.33, ALogP 3.31, HBA 3, HBD 1, PSA 56.41, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(N)=O)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: DRCUEAFGNLXWSO-DCPQRGJOSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae NanA using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 557.52, ALogP -5.06, HBA 13, HBD 9, PSA 302.54, QED 0.1
Compound (SMILES): COc1cc(C2=NNC(c3ccc(Cl)cc3)C2)ccc1O
InChIKey: FRZPQRYOEZFLIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production preincubated for 30 mins followed by p-tyramine substrate addition measured after 30 mins by amplex red reagent based fluorescence assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.76, ALogP 3.49, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CC(=O)OCn1nnc(-c2ccnc(-c3ncn(Cc4ccccc4Cl)c3-c3ccc(F)cc3)c2)n1
InChIKey: HTJVSOKFRYKNCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.93, ALogP 4.63, HBA 9, HBD 0, PSA 100.61, QED 0.3
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(Cl)c1
InChIKey: WNXNFCJYSJGXGL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 259.7, ALogP 3.81, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): O=C(Cc1cncc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UEDKJQAQOOLPEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.64, ALogP 5.18, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): C[C@@H](Nc1nc(NC(C2CC2)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IEWNKIUGPADRRO-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 418.47, ALogP 4.76, HBA 6, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)c1C#N
InChIKey: NJDIIXHOFOAUSB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 342.45, ALogP 4.94, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCC(C)(C)O)nc2cc1OCc1ccccc1
InChIKey: YNYFGLNXGNKCPG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.66, ALogP 4.46, HBA 9, HBD 2, PSA 109.28, QED 0.43
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(Cl)ccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FOGQCAPRSXEPCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.08, ALogP 5.32, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): Cc1c(O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LCBHERHFOXMRNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.44, ALogP 4.17, HBA 7, HBD 3, PSA 117.85, QED 0.36
Compound (SMILES): Cc1ccc(-c2c(-c3cc(F)c(O)c(F)c3)cnc3[nH]ccc23)cc1
InChIKey: MOMPHYXXCRRPRT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 336.34, ALogP 5.19, HBA 2, HBD 2, PSA 48.91, QED 0.53
Compound (SMILES): CN(C(=O)c1ccc(NCC(=O)O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: YKBDCYWCUTWZLF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 3.27, HBA 8, HBD 2, PSA 116.48, QED 0.4
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3ccccc3F)nn12
InChIKey: IFFRSLYDTGDFDN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.25, ALogP 2.98, HBA 5, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIKey: KORBVNCZCNDJHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.37, ALogP 2.04, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): Cc1noc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)n1
InChIKey: XVWFCICYEFSHJF-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 405.44, ALogP 0.27, HBA 9, HBD 1, PSA 129.09, QED 0.64
Compound (SMILES): O=C(CCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: LFATXWJLBURBCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 461.54, ALogP 4.64, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCNCC3)c(OCc2cc(C)ccn2)c1
InChIKey: ZPAATAQFVHQMCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.48, ALogP 4.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1F
InChIKey: MCYOOTPMNAFXJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.68, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC3C4CC5CC(C4)CC3C5)c(C3CC3)cn12
InChIKey: NRRQOBIWEVFABT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.55, ALogP 3.43, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(C(N)=O)cc2)n1
InChIKey: VLCCZXIVAHETDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 426.84, ALogP 4.72, HBA 6, HBD 3, PSA 116.4, QED 0.42
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1
InChIKey: DSOJSZXQRJGBCW-CABCVRRESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 225.29, ALogP 2.87, HBA 2, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc([C@@H]2C[C@H]2c2nsc(-c3cccc(F)c3)n2)cc1
InChIKey: BANSQGQFIJKMLJ-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.45, ALogP 3.26, HBA 5, HBD 1, PSA 85.94, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: IMSITCIHCGGTDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 450.67, ALogP 5.7, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): COc1ccc(Nc2c(N)oc3cnccc23)c(OC)c1
InChIKey: VCSFQEVQFJMCPE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.3, ALogP 3.17, HBA 6, HBD 2, PSA 82.54, QED 0.77
Compound (SMILES): CCOC(=O)c1c(-c2cc(C)cc(C)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: SQNRPWQCDWAEHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.43, ALogP 5.49, HBA 3, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): Cc1cc(C(C#N)c2ccccc2F)nc(Nc2ccc(C#N)cc2)n1
InChIKey: CGZCDBPKRPDRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 343.37, ALogP 4.19, HBA 5, HBD 1, PSA 85.39, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCn4ncnc4C3)n2c1
InChIKey: AWHBPECSQJKHEA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 492.39, ALogP 3.29, HBA 8, HBD 1, PSA 97.42, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)N/N=C1/C(=O)N(CC=C(C)C)c2ccccc21
InChIKey: VWJFFQPRAMXSPL-ZBJSNUHESA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 363.42, ALogP 3.14, HBA 4, HBD 1, PSA 71, QED 0.66
Compound (SMILES): Cc1ncc(Cc2cccc(CO)c2)c(N)n1
InChIKey: WCYNVVXZGIHJNV-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 229.28, ALogP 1.45, HBA 4, HBD 2, PSA 72.03, QED 0.84
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C)S(=O)(=O)C(C)C)cn23)CC1
InChIKey: JLPFAYHFENNCEO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 504.06, ALogP 3.49, HBA 6, HBD 0, PSA 78.23, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]cnc3c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: PPTPKIIVWBVPJA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 374.34, ALogP 4.65, HBA 4, HBD 2, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CC)c1cc2c(cc1NC(=O)c1ccccc1OC)n(C)c(=O)c(=O)n2C
InChIKey: ATFDQVXQRDPKSI-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 410.47, ALogP 2.34, HBA 7, HBD 1, PSA 85.57, QED 0.63
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(Cl)cc3)nc1-2
InChIKey: PLUWAYFHKWYZES-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.85, ALogP 4.15, HBA 6, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): C[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4ncccn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: AUDCBTGZHZNWMI-TYKNXJODSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.58, ALogP 7.07, HBA 4, HBD 1, PSA 61.36, QED 0.32
Compound (SMILES): CC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: OPJAHFPWRJDNDC-HNNXBMFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 273.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 462.43, ALogP 3.68, HBA 6, HBD 2, PSA 98.24, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2Cl)cc1
InChIKey: CZJXEDVYHNBNHV-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 298.73, ALogP 3.89, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(Oc2nccc3occc23)cc1
InChIKey: UMECUVYUQDDXRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.36, ALogP 4.66, HBA 6, HBD 0, PSA 65.97, QED 0.48
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3cccc(OC)c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: BEJURGWGSXWUHJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 3.97, HBA 6, HBD 0, PSA 59.31, QED 0.41
Compound (SMILES): CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC[C@](C)(OCC)C=C23)C1=O
InChIKey: IKNNPZHOLUQDDI-HXOBKFHXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.51, ALogP 4.84, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: RNOQRPNKEQRPOC-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at LasR in Pseudomonas aeruginosa reporter strain
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.78, ALogP 2.25, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIKey: OTOSGGMQBXCIRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 312.39, ALogP 2.34, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)ccn12
InChIKey: ZKUVXTDMDZFHMH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.48, ALogP 2.7, HBA 6, HBD 1, PSA 85.59, QED 0.87
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(CC2CC2)c1
InChIKey: GXXUVYQXYGTVEF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 4.11, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)c(O)c1)C(C)C
InChIKey: HKUUSVDSDNEXSH-QGCAEFKLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1043.37
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOCC3c3ccccc3)c2c1
InChIKey: XGGMHAKFCUIDSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 496.57, ALogP 4.34, HBA 9, HBD 1, PSA 102.33, QED 0.37
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)NS(=O)(=O)c2ccccc21
InChIKey: SOUJRYLSJKODRT-LCYFTJDESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.32, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): Cc1[nH]nc(N)c1-c1ccc2c(c1)OCO2
InChIKey: IZMYIGVFFWARST-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.23, ALogP 1.7, HBA 4, HBD 2, PSA 73.16, QED 0.76
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: HCUFSJFBLVAVGG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.21, ALogP 5.78, HBA 4, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): O=C(N1C[C@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: XIJZONOVYVLTTL-CLJLJLNGSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.54, ALogP 4.4, HBA 6, HBD 1, PSA 80.48, QED 0.43
Compound (SMILES): COc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C
InChIKey: JMUMOCSACQGXBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.55, ALogP 4.07, HBA 6, HBD 1, PSA 100.25, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(F)cc2)c1=O
InChIKey: IXULLLZCNUKGBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3 (unknown origin) using poly(Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 509.47, ALogP 5.58, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): Oc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: BVOHBAMVBZZQMO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.26, ALogP 6.28, HBA 5, HBD 1, PSA 72.29, QED 0.36
Compound (SMILES): CCCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: IDORHNCYWWBDRE-HFTJKPBSSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.39, ALogP -1.12, HBA 7, HBD 6, PSA 156.55, QED 0.27
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CNCCC3)c1
InChIKey: BJGWSKAXBBTCHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.47, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: AVQFHKYAVVQYQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 5354.1 nM (pChEMBL 5.269999980926514)
Descriptors: MW 188.21, ALogP -0.38, HBA 4, HBD 3, PSA 106.41, QED 0.41
Compound (SMILES): COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1
InChIKey: XYLTVAMWWGAIFM-VQHVLOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced cell growth treated for every 2 days for 4 days by hemocytometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4cccnc4)CC3)c3cc(Cl)ccc32)cc1
InChIKey: VQSOLSKXNWIHSL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 605.12, ALogP 4.55, HBA 8, HBD 0, PSA 92.28, QED 0.3
Compound (SMILES): Brc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: MUJAPWNXRVUBOZ-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 294.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 302.21, ALogP 4.09, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): COc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CO2
InChIKey: QOXZMLZKTCPDMQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.35, ALogP 3.07, HBA 5, HBD 1, PSA 74.22, QED 0.82
Compound (SMILES): O=c1cc(Sc2ccc(-c3cccc(F)c3)cc2)[nH]c(=O)n1O
InChIKey: OOYNHUSVEYZKFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1c(OCC(O)C(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LNPOSXZOBSQTAZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 565.58, ALogP 4.86, HBA 8, HBD 3, PSA 127.08, QED 0.23
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: LGEIGCWCSAYZMY-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.59, ALogP 3.05, HBA 8, HBD 2, PSA 113.48, QED 0.42
Compound (SMILES): Fc1cccc(-c2cc(F)ccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: OAHYSTWRKRCVBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.52, ALogP 6.01, HBA 2, HBD 1, PSA 22.27, QED 0.39
Compound (SMILES): O=c1ccc2ccc(OCCCCCCCCCCn3ccnc3)cc2o1
InChIKey: LYZRHAAXZQPVNR-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.48, ALogP 5.19, HBA 5, HBD 0, PSA 57.26, QED 0.33
Compound (SMILES): Cn1cc2cc(COc3ccnn3-c3cc(C(=O)O)ccn3)ccc2n1
InChIKey: AVMUKTXGEVRNOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.35, ALogP 2.43, HBA 7, HBD 1, PSA 95.06, QED 0.59
Compound (SMILES): Cc1cc(OCCCOc2cccc(Cl)c2)ccc1OCC(=O)O
InChIKey: GCPFTBDUNDYKTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.8, ALogP 3.96, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): CC(=O)N1CCC(c2ccc3oc4nc(N)c(C(=O)O)cc4c(=O)c3c2)CC1
InChIKey: JLEKSULAPAVAGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.39, ALogP 2.35, HBA 6, HBD 2, PSA 126.73, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1)NO
InChIKey: ICBZWEXHRSXYBP-FPYGCLRLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 167.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 548.33, ALogP 2.58, HBA 9, HBD 6, PSA 174, QED 0.04
Compound (SMILES): N#CC1(c2cc(Nc3nc(NCC(F)(F)F)nc(-c4cccc(Cl)n4)n3)ccn2)CC1
InChIKey: NQOVQEWIOBPOQW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 446.82, ALogP 4.25, HBA 8, HBD 2, PSA 112.3, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cc3NC2=O)cc1
InChIKey: DEEPDCSUWZPGPP-UHFFFAOYSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Inhibition of DC-SIGN (unknown origin) after 1 hr by fluorescence analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 534.64, ALogP 2.45, HBA 7, HBD 3, PSA 137.73, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: KUBGKOCHEJNDBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.58, ALogP 4.72, HBA 4, HBD 2, PSA 92.34, QED 0.49
Compound (SMILES): NC(=O)c1ccc(N2CC[C@H](N)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AYZCVVFLGFMSQV-HNNXBMFYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.48, ALogP 0.93, HBA 7, HBD 3, PSA 126.81, QED 0.67
Compound (SMILES): Fc1cccc(Cl)c1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: QOOHLXDCOHAFJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.8, ALogP 4.78, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3cccc(OCc4ccc(C(F)(F)F)cc4)c3)coc2c1
InChIKey: FSAZJPSATPWAAX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 456.42, ALogP 6.08, HBA 5, HBD 0, PSA 57.9, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccccc2)C1
InChIKey: HILDAWQZPXOXFH-AWEZNQCLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.39, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(Nc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1
InChIKey: AHMVVGVQCBISOY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.38, ALogP 3.79, HBA 5, HBD 3, PSA 85.4, QED 0.62
Compound (SMILES): CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCN(C)S(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
InChIKey: OCUNVCAWAYDXJE-SIAPTGDMSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1205.12
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(O)cc2)cc1
InChIKey: IISSJEJXPYVNIX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.97, ALogP 3.51, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): Clc1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: PEMXJDNZTLRVBK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 400.87, ALogP 4.78, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): CCc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: GBCJYLNDPKWKRY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.32, ALogP 3.4, HBA 5, HBD 0, PSA 47.26, QED 0.73
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CN)cc1.O=C(O)C(F)(F)F
InChIKey: UQALBNOEUITHCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 0.41, HBA 6, HBD 2, PSA 98.7, QED 0.73
Compound (SMILES): Fc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1
InChIKey: ZTBKQYPIDJISQQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 327.81, ALogP 3.84, HBA 5, HBD 1, PSA 47.04, QED 0.87