lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by surface plasmon resonance analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: ITSLQBGAWSNDGU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of voltage-gated Na channel 1.4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-2 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPKLZQLYODPWTM-LVVAJZGHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.58, ALogP 6.54, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of catecholase activity of tyrosinase in mouse B16 cells assessed as dopachrome formation
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): COc1cc2c3c(c1)-c1c(O)cccc1C[C@H]3N(C)CC2
InChIKey: UGNGRDRWDHJJJI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: UPNYTTDLLBLJGJ-VIZOYTHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full-length human estrogen receptor alpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 263.68, ALogP 3.23, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Microsomal prostaglandin E synthase-1 (SINGLE PROTEIN), Sus scrofa
UniProt: Q2TJZ7
Assay: Inhibition of guinea pig mPGES1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Binding affinity to human pancreatic recombinant 1B PLA2 expressed in Escherichia coli by resonance energy transfer assay in presence of trimethyl-ammonium-diphenylhexatriene
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at wild type human TGR5 expressed in HEK293 cells assessed as rise in intracellular cAMP level incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of 1,25-dihydroxyvitamin D3-induced SRC1 coactivator peptide recruitment after 16 hrs by luciferase reporter gene based two hybrid assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(COc3ccccc3)cc2)o1
InChIKey: VYTMHGLYHLPDFE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 3.94, HBA 5, HBD 0, PSA 76.12, QED 0.61
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VGYASWDHSIVABN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.92, HBA 5, HBD 1, PSA 93.29, QED 0.44
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK as substrate pretreated with enzyme for 30 mins followed by incubation with substrate for 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: OMMOSRLIFSCDBL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human 3HA-tagged dopamine D1 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IRIFESWSRQBRPW-CKWXOEDFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1092.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWOMHJBSXPGKKS-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1078.12
Compound (SMILES): COc1cccc(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 956.16, ALogP 3, HBA 9, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: LYFBDMFXIXDJSD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(CCO)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GLCMDXVOFNDXMC-DISLKRJHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.65, ALogP 2.35, HBA 10, HBD 3, PSA 142.83, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC(F)(F)F)cccc4c3)c2cc1OC
InChIKey: RBZINWUMPZNWCZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.42, ALogP 5.49, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCCC5)cccc4c3)c2cc1OC
InChIKey: KEGATCOFPMKYRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.52, ALogP 5.87, HBA 5, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5(C)CC5)cccc4c3)c2cc1OC
InChIKey: IZZAJZCFAZXNDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CCC5)cccc4c3)c2cc1OC
InChIKey: BYYYCNUDMZSOGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.49, ALogP 5.48, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC(C)C)cccc4c3)c2cc1OC
InChIKey: REKQXOMQYIHNKM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.48, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): CCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BEVPJXUTHBNTLS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.45, ALogP 4.95, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: ZATGFXTWDKIEKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.46, ALogP 5.09, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): Cc1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: ACYBOEVFMUHYEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 353.51, ALogP 5.24, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: HFLGPAUKVFOIOT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.42, ALogP 4.56, HBA 5, HBD 1, PSA 69.68, QED 0.54
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NCC5CC5)cccc4c3)c2cc1OC
InChIKey: LFDJFILTWUNEEP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.49, ALogP 5.34, HBA 5, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.25, ALogP 1.51, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(N)cc23)C1(C)C
InChIKey: XCWLLVVZCVZVHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 57.25, QED 0.65
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: MWGXGTJJAOZBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 247.3, ALogP 1.89, HBA 5, HBD 2, PSA 89.71, QED 0.86
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccccc23)C1(C)C
InChIKey: NQTMRZNYLIGQCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 339.48, ALogP 4.93, HBA 3, HBD 0, PSA 31.23, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: MCDBKPBDTVBVTL-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.5, ALogP 0.59, HBA 7, HBD 2, PSA 124.84, QED 0.66
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 318.49, ALogP 3.89, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): S=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIKey: FJGOTAJCEJCFEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.63, ALogP 5.16, HBA 5, HBD 0, PSA 11.41, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-MBJXGIAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: OHQURRXQRSULTO-RKQHYHRCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](N)CC(C)C)c(C)c34)ccc2[nH]1
InChIKey: XQSGLDYOIWDBIR-CRAIPNDOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyresorufin
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.54, ALogP 4.44, HBA 8, HBD 2, PSA 116.76, QED 0.34
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC[C@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-NFBKMPQASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor by GTPgamma(35)S binding assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: WBQCKUNNRLRPOG-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.48, ALogP 0.79, HBA 7, HBD 2, PSA 124.84, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: OSOOMYVRUVOQLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 350.79, ALogP 1.76, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-TZMCWYRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyresorufin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIKey: SJDOZKJTMVUAKV-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxyresorufin
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.44, ALogP 3.03, HBA 8, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: BRQIZRLRULPMKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.34, ALogP 1.1, HBA 5, HBD 3, PSA 113.65, QED 0.74
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YDFKITVDFUHUQY-DATHZOKXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.66, ALogP 2.14, HBA 10, HBD 2, PSA 125.84, QED 0.35
Compound (SMILES): COc1cccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c12
InChIKey: JKHZPISEYADUGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: ODZNNZYRBRRREX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3713.2 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.24, ALogP 1.86, HBA 5, HBD 3, PSA 113.65, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(N)=O)cccc4c3)ccnc2c1
InChIKey: ISVKXCPIKLZVQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 60 mins
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 344.37, ALogP 4.29, HBA 4, HBD 1, PSA 74.44, QED 0.6
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: OQPUCENNUFNCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase2
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-NTSWFWBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-PHDIDXHHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: FNVQWFPDIYQCSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 83.67, QED 0.56
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YNHUJCRFFWWTHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA expressed in Baculovirus infected T.ni cells using Biotin-aminohexyl-Ala-Arg-Arg-Pro-Met-Ser-Pro-Lys-LysLys-Ala-CONH2 as substrate measured after 20 to 30 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YMZHRXONGJQIMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: VHKZGNPOHPFPER-ONNFQVAWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: HZYVHWDHIRWTNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 3423 nM (pChEMBL 5.46999979019165)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21
InChIKey: QGLHZICYIJSLGU-ZCXUNETKSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.51, ALogP 2.39, HBA 6, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: OSMXTIVEGNMCKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1
InChIKey: WTCHDUNWZHYYBS-VXLYETTFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIKey: JIKPDMWMLNNJQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.43, ALogP 3.62, HBA 8, HBD 1, PSA 94.04, QED 0.53
Compound (SMILES): Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
InChIKey: JYGNOLIKBUTZNC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.71, ALogP 9.16, HBA 2, HBD 0, PSA 34.14, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as sodium-dependent [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): N[C@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity at iGluR5(Q) receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): N[C@@H](Cc1nsnc1O)C(=O)O
InChIKey: SEVVPWOEIHLQGH-REOHCLBHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity at iGluR5(Q) receptor expressed in sf9 cells by radioligand binding assay
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 189.2, ALogP -0.8, HBA 6, HBD 3, PSA 109.33, QED 0.57
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: HQHSJJZIICGOIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: HFLCZNNDZKKXCS-OUUBHVDSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 376.41, ALogP 0.46, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IBPXYDUJQWENPM-XZOQPEGZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 T292A mutant
Measurement: IC50 = 303.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 593.67, ALogP 4.54, HBA 5, HBD 5, PSA 128.43, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIKey: HLGHNIDFCLZGPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.86, ALogP 5.12, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: MDBBPOZQZACUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)noc12
InChIKey: SWNPCLQLHUWVAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 10707 nM (pChEMBL 4.96999979019165)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of voltage-gated Na channel 1.3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: PGKMOUOGPCFQTK-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: NTHMDFGHOCNNOE-ZJUUUORDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB170 by luminescence induction assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: SEFWYTXTKMMUEF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.85, ALogP 4.42, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): Oc1ccc2[nH]ccc2c1
InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 133.15, ALogP 1.87, HBA 1, HBD 2, PSA 36.02, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12
InChIKey: AFNHHLILYQEHKK-BDAKNGLRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assay
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 264.29, ALogP -0.96, HBA 5, HBD 4, PSA 105.24, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: DLPARMNJOHFOLU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.43, ALogP 5.34, HBA 4, HBD 3, PSA 93.18, QED 0.45
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1
InChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of PGF synthase in IL1-beta treated human A549 cell microsome assessed as inhibition of PGF2alpha production after 1 min in presence of 50% FBS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.82, ALogP 5.93, HBA 3, HBD 1, PSA 76.26, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)noc12
InChIKey: PATGADWTCHRVOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.4, ALogP 5.75, HBA 5, HBD 3, PSA 102.41, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)noc12
InChIKey: UQHQUPSFNPQLNI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-LBSADWJPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIKey: FIQGIOAELHTLHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 428.49, ALogP 0.83, HBA 8, HBD 3, PSA 137.03, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QBYUNVOYXHFVKC-GBURMNQMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 483.72, ALogP 4.43, HBA 4, HBD 3, PSA 103.7, QED 0.46
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
InChIKey: QDKLRKZQSOQWJQ-AKAMJVKKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full-length C-terminal flag-tagged human HDAC11 expressed in HEK293T cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 602.81, ALogP 8.91, HBA 6, HBD 3, PSA 111.9, QED 0.08