lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3Cl)CC2)ncn1
InChIKey: CMUFMKRXHVSLOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.33, ALogP 5.77, HBA 5, HBD 3, PSA 96.01, QED 0.38
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: QOXUIXKTUXUQPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2(C)O
InChIKey: LSFPMDOETYIHLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.59, ALogP 2.53, HBA 8, HBD 1, PSA 74.49, QED 0.67
Compound (SMILES): CN1C(=O)c2cccc(CC(=O)Nc3ccc(-c4nccs4)cc3)c2C1=O
InChIKey: GXNOOURWOJERGF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.43, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: NSDVRSXAFXUZMA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 525.7, ALogP 4.94, HBA 8, HBD 0, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCCSc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: HGSDPHSGSOIXKQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 706.85, ALogP 7.77, HBA 9, HBD 2, PSA 132.57, QED 0.05
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H]2CCNC2=O)CC1
InChIKey: DBOIRLRAXAVLDQ-SKPFHBQLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.59, ALogP 4.43, HBA 7, HBD 3, PSA 107.09, QED 0.38
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
InChIKey: MAFXVULEXBWULF-POFAQTEGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 584.8, ALogP 3.16, HBA 8, HBD 5, PSA 154.42, QED 0.08
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: WLGQGEYGXRJBAV-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: LKIAMRUEISJNJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): O=C(NCC(=O)N1C2CCCC1CC2)Nc1ccc2cnccc2c1
InChIKey: AZZCTJCXDOFSAV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.41, ALogP 2.9, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): CCC(CC)(c1ccc2ncsc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: VEDMXEFWUSKMSY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 413.57, ALogP 5.26, HBA 4, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(-c3ccc(O)cc3)c2)c1
InChIKey: KBDXKGGQZIHXGB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): CC(C)c1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
InChIKey: WCUKXMUJNMHJPB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.86, ALogP 4.72, HBA 5, HBD 1, PSA 72.42, QED 0.53
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
InChIKey: ROKUNQHDPNNBFU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 68.91 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.79, ALogP 6.29, HBA 4, HBD 2, PSA 57.5, QED 0.23
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](C)C[C@H]2CC(=O)O)cc1
InChIKey: SGMHLZJDGGDXDG-YWZLYKJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.44, ALogP 4.28, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: BWZCFPOGHNHOCC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.36, ALogP 2.62, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: CGUWYITUQXKHQQ-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.3, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.34
Compound (SMILES): CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: WAXGOKRGWNLIQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.34, ALogP 4.59, HBA 3, HBD 1, PSA 62.4, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LCQLNLWLIHDCNV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)nc2ccc(Cl)cc2c1O
InChIKey: GUKQCEOIUKJAQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 340.81, ALogP 3.87, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)c1
InChIKey: BXCVYLDOQZSVNT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.07, ALogP 5.92, HBA 7, HBD 3, PSA 87.75, QED 0.25
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: KEHGZSHXRQPECM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 346.43, ALogP 3.2, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: SCOBRKBPUKEATJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 581.63, ALogP 4.99, HBA 9, HBD 2, PSA 141.45, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(C)N1C(=O)OCC1C2
InChIKey: RJGUTGXZEYYHND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 317.39, ALogP 3.45, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): Cl.Cl.NCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: URQHKSJLPXFGNI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of 3 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in supercoiled pBR322 DNA relaxation after 4 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.39, ALogP 1.33, HBA 7, HBD 4, PSA 117.95, QED 0.35
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MMOUAXSBHFONTL-KARKAFJISA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 609.77, ALogP 3.51, HBA 7, HBD 3, PSA 100.26, QED 0.23
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(-c3ccccc3)[nH]c(=O)c2s1
InChIKey: AWAQNUBRXGAGBY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.37, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIKey: OWCJFUQFNJPKER-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 336.36, ALogP 1.7, HBA 7, HBD 2, PSA 129.75, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4CC(CC(O)(C4)C2)C3)cc1F
InChIKey: BWODMQAKKPEJGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.01, ALogP 4.48, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: JNABJUJULFGYBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.58, ALogP 6.9, HBA 4, HBD 0, PSA 70.4, QED 0.25
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: PSSRRSJCOUNDGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XNHQSXCSYCWXDX-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1487.85
Compound (SMILES): CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: JRZZAZGEVNLNJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.19, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4cccc(Cl)c4)ccc3C)CC2)ncn1
InChIKey: LVGJZXXOTWAVFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 435.92, ALogP 4.4, HBA 5, HBD 3, PSA 96.01, QED 0.53
Compound (SMILES): CN1CCC[C@H](Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: LEPPHANDICKARV-QMMMGPOBSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
InChIKey: KSNYGZADPGAMKR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 519.67, ALogP 5.74, HBA 7, HBD 2, PSA 73.75, QED 0.28
Compound (SMILES): CCCCNc1nc(N)nc(C)c1C#CCN1CCOCC1
InChIKey: KXLQAGQCOYZYAM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 303.41, ALogP 1.26, HBA 6, HBD 2, PSA 76.3, QED 0.63
Compound (SMILES): COc1ccc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)cc1F
InChIKey: CKPIVZZALYEYSZ-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 509.5, ALogP 5.1, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: IFAAOQOFTFMOMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 924.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.42, ALogP 2.23, HBA 6, HBD 1, PSA 140.68, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: DFIPXHHBUZAAEU-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.81, ALogP 4.99, HBA 4, HBD 2, PSA 88.52, QED 0.57
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cnccc1-c1ccccc1)C3
InChIKey: DCZBMLOWMBWVGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 5.66, HBA 3, HBD 0, PSA 16.13, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(N3CCN(C)CC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1
InChIKey: PMDMITWKVFZWHK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.69, ALogP 3.96, HBA 9, HBD 1, PSA 127.02, QED 0.24
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCCCCC3)nc12
InChIKey: GGVIPWZFXUAGPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.92, ALogP 4.58, HBA 6, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): NC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: UYXGVOVYSOYACY-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.49, ALogP 2.18, HBA 5, HBD 3, PSA 125.09, QED 0.33
Compound (SMILES): O=C(O)/C=C/C=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: AKVGNGSTGSNVCF-HIBQRJCCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha-LBD (unknown origin) measured up to 120 sec by surface plasma resonance method
Measurement: Kd = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.44, ALogP 6.13, HBA 2, HBD 1, PSA 50.19, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIKey: WVCRGWDRUUPDIV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 558.65, ALogP 3.96, HBA 8, HBD 0, PSA 93.33, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)cc1
InChIKey: JLZOXIUHWYFQIX-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Oc3ccncc3)c2)cc2sccc21
InChIKey: CPPHTNXPJCUNCO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.42, ALogP 4.68, HBA 5, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: RDGUVFADQBMQIR-MDWZMJQESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.56, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(CC(C)C)CC(C(=O)Nc1ccc(CN(C)C3CCOCC3)cc1)=C2
InChIKey: KMWBRTTZVRXQIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 518.66, ALogP 4.39, HBA 5, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3-c3ccccc3)CC2)cc1
InChIKey: CGRBYZMTNJBCOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.49, ALogP 3.68, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIKey: FJJLWSKBRILGPQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.32, ALogP 1.95, HBA 7, HBD 1, PSA 142.74, QED 0.42
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cc(C)c(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: BZAGXCYJAGMVKJ-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.54, ALogP 1.62, HBA 8, HBD 1, PSA 104.97, QED 0.68
Compound (SMILES): COc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](F)C2)c1
InChIKey: SVRNCSIVYKTOHD-COWZOJLOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.49, ALogP 5.05, HBA 6, HBD 1, PSA 74.6, QED 0.51
Compound (SMILES): O=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: DMSYFHDBYSACBT-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.86, ALogP 2.94, HBA 6, HBD 3, PSA 90.48, QED 0.45
Compound (SMILES): CCCCCn1cc(-c2cn(C34CC5CC(CC(C5)C3)C4)nn2)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: WLLZYBWCVOVHFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [35S]GTPgammaS from human recombinant CB2 receptor expressed in CHO cells after 60 min by liquid scintillation spectrometry assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.63, ALogP 6.64, HBA 6, HBD 0, PSA 65.85, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: FFMZZHIWPSCVTI-JBHLXMFPSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4140.87
Compound (SMILES): CN(C)CC1=CC2=CN(S(=O)(=O)c3ccccc3)C3=CC=CC(O1)C23
InChIKey: TUTKZANFXFVKEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.45, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1cc(F)cc(F)c1F
InChIKey: RRHZFHZAVRUWFD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 275.27, ALogP 3.26, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCN(C)C2)c1O
InChIKey: GCCWSIGQZINSGP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.88, ALogP 2.05, HBA 5, HBD 3, PSA 98.74, QED 0.7
Compound (SMILES): CC(=O)N[C@H](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)cc1)C(C)C)C(C)C
InChIKey: KDOGZCJYQCJPQB-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1013.34
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1CC3N(C)CC2
InChIKey: AKXOIHNFHOEPHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in HEK293 cells by FLIPR assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: OHRULEZZTRRSCU-LOSJGSFVSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.58, ALogP 2.14, HBA 6, HBD 4, PSA 94.06, QED 0.3
Compound (SMILES): CC(=O)/C(=C\c1ccc(O)cc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YJEXSHMLSCZAQQ-HAVVHWLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.55, ALogP 4.41, HBA 5, HBD 3, PSA 91.32, QED 0.21
Compound (SMILES): c1ccc(C2CCCN2c2ccnc3[nH]ccc23)cc1
InChIKey: GUMMAYIOLPYJKE-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.34, ALogP 3.9, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Br)c2)cc1
InChIKey: LUBQRVDDLIHPOY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.52, ALogP 6.99, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)o2)c1
InChIKey: QERYXNYARRSKRJ-XHQRYOPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.08, HBA 7, HBD 2, PSA 158.18, QED 0.57
Compound (SMILES): COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: LGGNLAFJHVCRSF-JMXFTUJVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.56, ALogP 2.42, HBA 7, HBD 0, PSA 80.67, QED 0.27
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccncc2O1
InChIKey: DQTOYLBCZLYHDG-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MJFMMWISMNQZBL-JTSKRJEESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: PNAVNYUSSQXHKC-OSPJATLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by double reciprocal plot method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 552.63, ALogP 6.95, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCOC4)c23)CC1
InChIKey: CHTWGYQDULVTTE-NJIVVBIYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 343.48, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.89
Compound (SMILES): CNNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1
InChIKey: YCLOEBGPQOJQLQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 404.88, ALogP 2.89, HBA 6, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): N#C/C(=N\Nc1ccc(F)c(Cl)c1)C(=O)c1noc2ccccc12
InChIKey: XLPHDYVUBGODSJ-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 342.72, ALogP 3.79, HBA 6, HBD 1, PSA 91.28, QED 0.44
Compound (SMILES): CCC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: OUPXANVWMGEWCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.36, ALogP 0.4, HBA 4, HBD 3, PSA 121.18, QED 0.75
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(N)CC2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: RJTFJQBDICKHOW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 2.34, HBA 9, HBD 1, PSA 133.59, QED 0.34
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccccc3o2)cc1)C(=O)NO
InChIKey: WDVMQNYNPRUMDW-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.5, ALogP 2.03, HBA 6, HBD 4, PSA 137.74, QED 0.32
Compound (SMILES): N#CCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: OYWGNGNFRPMACV-SVSWQMSJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 230.26, ALogP -2.05, HBA 6, HBD 5, PSA 116.74, QED 0.35
Compound (SMILES): CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O
InChIKey: IOPUZOIMJHRZMR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of fluorescein-labeled 16-mer Bak peptide binding to Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 628.81, ALogP 9.64, HBA 3, HBD 2, PSA 83.83, QED 0.13
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1O
InChIKey: BWJJVVGIPCKJAC-QICOWLOGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 478.55, ALogP 3.01, HBA 8, HBD 4, PSA 132.97, QED 0.29
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(C(F)(F)F)c3)nc12
InChIKey: DNOSWGLHBBLEQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.51, ALogP 4.35, HBA 8, HBD 1, PSA 85.81, QED 0.54
Compound (SMILES): CCC(CC)C1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BXJUWBGWNGTBEP-OJMRATDQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 2156.65
Compound (SMILES): CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: IQJHFWBVPBSSGR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.55, ALogP 5.47, HBA 5, HBD 2, PSA 78.84, QED 0.4
Compound (SMILES): O=C(CCCNC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: MSMZMHWGICWIJL-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 22870 nM (pChEMBL 4.639999866485596)
Descriptors: MW 408.46, ALogP 2.03, HBA 5, HBD 4, PSA 119.89, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HHAFMPLQGRQLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.88, ALogP 1.63, HBA 5, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: GWMBPHBWTOWNDM-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LPJACRRWVCRNRH-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 719.29, ALogP 3.85, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
InChIKey: RSWZEDXOZHLOGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.38, ALogP 4.22, HBA 4, HBD 1, PSA 71.63, QED 0.72
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: MDTCMAXQEAFCJU-RHWHMRIUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1676.09
Compound (SMILES): O=C(O)CC(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: JVUZJIJKEITZHI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 475.52, ALogP 1.68, HBA 7, HBD 4, PSA 147.48, QED 0.46