lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2o1
InChIKey: NMWUWVJFPNAQLJ-LICLKQGHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.35, ALogP 2.44, HBA 7, HBD 1, PSA 127.7, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: LCQVFRVYLJHGTQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 2.22, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): O=C(C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1)N1CCCC1
InChIKey: RYJRQSOIHQVIDX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 346.78, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)OCC1CCNCC1
InChIKey: STXKNPNDRQOXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChIKey: VQDPJKYIXPSNQE-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.39, ALogP 4.55, HBA 5, HBD 2, PSA 74.07, QED 0.54
Compound (SMILES): CC(C)CNc1ccnn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: SANAWCGWROTZLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C
InChIKey: GQTGXEZWVWUPJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.27, ALogP 3.2, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCCN3C(=O)[C@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1
InChIKey: UDCVHWNHBVZORU-GDLZYMKVSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.6, ALogP 4.81, HBA 5, HBD 1, PSA 73.95, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)CC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: OSIXNPCBQPAWLY-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.53, ALogP 4.21, HBA 6, HBD 1, PSA 84.42, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1CC(C)C
InChIKey: XSBQPPFACQVDKB-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AGTR1 stably expressed in CHO cells assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 sec by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.73, ALogP 5.74, HBA 6, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)[nH]c2c1
InChIKey: BCWAEMAJIICXQI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)[C@H](F)C(=O)NCc1ccccc1
InChIKey: IHQODKKJCIGLAI-KRWDZBQOSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(=O)Nc1ccccc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: MTIXPNUAYFSOLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 457.53, ALogP 4.88, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)oc2ccccc12
InChIKey: IJICLGVXBRSSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.36, ALogP 3.2, HBA 4, HBD 4, PSA 120.67, QED 0.55
Compound (SMILES): CN(c1cc(NC2CC2)ncn1)C1CCCCC1
InChIKey: WAGOMLNFCQIYAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.36, ALogP 2.82, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): CC(C)(C)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1
InChIKey: XWOAESDHLJNFQI-AWEZNQCLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.49, ALogP 2.54, HBA 6, HBD 3, PSA 110.16, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2Cl)nn1
InChIKey: QKUUPDAUUCNZIT-VQHVLOKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.81, ALogP 3.61, HBA 6, HBD 1, PSA 86.47, QED 0.63
Compound (SMILES): Nc1cc(C(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c2)cc(C(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HPLWGRRNXSDVBP-UHFFFAOYSA-H
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1150.13
Compound (SMILES): CC(C)c1ccc(/C=C2\CCn3c2nc2cc(NCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: JMDPHCWIIZVEIN-CPNJWEJPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.53, ALogP 4.58, HBA 5, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: MUYIFMHNZVUWGX-JJEZKPMQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 26.03 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.58, ALogP 4.11, HBA 4, HBD 2, PSA 73.66, QED 0.46
Compound (SMILES): CCCC(=O)NC1CCCC1
InChIKey: PUTIMADINBSPJP-UHFFFAOYSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Antagonist activity at Pseudomonas aeruginosa RhlR expressed in Escherichia coli DH5alpha incubated for 1.5 hrs by luminescence reporter gene assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 155.24, ALogP 1.85, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3cc(OC)ccc3F)[C@H](C)C2)c(F)c1
InChIKey: UKWJGDDXACZYEM-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC(=O)C(=O)NCCc1ccccc1
InChIKey: BNEWONFMXRTAEO-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.23, ALogP 0.93, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O
InChIKey: KUKJHGXXZWHSBG-WBGSEQOASA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at BLT2 (unknown origin)
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.41, ALogP 4.24, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1
InChIKey: YHMNCGDXVJEIDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 34.09 nM (pChEMBL 7.46999979019165)
Descriptors: MW 499.51, ALogP 5.96, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: HSDVCEWEQSYSJL-LDADJPATSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.33, ALogP 2.84, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)nc1)c1cccc(Cl)c1
InChIKey: WDEBRZXZAXYXPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 425.85, ALogP 4.03, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): COCCNC(=O)C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: QSKDUBPOWRDQFC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.77, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c3)cc2c1=O
InChIKey: CPZOUHPRLUDTSP-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 576.46, ALogP 3.96, HBA 8, HBD 2, PSA 132.28, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)cc1
InChIKey: BJMIBMGVBBSKLH-QUCCMNQESA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 427.55, ALogP 3.41, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4C(O)O[C@H](CO)[C@H](O)[C@@H]4O)cc3)c2n1
InChIKey: OOAZSJXRAFBSOK-UOPNCYNZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CC1CCCN1c1ncnc2[nH]ccc12
InChIKey: PFKOCKCPPMZYIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: RZFNIEFXPGSAIC-UHFFFAOYSA-M
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC binding to recombinant wild-type human TRAP1 expressed in Escherichia coli BL21 (DE3) measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 814.75, ALogP 9.01, HBA 8, HBD 1, PSA 88.08, QED 0.06
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-PTJHPHGDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)N[C@H]1CN2CCC1CC2
InChIKey: RRQOIEPFLLEXMG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 339.41, ALogP 3.71, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc2sc(N3CCNCC3)nc2c1)c1cccc2ccccc12
InChIKey: LZZVDAXTGLBILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.55, ALogP 3.66, HBA 6, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VJNXFYYMLLENDV-WGXRPPGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 37.41 nM (pChEMBL 7.429999828338623)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.16
Compound (SMILES): N#CN1CC(OCc2ccc(-c3cccc(OCc4ccccc4)c3)cc2)C1
InChIKey: SOTOBSKFTYOGRP-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.45, ALogP 4.61, HBA 4, HBD 0, PSA 45.49, QED 0.57
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WWXRDVLUIBXDOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 553.63, ALogP 2.11, HBA 11, HBD 2, PSA 164.62, QED 0.36
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(C(C)C)cc1
InChIKey: DMRAWINBQWNQTF-KRAQOUCESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 54893 nM (pChEMBL 4.260000228881836)
Descriptors: MW 537.81, ALogP 7.82, HBA 4, HBD 2, PSA 62.72, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OAKACACJLAKSFQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.46, ALogP 4.17, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c(nnn1-c1cc(F)c(-c3ccccc3F)c(F)c1)C2=O
InChIKey: OPELOLGTZAXSQV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.36, ALogP 4.14, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N(C)C)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: PVCLLYCIQFNIBB-GGRGIUQZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 633.11, ALogP 4.2, HBA 10, HBD 4, PSA 172.05, QED 0.23
Compound (SMILES): Cc1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: BYAAVWKHBOZJEY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 205.26, ALogP 1.91, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCC4N=C(C5CC5)OC4C3)c2)cc1
InChIKey: WPKLBSCLHAHZLO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.59, ALogP 4.63, HBA 5, HBD 1, PSA 71.36, QED 0.54
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: KRKFZQHOFUYKPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 545.6, ALogP 4.87, HBA 8, HBD 2, PSA 114.69, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: JPLMTRBFQWWSNR-RQZCQDPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.73, ALogP 2.98, HBA 3, HBD 2, PSA 70.14, QED 0.58
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1
InChIKey: BXSXNNVIRFGAGM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.94, ALogP 5.47, HBA 7, HBD 0, PSA 61.11, QED 0.45
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)c(N(C)C)cc1O
InChIKey: LFCKZQCWXJBSRF-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: WUYJTKVQECUKMU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.42, ALogP 4.78, HBA 4, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: BFZAYDPDDGYOSQ-RRPUWOKSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.06, ALogP 2.28, HBA 7, HBD 3, PSA 133.64, QED 0.41
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)c(C)c(n3n2)NCCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: KETAIMDLEQKAHR-UGKGYDQZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Human respiratory syncytial virus A2 Fusion protein expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 491.64, ALogP 3.69, HBA 8, HBD 2, PSA 101.02, QED 0.56
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: MBBFXCWMXDGUHX-PKTZIBPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.62, ALogP 3.37, HBA 5, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2OC(F)(F)F)nc1C(=O)Nc1ccc(Oc2ccnc(C(=O)NCCCN3CCOCC3)c2)cc1
InChIKey: ZAVUULHSHHOAKO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 5 to 10 mins followed by substrate addition and measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 652.63, ALogP 4.33, HBA 10, HBD 2, PSA 136.91, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2cccc(OCc3ccccc3)c2)N1
InChIKey: JLHKAVZBPMWOMO-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.54, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NC[C@H]1C[C@H](n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1
InChIKey: LLILNSIZQATGGP-MJHDQNEOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.35, ALogP 3.96, HBA 3, HBD 2, PSA 59.63, QED 0.76
Compound (SMILES): COc1ccc(Oc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1
InChIKey: VIDKIEAXAKFSHN-NYYWCZLTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.35, ALogP 3.55, HBA 5, HBD 2, PSA 80.68, QED 0.42
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)C(=O)NC2=O)cc1
InChIKey: RHYZROVMVONXSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.88, ALogP 4.08, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: FTPVMITWJIXRGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.42, ALogP 2.16, HBA 10, HBD 1, PSA 125.53, QED 0.52
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(Cl)c(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VTXWGDGFGQTEFE-ZMSDIMECSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 688.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.94, ALogP -0.38, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3nnn[nH]3)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: DOPLNSBRWHXAPG-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 431.4, ALogP 4.12, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCO[C@H](C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WHADOAGYFAXJSS-QGUKFAFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.69, ALogP 3.16, HBA 6, HBD 2, PSA 99.18, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc1cccnc1)Cc1cccc2ccccc12
InChIKey: HETXCPWULXTMSC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 2 mins followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 570.76, ALogP 6.2, HBA 6, HBD 3, PSA 92.35, QED 0.19
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3C3CC3)cc2c1
InChIKey: UMARCMGAEFUNCC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.5, ALogP 4.05, HBA 3, HBD 3, PSA 85.43, QED 0.58
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VDLNDIFFGWXVCP-UPHRSURJSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.28, ALogP 3.9, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cc(F)cnc45)C3)n2-c2ccccc2F)n1
InChIKey: ITIZYYXRCNBXRH-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.51, ALogP 4.54, HBA 7, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1c(C)cccc1OC
InChIKey: JHQRYPJEIHSZCU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.35, ALogP 2.6, HBA 5, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3
InChIKey: UFWMRMACSTWQNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 292.38, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(F)ccc34)C(=O)NC2=O)c1
InChIKey: QKUAPXUJFYVECA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.39, ALogP 3.01, HBA 4, HBD 2, PSA 80.2, QED 0.53
Compound (SMILES): CC#CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: IPBWLBLHCJIENV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.41, ALogP 4.17, HBA 3, HBD 3, PSA 82.8, QED 0.33
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](C(=O)O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: GPGPWTGVBMLDEZ-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 567.09, ALogP 7.25, HBA 5, HBD 1, PSA 82.79, QED 0.22
Compound (SMILES): COc1ccc(CCCNCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: AYHBIAHPJXZWTL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 372.42, ALogP 1.99, HBA 6, HBD 4, PSA 100.05, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIKey: RXGQJBAODRDPES-MZJWZYIUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.51, ALogP 7.06, HBA 6, HBD 1, PSA 80.42, QED 0.13
Compound (SMILES): CCN(C)c1nc(N(C)C2CCNCC2)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12
InChIKey: UGVXOZBNOFZTCH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.65, ALogP 2.43, HBA 9, HBD 2, PSA 108.28, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO)cc1
InChIKey: HPNHCYOWGTWHGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.53, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccncc21
InChIKey: OQJMMRLDVISQLX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 3.37, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Nc5ccccc5)C4)cc(C)nn23)cc1OC
InChIKey: MLMWDEUDKBAQOF-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.58, ALogP 4.43, HBA 7, HBD 2, PSA 93.02, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@H](O)C1
InChIKey: GPPGVZHRGKGFMG-KYZUINATSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 332.75, ALogP 1.95, HBA 8, HBD 2, PSA 111.97, QED 0.75
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCc2cccc(O)c21
InChIKey: SGBVBNGLCNCGEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 404.31, ALogP 5.41, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to CDK7 (unknown origin)
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 344.44, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.87
Compound (SMILES): CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2nnc(-c3cnc4n3CCOC4)[nH]2)C1
InChIKey: YOEMHPNSBSSSHI-WBVHZDCISA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 476.46, ALogP 3.21, HBA 7, HBD 1, PSA 98.16, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(=O)C2(CC1)c1ccc(Cl)cc1CCc1cccnc12
InChIKey: QLDWVAMHAOOXSJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 3.94, HBA 4, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(=O)NC)nc3c2)nn1)C(F)(F)F
InChIKey: OMYLTMKYXDGXRB-HSZRJFAPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.46, ALogP 4.2, HBA 6, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(N([C@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZGCAXGWKZBFCEZ-LJQANCHMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.66, ALogP 4.5, HBA 7, HBD 1, PSA 127.28, QED 0.3
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)n1C)c1ccc(Cl)cc1
InChIKey: JUJQNPDYNQYEEF-GFCCVEGCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.87, ALogP 4.07, HBA 6, HBD 1, PSA 64.74, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-GVDBMIGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MFFLSLHWVKDGIM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.44, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cccc12
InChIKey: RTHQSDYTDOOGHE-SMFNEFCRSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.72, ALogP 5.18, HBA 5, HBD 3, PSA 89.87, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(OCC(O)CN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: AWJQTLFPUKLVQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.54, ALogP 2.35, HBA 9, HBD 2, PSA 110.91, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: RRLLPEUJXBWXEF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 592.63, ALogP 4.94, HBA 8, HBD 2, PSA 110.09, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1
InChIKey: CMWIBKSOZXOJRP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.59, ALogP 4.65, HBA 7, HBD 3, PSA 113.18, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: XLXHFKUCYQVRMD-GIJQJNRQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.74, ALogP 3.29, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N
InChIKey: YGGCZIMZAPEAIL-MXIWAKDPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 535.52, ALogP -0.1, HBA 10, HBD 6, PSA 187.48, QED 0.1
Compound (SMILES): O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C/C1=C\N1CCOCC1
InChIKey: KEODEZBMFGQVDQ-PABFRNLHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 9557 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.26, ALogP 1.71, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: ZJQBMKJGPGWHCD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 2 hrs in presence of ATP by fluorimetric plate reader assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.36, ALogP 2.97, HBA 4, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccc(C#N)cc2)CC1
InChIKey: NNTRWHBIVTUJEX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 6864 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.52, ALogP 5.84, HBA 4, HBD 1, PSA 76.44, QED 0.43
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: DPIADQRRIKEVRJ-VVMVZBAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 566.6, ALogP 3.18, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ncco2)n2c(nc3ccccc32)N1
InChIKey: KROGYTVNKZCWBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1)c1ccc(Cl)cc1
InChIKey: GAGFQORKDCBVQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 512.02, ALogP 5.04, HBA 8, HBD 2, PSA 113.94, QED 0.18