lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: MSMRGHNSJWZSIL-RPXHOIECSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 855.09, ALogP 0.87, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCOCc2ccccc2)n1
InChIKey: ZSDTULCLIFGBRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: FLXNYPCDBXLLFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8023 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.45, ALogP 4.9, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: HRZCTRGNLVWTGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]-flumazenil from rat GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccccn1
InChIKey: WSSGGWJDFPMJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Cl.Fc1ccc(Cl)c(OCCNCc2cccc(Cl)c2)c1
InChIKey: ZDAMJJLTDPKGQL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.19, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): CCCc1cncc2c1CC[C@@H]1CNCCN21
InChIKey: VYXNIKAQYHJXKC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK293 cells incubated for 45 mins by radioligand binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: JAKWUGLUSDOLNE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
InChIKey: PAFLSMZLRSPALU-MRVPVSSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 198.17, ALogP 0.09, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: VMZFKKBREQXYCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.49, ALogP 3.66, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XMDFFLGMSCXCQA-XPWALMASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2CCO)CNC3=O
InChIKey: OCMCHCVNRKLMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of recombinant GST-tagged human MLK1 KD (1 to 500 residues) expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.5, ALogP 4.59, HBA 4, HBD 3, PSA 79.28, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: XAVUUMXOBISVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 416.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: ASSDKAOEJMKTBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 33940 nM (pChEMBL 4.468999862670898)
Descriptors: MW 548.04, ALogP 3.96, HBA 8, HBD 1, PSA 124.43, QED 0.37
Compound (SMILES): O=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: UOXQKFLDAXTYKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 533.44, ALogP 4.28, HBA 5, HBD 2, PSA 94.91, QED 0.56
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: PWTPFCZIUPMVTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cnccn3)c3ccccc3n2)c1
InChIKey: QDODJLGZFKWWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5cccc(OC)c5)C3O4)cc2)cc(OC)c1
InChIKey: ZUZIZHOCOWBFKN-BQYQJAHWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 612.7, ALogP 6.45, HBA 8, HBD 1, PSA 100.52, QED 0.16
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: QDTWVGMVXSUFAG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 475.55, ALogP 3.01, HBA 6, HBD 3, PSA 121.87, QED 0.29
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl
InChIKey: BTSHMWHJJDABNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OIYYXEBKWAWQQR-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1459.79
Compound (SMILES): CCNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: AGVJHFPAJUYTNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CCC2
InChIKey: XUTYCDDDHNLXNF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.89, ALogP 4.13, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: LIMVHYLYRVXWQG-CMDGGOBGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 604.68, ALogP 6.99, HBA 7, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3ccc(Cl)cc32)cc(C)c1F
InChIKey: HQRYJQRNCCMWFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.88, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: MJTPMHFMIZNDEU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 3, PSA 125.37, QED 0.37
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)N)c(C(F)(F)F)c2)c(F)c1
InChIKey: KMHRABISHFQKDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 505.51, ALogP 5.06, HBA 4, HBD 3, PSA 97.21, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccn(Cc4ccc(F)c(F)c4)n3)no2)cc1
InChIKey: HQIBYGBXHLZFED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 5.05, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2c(C)cc(C)cc2C)CC1.Cl
InChIKey: GYTCDYBYSPYDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5-HT2A receptor after 60 mins by liquid scintillation counting method
Measurement: Ki = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.52, ALogP 4.21, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)cc1
InChIKey: VSTUWRQZHQVVOB-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 566.73, ALogP 6.86, HBA 7, HBD 2, PSA 93.15, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)cc1
InChIKey: XZPYWTFDULVLJE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 373.46, ALogP 3.68, HBA 5, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1C(F)F
InChIKey: RJAGHFCAXLPKOE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: JZQCGQXYCJPQBB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 333.44, ALogP 4.24, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
InChIKey: FBNRMKHUDIPAGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.7, HBA 5, HBD 2, PSA 84.14, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: UQHZUHJSKSFGSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CC(C)(O)CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: RHLFGMGTNLPFMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COC(=O)CCc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: JYYKAPLKPNEVIM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.43, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): Clc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AHQGXNOGLWRAMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 513.98
Compound (SMILES): Oc1ccccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: LTMZODDNOIYYSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): COc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MCIONIFRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N(C)C)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: GIXQKXQQOMPHPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.68, ALogP 7.97, HBA 5, HBD 0, PSA 47.36, QED 0.15
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human 5-HT1A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: PBRHWMDJSZEWLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 659.55
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: WMPTZMARAYBKFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.34, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCTVTYJFSKGOLP-MRBSGALFSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1647.98
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): S=C=NCCCCCCCCCCc1ccccc1
InChIKey: YBYYJVWCELMDBH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 275.46, ALogP 5.45, HBA 2, HBD 0, PSA 12.36, QED 0.3
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1Cl
InChIKey: LPFVSKUSIPLIJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: QXMPFULBALJFJX-QNGWXLTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated followed by substrate addition
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 673.8, ALogP 5.48, HBA 9, HBD 2, PSA 125.57, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CCC3(C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: WIYXXXURJLHAGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cell membranes assessed as reduction in GTPgammaS binding after 30 mins by microbeta counting method
Measurement: IC50 = 249.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.66, ALogP 7.24, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GCTKTFKNHOBZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at 5-HT1A receptor in Sprague-Dawley rat hippocampal membranes after 90 mins by microbeta scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.41, ALogP 4.66, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(=O)ccc2c1
InChIKey: LOUXUHOSYWFSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5cccc(OC)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: YMQILEPZVWXOOS-ULBMYSQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human BRD2 BD1 after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCCc2ccccc21
InChIKey: ZYPZICFGURDSJH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 330.23, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells assessed as reduction in benzo(a)pyrene-induced toxicity by measuring B[a]P EC50 at 2 times IC50 by MTT assay (Rvb = 0.8 +/- 0.14 uM)
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc2[nH]ccc2c1
InChIKey: QXASCHSJGMLVJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 267.36, ALogP 3.98, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): COc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1
InChIKey: CKMMFRDXLHQBHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 465.51, ALogP 5.92, HBA 7, HBD 1, PSA 98.95, QED 0.34
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1
InChIKey: NJNMLUNJOFKGRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.51, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A catalytic domain (580 to 919 residues) (unknown origin) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BNSADWSGWCWEGZ-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1662.01
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)c1)NO
InChIKey: OYEWMAMNRZKRSA-NYYWCZLTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human 5-HT1A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: FMVOJJFOZGTECJ-OALUTQOASA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 415.97, ALogP 2.4, HBA 6, HBD 2, PSA 77.31, QED 0.8
Compound (SMILES): CCOc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: DDEWIBSZGWCKDX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 2.93, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIKey: JBIYFAVZTBQJSB-CVDVRWGVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.35, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(F)ccc21
InChIKey: CGYHBPYQNXCVBP-HMMYKYKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 379.48, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=C=S
InChIKey: BARJBEHYTMHBBK-ZUIPPAGJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.66, ALogP 6.74, HBA 3, HBD 1, PSA 41.46, QED 0.12
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: LOFSBHHVAQHBFQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as inhibition of LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CNc1ccc(C(N)=O)cn1
InChIKey: HDWPOVNHZLSOTE-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12
InChIKey: HCUCIJYVGFNKLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.44, ALogP 4.93, HBA 6, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: UERWPTHXIGGIIS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)c1
InChIKey: VQNYVHZTODZLPB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH1 in Wistar rat brain homogenates using [3H]anandamide as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 546.67, ALogP 4.75, HBA 6, HBD 3, PSA 122.99, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc(C(=O)NO)c1)C(=O)Nc1ccccc1
InChIKey: OYBWOGQLCHLRMC-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.45, ALogP 1.75, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc31)C2
InChIKey: PWBFGGSRGAQQKP-LBLBPIOVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 555.65, ALogP 4.86, HBA 7, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc(OC)c1OC
InChIKey: CIQFBQFXUFRSMV-JXMROGBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C3COC3)cc2c1=O
InChIKey: BXBISRAIFJWVDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.49, ALogP 3.89, HBA 7, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: HAASTYOQOBYQGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.43, ALogP 2.02, HBA 4, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc3ccccc3c2)cc1
InChIKey: YZQYBFZSTJRDFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.41
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1
InChIKey: JZDYOBHCWSOFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.44, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIKey: NRIOSWMWPZVRKF-ZEQRLZLVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 514.51, ALogP 4.13, HBA 6, HBD 2, PSA 77.31, QED 0.52