lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(CNCCOc3ccccn3)O2)cc1
InChIKey: KEMLNXFOLRBJAU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 390.48, ALogP 3.41, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: SNVYJMWDDMTGPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.3, ALogP 4.75, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: AHTZJFBHGMTYMT-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1042.34
Compound (SMILES): CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
InChIKey: IJQCDAAODIMGGK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of MKP3 (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by phosphatase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 5.04, HBA 4, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AJLSVHJDFCYZDY-VNYTWHDVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.95, ALogP 2.15, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: MIMGVJCCDQKNTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.94, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: OAIPJBOHJDECBD-IBGZPJMESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.37, ALogP 4.37, HBA 5, HBD 2, PSA 100.45, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: HQRNKAQTZUDDEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccsc1OC.Cl
InChIKey: XYHLYANRBAAHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-CVMIBEPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.66, ALogP 0.82, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCCCC2)C1
InChIKey: JOYSTGRIDZTHNY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 508.62, ALogP 5.72, HBA 6, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(F)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LLQUXMYKDFUCSC-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QWBMYZNGVTYTEC-RBGIAVJZSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1150.31
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YBHCEYFNGPBHFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 2041 nM (pChEMBL 5.690000057220459)
Descriptors: MW 479.99, ALogP 4.27, HBA 3, HBD 1, PSA 100.48, QED 0.45
Compound (SMILES): CN1C=CC(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: SEPDPSPSAHPGQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 13685 nM (pChEMBL 4.860000133514404)
Descriptors: MW 436.75, ALogP 3.3, HBA 5, HBD 1, PSA 75.87, QED 0.74
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1nn(C)cc1CC2
InChIKey: UKEVEUBBJJQOLR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.07, HBA 5, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: MIVPJMLTMUJBEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 8514 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
InChIKey: CDAYEBKMDIJVNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: XUDWZNDDTLRWKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 489.58, ALogP 4.24, HBA 7, HBD 4, PSA 137.82, QED 0.13
Compound (SMILES): Cc1c(C)n(C)c2c(=O)n(-c3ccccc3)c(SCC(=O)NC3CCCCC3)nc12
InChIKey: NGRQHJQFWPAFCC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 3.88, HBA 6, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CN[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: GVJVTZIRACSJPP-LBEPJEHYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.62, ALogP 4.49, HBA 7, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): Fc1ccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)cc1
InChIKey: ILDOXTACGLKNNB-KYJUHHDHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 528.74, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OC)c1
InChIKey: QAPSQZCEKHBYDI-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.5, ALogP 2.91, HBA 8, HBD 3, PSA 92.29, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)cc1OC
InChIKey: GJTRIRZIYRVGHG-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.51, ALogP 3.42, HBA 9, HBD 2, PSA 116.08, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FEJPRAOFDSEHTN-QHFNPVRWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1239.46
Compound (SMILES): COc1cccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4cncn34)c2)c1
InChIKey: IGTYMIMUDPIQLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.61, ALogP 4.52, HBA 9, HBD 1, PSA 103.93, QED 0.31
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c3c(c1)OCO3)O2
InChIKey: UIWUAELYQAENKN-FNINDUDTSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.4, ALogP 4.7, HBA 5, HBD 0, PSA 46.15, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)c1
InChIKey: KOSYHFYRKSADPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): Cn1nnc2c(C(=O)NOS(N)(=O)=O)ncn2c1=O
InChIKey: UJNHBHKVLXJTPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.23, ALogP -3.31, HBA 10, HBD 2, PSA 163.57, QED 0.55
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C3CCCCC3)[nH]c(=O)c2s1
InChIKey: XDRYQGAMJKDDOO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 314.41, ALogP 3.73, HBA 4, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: ZQFLHGYVBVENDD-HKUYNNGSSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.5, ALogP 4.53, HBA 5, HBD 2, PSA 68.82, QED 0.5
Compound (SMILES): Clc1ccc2nc(Cc3nnc(Cc4ccccc4)o3)[nH]c2c1
InChIKey: MGBYFKQHWAHEEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.77, ALogP 3.78, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: HJJLFNJCRBRHSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RWZQHGBQESONAD-HXECPNOHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.55, ALogP 1.16, HBA 8, HBD 5, PSA 119.61, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VIVAOOXRWWNIBY-JBFQZJQHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2413.94
Compound (SMILES): COc1ccc(CNc2nc(NC(C)=O)nc3ccccc23)cc1OC
InChIKey: VKTRQOIHJBCMRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.39, ALogP 3.22, HBA 6, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COCCn1cc(-c2ccncc2)c2ccncc21
InChIKey: OVRGOPVESVCREL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 253.31, ALogP 2.74, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: NTEQIAUIPMYBNN-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 403.46, ALogP 5.87, HBA 5, HBD 2, PSA 79.65, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1O
InChIKey: WVJQWYUOPRYSDU-GQCTYLIASA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCCC2)cc1)c1ccccc1
InChIKey: FGGXLZHGRWUMGP-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 27.11 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.62, ALogP 5.79, HBA 6, HBD 2, PSA 75.6, QED 0.24
Compound (SMILES): NC(=O)c1sc(Oc2cccnc2)c2c1CCc1cnsc1-2
InChIKey: PNSCLJRKJNHORL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(F)cc2)cc1
InChIKey: COJZKPBXSMNSKG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys green as substrate by fluorometric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.37, ALogP 4.24, HBA 3, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): CCOP(=O)(OCC)C(CO)CCCc1ccccc1
InChIKey: MVPMGLKKZVPLII-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.33, ALogP 3.64, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: WLGFHMSWPSIARQ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 549.68, ALogP 5.17, HBA 8, HBD 4, PSA 141.48, QED 0.13
Compound (SMILES): COc1ccccc1CNc1nc(N)nc2[nH]c3cc(C)c(O)cc3c12
InChIKey: YGMLBESXJOULON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 4, PSA 109.08, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: UEKVYLMUTALQGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation by measuring ADP production by BRAMA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.03, ALogP 3.49, HBA 9, HBD 3, PSA 143.04, QED 0.43
Compound (SMILES): COc1cc(Br)c(C[C@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-RNFRBKRXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
InChIKey: QXALODMNQYKXPN-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.69, ALogP 3.18, HBA 11, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: PNGCYMVQRLUJQX-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from recombinant homomeric rat GluK2 (V,C,R)a receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.23, ALogP 2.24, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2F)cn1
InChIKey: ZXOJYKOGKAXEMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 471.46, ALogP 5.52, HBA 6, HBD 1, PSA 64.34, QED 0.36
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)NC(C)(C)C)NC3=O)c1
InChIKey: VOYRVLGBGAGOOA-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 601.7, ALogP 4.45, HBA 7, HBD 4, PSA 138.1, QED 0.25
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.93, ALogP 4.55, HBA 6, HBD 1, PSA 89.26, QED 0.48
Compound (SMILES): CC1CN(Cc2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C)c3)cc2)CCO1
InChIKey: FLCVCISWDBTPRS-VMPITWQZSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.51, ALogP 3.35, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): c1ccc(CCNc2nc(NC3CC3)nc3ccccc23)cc1
InChIKey: RLWIYDVUQKJTSM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 304.4, ALogP 3.86, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CN1CCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: YWRCQEUBIJVFBD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.58, ALogP 5.18, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: AHHCCFCZEPVPPH-SXPJZQFOSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 528.35, ALogP -1.91, HBA 12, HBD 6, PSA 244.2, QED 0.2
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: GTFVCAGVTWPZTB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.28, ALogP 3.75, HBA 7, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCNc3nc4ccccc4s3)cc2)S1
InChIKey: WSMOTVLPHXFLIL-WJDWOHSUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transrepression activity at human PPARgamma expressed in HEK293 cells assessed as inhibition of TNFalpha induced NF-kappaB promoter activity pretreated for 4 hrs followed by TNFalpha stimulation after 3 hrs by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.48, ALogP 4.11, HBA 7, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: XFPSNBLQEVROPQ-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 459.58, ALogP 4.34, HBA 7, HBD 4, PSA 99.17, QED 0.3
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c(O)cc1F
InChIKey: HMMSNHMTDUMEDQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 229.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 234.21, ALogP 2.55, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): N#Cc1ccccc1CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: PNVHAOFCDKXBDN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1c1cccnc1
InChIKey: LFILCUQRTDBKGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.67, ALogP 4, HBA 10, HBD 1, PSA 119.7, QED 0.34
Compound (SMILES): O=C(c1ccc(F)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: MTENKAMVZFIDIJ-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.96, ALogP 5.72, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
InChIKey: KJMPMBQYOMBJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 μL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 μL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30° C. for 35 minutes. Subsequently 4.5 μL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 3 nM Eu-labeled anti-His6 antibody, 21 nM streptavidin-allophycocyanin) were added. After 35 minutes incubation at 30° C., plates were measured in a Perkin Elmer EnVision multilabel reader. Concentrations causing 50% inhibition (1050 values) were determined from percent inhibition values at different compound concentrations by non-linear regression analysis.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.96, ALogP 5, HBA 6, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(F)c6[nH]5)sc4-c4ccccc43)cc2)c1
InChIKey: KOMSAQWLRABGKK-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03418
Assay: Inhibition of Respiratory syncytial virus A2 protein N by luciferase reporter-based RSV minigenome assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 698.82, ALogP 7.87, HBA 7, HBD 2, PSA 103.45, QED 0.19
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCC(N)=O
InChIKey: CKFOZCWXDYIASA-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.88, ALogP 0.15, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: DHWBAZRVHBIWTR-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.49, ALogP 7.19, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3cccc(F)c3)cc2)=NN1
InChIKey: TYLCYCPEXJICTR-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.29, ALogP 2.38, HBA 4, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: XLVZUOZTEPGARX-QMTHXVAHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.38, ALogP 1.64, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: XGGIYXZDIKGFST-FVUUGDKNSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.44, ALogP 4.51, HBA 5, HBD 3, PSA 104.56, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK C1156Y mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): CSc1ccc(CN(CCO)Cc2ccc(-c3ccn[nH]3)s2)cc1
InChIKey: MXXZJGRVPWNHNG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.52, ALogP 3.85, HBA 5, HBD 2, PSA 52.15, QED 0.6
Compound (SMILES): COCCN(C)C(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: LXMNDAHJOCFXAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: YKAVZWRGBOWKDP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Fc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)cnc34)cc2c1
InChIKey: FFKHUSNRDZTBEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.25, ALogP 4.14, HBA 3, HBD 2, PSA 66.59, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: GCDSDVNITVBCDW-RUZDIDTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): CC(C(=O)O)N(OCc1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: GGUYVCFPHJRIHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat kidney ALR1 using sodium D-glucuronate as substrate by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): c1ccc2c(NCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: HVPYXDODTWPWJZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 597.77, ALogP 7.06, HBA 8, HBD 3, PSA 87.23, QED 0.13
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccnc3)n2)cc1
InChIKey: JGMPSKINSGZJGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 303.32, ALogP 3.07, HBA 6, HBD 1, PSA 83.72, QED 0.78
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: IWNMAIDPCKYHEC-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 434.48, ALogP 3.86, HBA 7, HBD 0, PSA 89.94, QED 0.44
Compound (SMILES): Cc1ccc(NCc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)nc1
InChIKey: ZZYSRRFOAYTMKM-SFHVURJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.3, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: JVJJADDHVNTRGR-BMGWUDNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 966.11, ALogP -4.6, HBA 15, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: OHSOVCDFCFAJFE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 271.3, ALogP 2.79, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: QIVWZHLPLMDRRN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): O=C(CCC#Cc1cccc(O)c1)NC1=C(C(=O)O)CCCC1
InChIKey: JRSOXQYMKPJHLL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [5,6-3H]-nicotinic acid from recombinant human HCA2 receptor expressed in Flp-IN HEK cell membranes after 2 hrs by microbeta counting method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VHWDNJSFXWJRQI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 466.63, ALogP 4.1, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: FVKDOSLESIJQMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): CCCCCn1c(C)c(-c2cccc(C)c2)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: OTIVQLQNRSKPHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 3.4, HBA 5, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: ALWDGZPJWUVDDR-AUSIDOKSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79