lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc2[nH]c(=O)[nH]c12
InChIKey: VZNDQBSQQNZWQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 375.37, ALogP 2.3, HBA 6, HBD 3, PSA 118.27, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(C)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: JXPXSJRYIIVYSJ-HPAWZSKOSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1895.16
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)OCc2ccccc2)n1
InChIKey: DPJZEKKSWULRNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.38, ALogP 3.67, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1O
InChIKey: OFDZKVGFWMKZAM-ZILBRCNQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 691.54, ALogP 0.36, HBA 20, HBD 6, PSA 263.43, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1Cn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XUEFUQKBVBIVEY-POSGIZIBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 912.84, ALogP -7.11, HBA 16, HBD 12, PSA 429.94, QED 0.1
Compound (SMILES): O=c1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)c[nH]1
InChIKey: XBNOINSOUBXUOE-OYRHEFFESA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.49, ALogP 3.22, HBA 3, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): COc1cccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c1
InChIKey: XTTOGFYLWHCQHI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.5, ALogP 4.35, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2c(F)cccc2-c2nnn[nH]2)cc1
InChIKey: DOMGSUAGPLXJRM-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.53, ALogP 6.18, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CC(CN1CCN(c3ccccc3)CC1)O2
InChIKey: DJJYMRGYBSNEHG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: SAHMNRNXZPYQHB-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.77, ALogP 6.53, HBA 8, HBD 3, PSA 112.24, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cccc(Cl)c32)cc1
InChIKey: QSEHFJPJEYGBDL-IVGNLCKYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.88, ALogP 4.02, HBA 6, HBD 4, PSA 114.26, QED 0.2
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1
InChIKey: HUEFCZQBCLCHHX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.57, ALogP 6.21, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): O=C(CC1CCNCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: QODICCGCPVNPQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.5, ALogP 1.74, HBA 7, HBD 3, PSA 96.22, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2c(OC)cccc2OC)CC1
InChIKey: KQOUZLPXTJGDIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.52, ALogP 3.76, HBA 8, HBD 0, PSA 73.36, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)O1)C2
InChIKey: LZCFSKXKEPPLFS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.79, ALogP 4.67, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)NS(C)(=O)=O
InChIKey: KKGKBXNTBPRTCQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.13, QED 0.48
Compound (SMILES): O=C(NCCCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VNYGZGHPGXQMGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.89, ALogP 7.37, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: REIJWEGIIFXBKT-LXJAOZTISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1058.27
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: YATDNVFIQJDCRK-ACRUOGEOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.63, ALogP -0.36, HBA 7, HBD 6, PSA 193.87, QED 0.18
Compound (SMILES): Nc1cc(NCc2ccc(-c3ccccc3)cc2)nc(N)n1
InChIKey: ULHAPVMXAOPDEA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.36, ALogP 2.92, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cnc(Cl)cn4)C3)c(N)c12
InChIKey: VWSYDBZXSBZBRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.29, ALogP 2.3, HBA 8, HBD 2, PSA 109.92, QED 0.68
Compound (SMILES): Nc1nc(Cc2ccccc2)c2nn[nH]c2n1
InChIKey: AECBIQFXACFWEM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 226.24, ALogP 0.92, HBA 5, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(C)C)cc3o2)cc1
InChIKey: LDSKYHJNCARWJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.4, ALogP 3.29, HBA 7, HBD 1, PSA 109.52, QED 0.7
Compound (SMILES): CNC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: IQOIYVOYKZHJJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 419.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIKey: FVXKJSPNIMXFFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.43, ALogP 2.26, HBA 6, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(=O)C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CHCJZXNIBIVOCD-SQJMNOBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 603.54, ALogP 3.75, HBA 4, HBD 2, PSA 103.94, QED 0.41
Compound (SMILES): O=C(CCCSc1nc(=O)c2c([nH]1)CCCC2)Nc1ccc(F)cc1
InChIKey: FNJYGVDTJGJMMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to C-terminal 8-His tagged human MMP-9 hemopexin-like domain (Ala20 to Asp707 residues) expressed in 293E cells by fluorescence spectroscopy
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.44, ALogP 3.3, HBA 4, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1
InChIKey: KHJSOUVMRXCDCS-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.39, ALogP 3.72, HBA 7, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(F)(F)F)c12
InChIKey: VDLHXTNKMYCFFW-WBVHZDCISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length BTK (unknown origin) expressed in baculovirus infected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 peptide as substrate incubated for 60 mins followed by further incubation with substrate and ATP for 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.53, ALogP 5.53, HBA 7, HBD 2, PSA 118.51, QED 0.3
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)[C@H](C)N(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIKey: VCLBFHAEHYVLJA-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.35, ALogP 4.12, HBA 2, HBD 2, PSA 64.78, QED 0.62
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)CC(=O)N1
InChIKey: JKNRQSGWJJMJKL-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 559.71, ALogP 0.75, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): CSc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ZMQPTBIGGCCUBB-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.51, ALogP 2.95, HBA 6, HBD 1, PSA 86.09, QED 0.7
Compound (SMILES): O=C(Nc1nc(-c2cccnc2)c(CN2CCCC2)s1)C1COc2ccccc2O1
InChIKey: GROMWPXQTIIZFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using C-terminus recombinant MBS (654-880 residues) as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 422.51, ALogP 3.58, HBA 7, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C
InChIKey: MAVSQZRQGSMPPT-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.38, ALogP 3.37, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3c(Cl)ccc(F)c3Cl)oc12
InChIKey: CGBFUZSIOLRORF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfected with GFP-fused PKCtheta assessed as reduction in PKCtheta phosphorylation by ELISA
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.31, ALogP 5.31, HBA 6, HBD 2, PSA 81.9, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: VHMMWTUEPSERRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 629.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): C=CCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: HVBPESIMWPZUPO-SCDBPOTISA-N
Target: Fibroblast growth factor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92915
Assay: Binding affinity to human recombinant FGF14 expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 714.94, ALogP 4.2, HBA 8, HBD 3, PSA 160.21, QED 0.16
Compound (SMILES): CC(C)OP(=O)(COCCOc1nsc(N)n1)OC(C)C
InChIKey: CKSKGFDNFRJBCV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 2.52, HBA 9, HBD 1, PSA 105.79, QED 0.51
Compound (SMILES): C#CCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: UWSVBFFHOOIVHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.37, ALogP 1.81, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1C1CC2CC(C1)N2c1ccccc1OC
InChIKey: KOJJJUABEXCEIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.95, HBA 6, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCCCN(C)C)c2cn[nH]c2n1
InChIKey: VSNYQXWGDVPYHI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 > 61000 nM (pChEMBL 4.215000152587891)
Descriptors: MW 337.43, ALogP 2.61, HBA 4, HBD 2, PSA 73.91, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: ARCLHYOXGFPPGC-RGWHDWPHSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 3528.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: XIUZNUDCFITGHW-PCMWHEESSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1044.29
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(OCC3CC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: GXMKTLGGYUFJRM-WWMNZPEASA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 728.89, ALogP 1, HBA 9, HBD 4, PSA 184.71, QED 0.3
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3c2)CC1
InChIKey: UYFWRBPXNZFHDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of full length N-terminal His6-tagged human SHP2 (2 to 593 residues) expressed in Escherichia coli using DiFMUP as substrate in presence of activating peptide preincubated for 60 mins followed by substrate addition amd measured after 30 mins by fluorescence method
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 376.29, ALogP 4.25, HBA 4, HBD 2, PSA 70.83, QED 0.7
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)N1CCCc2cc(N3CCOCC3)ccc21
InChIKey: ACRBPCHRUCFRSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.64, ALogP 3.95, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CCCCC1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: IXWZFIJZJHJHJO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 296.41, ALogP 4.71, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): Cc1cc(CNC[C@@H](O)CC(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: DYEHRCCGNHMTJY-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 550.66, ALogP 5.35, HBA 7, HBD 4, PSA 127.5, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: HACUHRDPZRXYSI-BJKOFHAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.56, ALogP 3.6, HBA 4, HBD 3, PSA 64.6, QED 0.44
Compound (SMILES): COc1cccc([C@H](C)n2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: WDTAOVYOPRSNQC-ZDUSSCGKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.39, ALogP 3.4, HBA 5, HBD 1, PSA 72.8, QED 0.61
Compound (SMILES): O=C(O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)nn3C2CCCCO2)cc1
InChIKey: PODVDORMHMLACX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 4.7, HBA 8, HBD 1, PSA 116.16, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c2ncc(-c3ccc(C(F)(F)F)s3)cc21
InChIKey: LZDMVQGCGHJVOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured after 5 mins by Qpatch method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.38, ALogP 2.57, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Cn1cc(Nc2cc(-c3cccc(NC(=O)CNC(=O)CC#N)c3)ncn2)cn1
InChIKey: TZWDIXOVJWDFDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.41, ALogP 1.59, HBA 8, HBD 3, PSA 137.62, QED 0.56
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCNCC3)c2c(=O)[nH]1
InChIKey: QIHNHECWQYHTKE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.58, ALogP 3.54, HBA 6, HBD 2, PSA 83.02, QED 0.64
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: VYYFBEQYSRAGGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.57, ALogP 5.37, HBA 6, HBD 3, PSA 98.41, QED 0.33
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: BOHKZPRWJLGCNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 39.72 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.67, ALogP -0.03, HBA 12, HBD 1, PSA 125.49, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Br)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FFINKDXGCQDBIO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.22, ALogP 4.04, HBA 4, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NFPRHCHBUNEHGF-IJIXNSHZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 4153.69
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CC[S+]([O-])CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: YQBHOZRQJCVMBM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.65, ALogP 4.24, HBA 5, HBD 1, PSA 102.43, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: KWILOUBHBQWVNT-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1121.68
Compound (SMILES): CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZSHYKDKXBISOU-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (46 to 435 residues) expressed in baculovirus infected insect cells using Ac-C(PT14)EVNLDAEWK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.39, ALogP 3.7, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): CCCCCCCCN(C(C)=O)C(CNCc1ccccc1)c1ccc2cc(O)ccc2c1
InChIKey: PLFULMSCHMTPHG-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Antagonist activity at mouse GOAT expressed in baculovirus infected sf9 insect cell membrane using ghrelin(1 to 5) pentapeptide as substrate preincubated for 5 mins followed by Palmitoyl-CoA and n-octynoyl-CoA addition and measured after 5 mins by amplex red/H2O2 reagent-based fluorescence method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.64, ALogP 6.59, HBA 3, HBD 2, PSA 52.57, QED 0.29
Compound (SMILES): COCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: WKAYSVROGDFFJK-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CN1CCN(C)c2cc(-c3n[nH]c(=O)o3)ccc21
InChIKey: AKGIMWQJPJQMLA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 246.27, ALogP 0.92, HBA 5, HBD 1, PSA 65.37, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: AYWKCNXUVSVHMI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 399.49, ALogP 4.59, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: LNRPZBJSQCNRJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.43, ALogP 1.91, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LZLWJZJXVUPCPP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.37, ALogP 1.58, HBA 7, HBD 0, PSA 106.13, QED 0.58
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MHRNVFQJUUXQIG-VIFUUBRESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of truncated human N-terminal GST-fusion tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 878.07, ALogP 5.52, HBA 12, HBD 5, PSA 204, QED 0.09
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N)n2)CC1
InChIKey: FPXDIWPSDVIKDE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.5, ALogP 1.72, HBA 7, HBD 1, PSA 74.41, QED 0.88
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: DDARKJYRODJZSD-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 654.72, ALogP 4.68, HBA 8, HBD 3, PSA 169.88, QED 0.09
Compound (SMILES): C/C(=N\C(C)C)c1c(O)c2ccccc2oc1=O
InChIKey: OWCQILDIHGXXHS-OQLLNIDSSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.72, HBA 4, HBD 1, PSA 62.8, QED 0.65
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn1)C2
InChIKey: UOIYZSNGRVMMRA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.6, ALogP 3.31, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1.Cl
InChIKey: YZIZQFVUDPCPHQ-UTONKHPSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.55, QED 0.44
Compound (SMILES): CCOc1ccccc1-c1cc2c(N[C@H](CCO)c3ccccc3)ncnc2[nH]1
InChIKey: VDHVVAUPCWEMMS-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by IonWorks patch-clamp electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.47, ALogP 4.56, HBA 5, HBD 3, PSA 83.06, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIKey: YMWGROBUBPBMFK-NBGIEHNGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.01, ALogP 4.85, HBA 7, HBD 1, PSA 88.41, QED 0.39
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
InChIKey: PTBGLAAUSXAMMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 468.55, ALogP 4.77, HBA 5, HBD 1, PSA 71.78, QED 0.42
Compound (SMILES): Cl.N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)Cc5ccccc5)c4F)csc23)CC1
InChIKey: BWSRGTUPOZUXOJ-BHQIMSFRSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 589.12, ALogP 5.36, HBA 8, HBD 4, PSA 139.1, QED 0.22
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2OC)nc2[nH]ccc12
InChIKey: AGWWXSQXUZZVCL-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.49, ALogP 3.36, HBA 7, HBD 2, PSA 101.6, QED 0.62
Compound (SMILES): O=C(NO)c1csc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIKey: MUXGDDNRFTYGCW-MOPGFXCFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.58, ALogP 3.05, HBA 6, HBD 3, PSA 77.49, QED 0.43
Compound (SMILES): CC(C)Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccccc1
InChIKey: BOHIDHFZQOGFHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.43, ALogP 3.44, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: WFYIUUJFOVIZGG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Competitive inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 2.77, HBA 7, HBD 2, PSA 139.5, QED 0.39
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C)C2
InChIKey: FEEPXYPBJLFPDV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.04, ALogP 4.8, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: FJUJZHPFSHEAMU-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as amount of cysteine produced using O-acetyl-L-serine as substrate incubated for 12 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 348.36, ALogP 4.4, HBA 3, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2cccc3c2oc(=O)n3CC(=O)O)cc1OC
InChIKey: IDOWTFOKYAMTNC-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 355.35, ALogP 2.87, HBA 6, HBD 1, PSA 90.9, QED 0.68
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CC(C)(C)O)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: CJZTYVZIOQGVJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.61, ALogP 4.3, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): CC(C)C(Nc1ccccc1)c1oc(CO)cc(=O)c1O
InChIKey: JLOWGMPRQQBPHK-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.33, ALogP 2.65, HBA 5, HBD 3, PSA 82.7, QED 0.79
Compound (SMILES): C[S+]([O-])c1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: JTNKTSPKIQWYKH-NKKYMYNVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 571.73, ALogP 5.5, HBA 6, HBD 3, PSA 122.83, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OCC(C)(C)O)CC3)nc12
InChIKey: IBJPYSMGMCNEFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.45, ALogP 2.42, HBA 9, HBD 1, PSA 112.25, QED 0.59
Compound (SMILES): Cc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)c2n1
InChIKey: HPBYRLWZNDBJOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 418.79, ALogP 3.93, HBA 6, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: MOPOOMYCKALLJW-LGGZIKKESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 693.81, ALogP 5.73, HBA 8, HBD 3, PSA 146.95, QED 0.09
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: PZFYWPRLDKIIHM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 596.64, ALogP 3.53, HBA 8, HBD 5, PSA 179.8, QED 0.13