lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccccn3)nc(-c3ccccc3)n2)cc1
InChIKey: ILLUYMMJHZMCTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): CS/C(=N/C#N)SCc1ccc(Cl)cc1Cl
InChIKey: DRUGTUOTHKKNBO-UVTDQMKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.23, ALogP 4.43, HBA 4, HBD 0, PSA 36.15, QED 0.46
Compound (SMILES): Cc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIKey: LKDFJGBMTHRPTF-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.9, ALogP 4.54, HBA 3, HBD 1, PSA 76.29, QED 0.64
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2ccc(C3CCCCC3)c(C(F)(F)F)c2)C1
InChIKey: WNJLNJITHDOSPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.56, ALogP 6.69, HBA 4, HBD 1, PSA 66.57, QED 0.41
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(C(F)(F)F)cc1
InChIKey: YVUZJOGLRKYFKJ-OOAXWGSJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(DE3) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate addition by fluorescence method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 533.44, ALogP 4.08, HBA 8, HBD 2, PSA 154.57, QED 0.27
Compound (SMILES): CSc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cnn2cccnc12
InChIKey: RPYDIKFJMOQCQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 398.88, ALogP 3.76, HBA 7, HBD 1, PSA 77.11, QED 0.53
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CC1CCCCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: QZQKXLZHFZACIL-RYWNGCACSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 683.85, ALogP 3.81, HBA 5, HBD 7, PSA 187.04, QED 0.07
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: PSQXDRFQNCOTQI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.95, ALogP 4.56, HBA 5, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: GRENBJUHRLRENS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.06, ALogP 6.7, HBA 3, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)OCCOCCOCCOCCOCCOCCOC)c3C2=O)ccc1OC
InChIKey: NAMFJWFHAWRNEK-NDEPHWFRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of N-terminal GST tagged full length human PDE4C1 expressed in baculovirus infected Sf9 cell expression system using cAMP as substrate incubated for 60 mins by time-resolved fluorescence competitive immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 740.82, ALogP 2.75, HBA 14, HBD 1, PSA 183.69, QED 0.11
Compound (SMILES): CN1CCN(CCCCCOc2ccc3occc(=O)c3c2)CC1
InChIKey: ZZFUVSFVYVMMGW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.43, ALogP 2.59, HBA 5, HBD 0, PSA 45.92, QED 0.73
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1CCOC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-AYRHNUGRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: PYXPFZLYNSTHAH-BBWFWOEESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.45, ALogP 1.75, HBA 5, HBD 4, PSA 124.96, QED 0.46
Compound (SMILES): Nc1ncc(-c2ccc(NCC(=O)O)nc2)cc1-c1ccc(Cl)cc1
InChIKey: LFCAFJUAFRUVPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.8, ALogP 3.54, HBA 5, HBD 3, PSA 101.13, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](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(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)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(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: VWSDXKSNKMUTMK-KPQHRGOESA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 4302.07
Compound (SMILES): COc1ccc(CNc2nc(Cl)nc3cc(-c4cccs4)ccc23)cc1
InChIKey: BPLDGOGPYJGUFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.89, ALogP 5.63, HBA 5, HBD 1, PSA 47.04, QED 0.45
Compound (SMILES): Cc1nc(Cl)c(C)c(N2CC(NC(=O)c3sc4nnc(Cl)c(C)c4c3N)C2)n1
InChIKey: WZQMLZLGTSFHIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.34, ALogP 2.91, HBA 8, HBD 2, PSA 109.92, QED 0.61
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: GPNYIKJLEGXDIU-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.64, ALogP 3.82, HBA 10, HBD 1, PSA 132.62, QED 0.36
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: BCBLLMNLVAOHQW-UPVQGACJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 569.63, ALogP 2.52, HBA 7, HBD 4, PSA 151.66, QED 0.26
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(N)=O)CC4)ccc3n2C)c1
InChIKey: KGYSDBXPMZPSKZ-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 377.49, ALogP 3.9, HBA 4, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: FTCOOURUGUCVRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.49, ALogP 3.22, HBA 7, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)NC1(c2ccc(Cl)cc2)CC1
InChIKey: QQEQNYORCHJTHH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.35, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): [N-]=[N+]=NCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: GQFFVQOOOJFWFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 1.95, HBA 6, HBD 1, PSA 141.54, QED 0.24
Compound (SMILES): O=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1Cl
InChIKey: NLRGSGVPLHCTPK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced intracellular Ca2+ level by Fura-2 dye based fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.58, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIKey: NHDHOZYKTMAVEE-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.02, ALogP 4.68, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)c(F)c1
InChIKey: XETSGLSGWGGOTN-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 359.35, ALogP 0.78, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COc1cc(F)cc(-c2cc3c(cc2C)N=CN(c2cc(C)cc(Cl)c2)C3C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: UJIWYFQANDMMLG-QASNXKAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 535.06, ALogP 6.2, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NS(=O)(=O)N12
InChIKey: UYRKDRGFMYVLBT-CXMAZGKPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 750.68, ALogP 8.87, HBA 4, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OC(F)(F)F)cc23)cc1
InChIKey: DWYXNGVQEJZWQA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 413.36, ALogP 5.15, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12
InChIKey: IXNQUCOVJRJRGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UZGKESBGVBGSPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 580.21, ALogP 8, HBA 6, HBD 3, PSA 75.64, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: ADEFSGIFQZRHLD-QHHAFSJGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 3.31, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: VUPXUXWHLJNHNS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 593.57, ALogP 7.21, HBA 7, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)nc23)CC1
InChIKey: AMADODFFOCZEGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.49, ALogP 3.32, HBA 6, HBD 2, PSA 89.62, QED 0.47
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@]3(C#N)CC[C@@]21C
InChIKey: WKLNGCCVBFFPGF-SXYSDOLCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.42, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CC1CCc2ccc(OCCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: MCVRDRSJDMMPFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1295.5 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.63, ALogP 6.1, HBA 5, HBD 0, PSA 42.43, QED 0.41
Compound (SMILES): COc1ccc2ncnc(NCCNC(C)=O)c2c1
InChIKey: DRUOMWOLEAJIBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 1.19, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccncc2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: LJQCFLSZUSTALC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 239.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.38, ALogP 2.66, HBA 5, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(F)c(C(=O)N4CCN(C(=O)C5CC5)CC4)c3)nn12
InChIKey: CAJKKMXPOIHDHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1923.75 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.9, ALogP 2.59, HBA 5, HBD 1, PSA 101.01, QED 0.63
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(C)(C)C1=O
InChIKey: GDJGQLRIBJPRBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.44, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: SWAVBAHMWPUGQA-IWXSPDJMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1324.51
Compound (SMILES): COc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: IRSYGMGLIIMIBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 304.32, ALogP 3.43, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C(C1CCN(c2ccccn2)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: YBZKIUKJODDKMA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.86, ALogP 3.41, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(F)c(Cl)c1
InChIKey: PACNFLDARSDPAA-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.96, ALogP 5.54, HBA 9, HBD 1, PSA 137.46, QED 0.1
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: FNUNELOLAFKENR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.47, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: MBDKAUIWRPHSNL-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1BH10 reverse transcriptase expressed in Escherichia coli assessed as polymerization by real time FRET assay
Measurement: IC50 = 450.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.7, ALogP 3.06, HBA 8, HBD 4, PSA 163.17, QED 0.14
Compound (SMILES): Nc1cc(C(CCNC23CCC(c4ccccc4)(CC2)OC3)c2ccccc2)c2nn[nH]c2n1
InChIKey: AAEMUZZPYFQYFE-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of TPO (unknown origin) using 3-iodo tyrosine as substrate incubated for 10 mins
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 454.58, ALogP 4.29, HBA 6, HBD 3, PSA 101.74, QED 0.39
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UAKWJXZINZIHCF-NHWJDKKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cells assessed as decrease in DAMGO-induced calcium influx incubated for 15 mins followed by DAMGO stimulation and measured after 90 sec by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 133.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 685.82, ALogP 0.01, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIKey: UVQHTQYGENDTFB-BBRMVZONSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): Cl.Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: PAPGPUNOWOEIPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from recombinant human D2S receptor expressed in CHO cell membrane measured after 60 mins by scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.47, ALogP 3.98, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)CC2SCCNC2=O)c1
InChIKey: VQKUJUMCCPTJON-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 487000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C(NO)C(CCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: LLDNEJXFPFQOOV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 352.39, ALogP 2.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)cc23)CC1
InChIKey: YLMKWRMFRFSNNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.46, ALogP 2.64, HBA 6, HBD 3, PSA 105.41, QED 0.43
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: CZMZSCLUADXQHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.43, ALogP 5.55, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): Cn1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1-c1ccc(Cl)cc1
InChIKey: VRLDMKRCCWBNMD-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.82, ALogP 2.84, HBA 4, HBD 1, PSA 78.13, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)NCc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: JJKQCRYLVDYGDN-RQNOJGIXSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.61, ALogP 4.21, HBA 6, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(Cl)cccn3c2=O)cc1
InChIKey: ULDUPSQWQZGETL-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VILXMKJHNZOYTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells incubated for 12 hrs by p-dimethylaminobenzaldehyde reagent based assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.32, ALogP 2.69, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): COc1ccc(-c2c(=O)n(-c3ccc4nn(C)cc4c3)nc3ccc(OCC(F)F)nc23)cn1
InChIKey: ALFMCTOWHKIARN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 464.43, ALogP 3.38, HBA 9, HBD 0, PSA 96.95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YSAQGGGQZIBAGZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 604.73, ALogP 5.57, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: RGWYWYOSBWFRBG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.43, ALogP 4.01, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NUBNECLTKQKFKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.49, ALogP 0.91, HBA 6, HBD 4, PSA 156.69, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NMKSVHQYWOXLDQ-KCODUONZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1630.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GKZRPLBLIHTRPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.56, ALogP 0.89, HBA 7, HBD 2, PSA 114.2, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: GAMLPWABINBDJC-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 587.22
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: LJAQRRJZQKXEBX-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 expressed in HEK cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: JTAYJCHBIVXQJF-VEXUSMLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 536.08, ALogP 4.33, HBA 6, HBD 2, PSA 109.04, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(F)cn2)C1
InChIKey: UKQNWDWADMKKFN-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.47, ALogP 3.05, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N
InChIKey: FBJPSONFQFEOJL-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.88, ALogP 3.57, HBA 8, HBD 2, PSA 125.18, QED 0.48
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(C(=O)c1ccc(F)cc1)C2C
InChIKey: SOFYIZHQXWPJJY-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 buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.03, ALogP 5.34, HBA 3, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): CCCCCCCC/C=C1/C=C(C(F)(F)F)c2cc(OC)c(OC)cc21
InChIKey: QXPZBSKLHCUGFX-PTNGSMBKSA-N
Target: Protein disulfide-isomerase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13667
Assay: Inhibition of PDIA4 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr and measured by insulin reduction assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 368.44, ALogP 6.8, HBA 2, HBD 0, PSA 18.46, QED 0.45
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: MWGJNNJHMCWFRO-XZMJRDFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.49, ALogP 3.12, HBA 7, HBD 1, PSA 88.14, QED 0.62
Compound (SMILES): COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: IQUGEKWTQMGZEU-ZNKOAIQGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 507.87, ALogP 0.62, HBA 11, HBD 5, PSA 181.31, QED 0.24
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: DBMZBBNHFHMBAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LZKDMDNRTOJWNA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.53, ALogP 5.66, HBA 3, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WEISLNWYRZKOPZ-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1
InChIKey: FLKPIAODISVZGF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.97, ALogP 4.92, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ccccc23)nc1N
InChIKey: KJLKWHNXLDTHEC-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 421.44, ALogP 2.89, HBA 8, HBD 2, PSA 124.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PMTPMFTWAOEEMT-NWIFSNKWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1693.98
Compound (SMILES): CC(O)c1nccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: QIIIEMMVXDXMRE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1
InChIKey: ASQXYGAONBBSHT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (5 to 129 residues) (unknown origin) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.21, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1
InChIKey: PMSPQAZNHBUHPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.49, ALogP 5.64, HBA 6, HBD 3, PSA 108.31, QED 0.32
Compound (SMILES): Nc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: JMGCDJNFHYFXDK-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human wild type CSF1R (I564 to S939 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YOEGXQQUPVDQEE-SNAWJCMRSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.15, ALogP 1.84, HBA 4, HBD 0, PSA 86.28, QED 0.54
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: AMBNMDIPGZXRRW-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 657.66, ALogP 2.4, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3c2)c1CN1CCCCC1
InChIKey: KQQQNQDIZDSYPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.68, ALogP 5.11, HBA 6, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(C#N)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: VHIOAISORKWJGR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(O)C=CC3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: QUYFNPUUBHMZLA-RZHHNXQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 459.59, ALogP 3.34, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C#CCNC(=N)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: FKNOBGFNZKGBPX-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD2 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 517.66, ALogP 3.71, HBA 8, HBD 3, PSA 131.27, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(F)F)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: ZZZZEJJXQQRZBH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.43, ALogP 4.66, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C(F)(F)F)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: CIVKUZKVLQQAOQ-VQIWEWKSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 655.68, ALogP 2.4, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: QNYJSVCXTQGJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.45, ALogP 2.65, HBA 6, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: MMFBLISAUYZPOV-XTCLZLMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 4.39, HBA 6, HBD 1, PSA 88.74, QED 0.28
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C#N)cn2)cn1
InChIKey: KMHIWCNISWJNOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.36, ALogP 0.76, HBA 9, HBD 3, PSA 131.57, QED 0.72
Compound (SMILES): O=C(NCc1ncc(F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XSFHBHORXUZSAV-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 buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 622.12, ALogP 4.38, HBA 6, HBD 1, PSA 113.51, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCNCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ICVUNUDYSWBJLM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 12241 nM (pChEMBL 4.909999847412109)
Descriptors: MW 637.73, ALogP 4.51, HBA 8, HBD 3, PSA 140.2, QED 0.24
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2cncnc2)C=C1C
InChIKey: DCHMEPRMQDZOGD-BQFCYCMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of p53(Myr)-AMC binding to SIRT2 (unknown origin) incubated for 3 hrs in presence of NAD+ followed by trypsin addition and measured at 5 mins interval for 20 mins by fluorometric method
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.47, ALogP 3.01, HBA 5, HBD 1, PSA 81.18, QED 0.6