lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CCCC3)cc1
InChIKey: WARHFNFQHZESGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 2.61, HBA 4, HBD 1, PSA 61.03, QED 0.9
Compound (SMILES): COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIKey: FNIAXWJVSPYSER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive quercetin-stimulated ATPase activity after 20 mins by colorimetric method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1(F)F
InChIKey: SJYAHOJSKFWDFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgammat ThermoFluor Assay: For the RORγt construct used in the ThermoFluor® assay, numbering for the nucleotide sequences was based on the reference sequence for human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO:1). Nucleotides 850-1635 (SEQ ID NO:2) coding for the wild type human RORγt ligand binding domain (RORγt LBD) were cloned into the pHIS1 vector, a modified pET E. coli expression vector (Accelagen, San Diego), containing an in-frame N-terminal His-tag and a TurboTEV protease cleavage site (ENLYFQG, SEQ ID NO:3) upstream of the cloned insert sequence. The amino acid sequence for the RORγt construct used in the Thermofluor® assay is shown as SEQ ID NO:4.ThermoFluor® experiments were carried out using instruments owned by Janssen Research and Discovery, L.L.C. through its acquisition of 3-Dimensional Pharmaceuticals, Inc. 1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (Abgene) and overlayed with silicone oil (1 μL, Fluka, type DC 200) to prevent evaporation.Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1° C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows:0.065 mg/mL RORγt60 M 1,8-ANS100 mM Hepes, pH 7.010 mM NaCl2.5 mM GSH0.002% Tween-20Project compounds were arranged in a pre-dosed mother plate (Greiner Bio-one) wherein compounds are serially diluted in 100% DMSO by 1:2 from a high concentration of 10 mM over 12 columns within a series (column 12 is a reference well containing DMSO, no compound). The compounds were robotically dispensed directly into assay plates (1x=46 nL) using a Hummingbird capillary liquid handling instrument (Digilab). Following compound dispense, protein and dye in buffer was added to achieve the final assay volume of 3 μL, followed by 1 μL of silicone oil.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.95, ALogP 4.36, HBA 8, HBD 1, PSA 95.18, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HQPYHGXLGJSYMM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 3 hrs followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: MMXVCJZOSNTZOU-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type recombinant human C-terminal His8-tagged IDH1 expressed in Escherichia coli BL21 assessed as reduction in NADP consumption using DL-isocitrate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADP by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 6679 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.46, ALogP 4.64, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc(OC)c1
InChIKey: BTNMSAUAXSTYIU-QGCFADIRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 in human SKOV3 cells assessed as equilibrium dissociation constant after 200 sec by SPR assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.51, ALogP 3.8, HBA 7, HBD 3, PSA 109.25, QED 0.34
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Cl)ccc32)cc1
InChIKey: XDQZWUFEYKEEQK-MXNGAVTRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 574.06, ALogP 5.61, HBA 5, HBD 3, PSA 133.96, QED 0.28
Compound (SMILES): O=C(CCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: BOTYCIDCULWABO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.85, ALogP 3.63, HBA 8, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: LZEMTIAYLKCDHP-NFGXINMFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 756.6, ALogP -0.02, HBA 7, HBD 6, PSA 222.47, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIKey: PVWALIIZFWUSOA-NGYIUDBNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 879.92, ALogP 3.22, HBA 13, HBD 6, PSA 280.65, QED 0.03
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-FPTDNZKUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Human biochemical (TR-FRET) assay (low salt)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3819.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-SKRZGDQJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1887.18
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: DOOVIBPJZUVYJV-OAHLLOKOSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.44, ALogP 0.71, HBA 7, HBD 4, PSA 153.2, QED 0.13
Compound (SMILES): CC[C@H](Nc1c(-c2nc3cc(C)c(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: AXUOMYZODFGYOS-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) expressed in mouse NIH/3T3 cells overexpressing FGFR3-V555M mutant TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
Measurement: IC50 = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.58, ALogP 3.3, HBA 9, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: GDZOBEGQOKRBQQ-DENIHFKCSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 564.58, ALogP 2.58, HBA 7, HBD 5, PSA 178.39, QED 0.05
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: OJNZEZBFRGRPKQ-IXDZKQDKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 4.2, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): O=C(NN=C1CCCCC1)c1cc2ccccc2cc1O
InChIKey: HEDXCCXRAATJCX-UHFFFAOYSA-N
Target: Endonuclease III-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78549
Assay: Inhibition of NTH1 (unknown origin) incubated for 40 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: CPCBQVROYOGMHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.43, ALogP 3.61, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3c(NC(CO)CO)c(C(N)=O)cnn3c2)cn1
InChIKey: UJUWUURVSZMSHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.37, ALogP 0.27, HBA 8, HBD 4, PSA 135, QED 0.48
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: WAHQCCVEZYKGAN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: ZXTKJUWBSLEFKA-JOCHJYFZSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.57, ALogP 3.27, HBA 5, HBD 3, PSA 101.98, QED 0.14
Compound (SMILES): Cl.Cn1cc2c(nc(N3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: LMRNJOFSFZXRKB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 8646 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.35, ALogP 0.68, HBA 9, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): CC(=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDZMNCCKUUOJEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 273.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 256.28, ALogP 0.25, HBA 4, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: SLMALBSPTNEMAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.67, ALogP 3.14, HBA 9, HBD 1, PSA 99.71, QED 0.39
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4n(c(=O)c3)CCn3c-4cc4c(F)cccc43)cc12
InChIKey: ZJTCYEWZUHYROJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2B infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 628.66, ALogP 5.6, HBA 7, HBD 1, PSA 106.55, QED 0.27
Compound (SMILES): COc1cc(NC(=O)CSCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: RTKJPHWZBQIUQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 574.7, ALogP 5.8, HBA 8, HBD 2, PSA 103.71, QED 0.23
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(F)cc1.Cl
InChIKey: VPWQYZKGLPZXEJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: DCRCANSGLMNLEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometric Ellman's method
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 363.46, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIKey: PWDSWILKMGWZLG-MXNGAVTRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 550.6, ALogP 4.52, HBA 6, HBD 3, PSA 157.75, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4C(=O)O)cc3C2=O)cc1
InChIKey: ALSRQFBDNNZDMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 488.45, ALogP 3.62, HBA 7, HBD 2, PSA 139.31, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: FCUKFDGGKFWZJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.29, ALogP 2.54, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Br)cc2F)n(C)c1=O
InChIKey: XMPHSRMXWWRRNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.26, ALogP 1.75, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): Cc1[nH]ncc1-c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: UAPCOTPXNOKKFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.4, ALogP 3.33, HBA 4, HBD 2, PSA 93.89, QED 0.75
Compound (SMILES): CCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)N(CCCCCCC)C(=O)C12
InChIKey: SDBPPUWCMKGGCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.71, ALogP 6.99, HBA 3, HBD 0, PSA 46.61, QED 0.21
Compound (SMILES): CN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1
InChIKey: LVJCIECXNXBMIJ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444, ALogP 3.61, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CNC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: MENXVBOTACKEED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.63, ALogP 1.8, HBA 10, HBD 2, PSA 125.63, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
InChIKey: CUHBWKJGTVFTMR-QKONGSNMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 5alpha reductase in human prostate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.56, ALogP 6.04, HBA 2, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIKey: KDVGNMZWBQXLHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: TR-FRET Assay: Table 2: Alternatively, the protein kinase activity of the compounds described herein were tested using the ASK1/MAP3K5 assay by Reaction Biology Corp. The assay procedure can be found on Reaction Biology Corp.website at http://www.reactionbiology.com/webapps/site/KinasePDFs/ASK1_MAP3K5.pdf. ASK1/MAP3K5 was used as the protein kinase and 20 μM of myelin basic protein (MBP) and 10 μM ATP were used as the substrate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 3.26, HBA 8, HBD 1, PSA 99.75, QED 0.51
Compound (SMILES): COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: YLKRJZMQGDSHIU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.54, ALogP 3.97, HBA 7, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2(=O)=O)c1ccccc1
InChIKey: JNCPSODLWJEFQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B expressed in Escherichia coli using varying levels of p-nitrophenol as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1241.07
Compound (SMILES): O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: JYMBVWAPSNYLHL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIKey: CALAFEGXXZJBTB-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Binding affinity to human herpesvirus human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) by microscale thermophoresis assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 266.26, ALogP 2.03, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: JDEAGHMESKXNSD-OZLKFZLXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using benzylamine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.42, ALogP 0.92, HBA 7, HBD 1, PSA 103.34, QED 0.74
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full-length recombinant human His-tagged ADRBK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)c(Cl)c2=O)cc1
InChIKey: SVMFTMPXDRVROF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.87, ALogP 1.91, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1
InChIKey: RFDMZDKRTPKABF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant full length human His-tagged ABL1 expressed in baculovirus infected insect cells using tyr 02 as substrate incubated for 2 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.79, ALogP 5.98, HBA 7, HBD 2, PSA 91.79, QED 0.19
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCOC)c2cn[nH]c2c1
InChIKey: VDXJXBMLJAUGIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 393.44, ALogP 3.03, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WEKYZMZHCGOHMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.62, ALogP 2.41, HBA 9, HBD 2, PSA 108.5, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHWFUGNOMLRBLF-FLJNZOMCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 852.09, ALogP 3.6, HBA 10, HBD 6, PSA 192.68, QED 0.09
Compound (SMILES): c1cncc(-c2cc(N3CCC(CN4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: POHPRNJDTUSRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(aminomethyl)-coumarin as substrate by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.53, ALogP 3.15, HBA 7, HBD 0, PSA 67.27, QED 0.63
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChIKey: OCRXWSOQYLSWTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human LNCAP cells assessed as down regulation of nuclear AR level by immunofluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): CCn1c(=O)n(-c2cc(-c3cc(Cl)ccc3F)ncc2C)c2ccncc21
InChIKey: LRUKFOLUASRQOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.83, ALogP 4.37, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: JMXLWWFEIRMKHY-HGQBGHRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.72, ALogP 5.93, HBA 5, HBD 3, PSA 108.55, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: RYZBYQZMIOEJRN-MAUKXSAKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.89, ALogP 1.28, HBA 5, HBD 3, PSA 146.87, QED 0.6
Compound (SMILES): Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12
InChIKey: UKUKUXZDSNHMBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 323.38, ALogP 2.72, HBA 6, HBD 1, PSA 86.17, QED 0.61
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NJDLKOOXINDASG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 496.46, ALogP 4.52, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3ccc(N(C)C)cc3)c2c1
InChIKey: VLCUTOHZMJSLBU-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.35, ALogP 2.55, HBA 6, HBD 0, PSA 64.68, QED 0.67
Compound (SMILES): CCc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JAGRUTRHAYBFKA-RDGDOILBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cell membranes assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding after 90 mins
Measurement: EC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.59, ALogP 2.71, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): Cc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: IOWCRAWFIHSKIQ-UQIIZPHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.54, ALogP 4.09, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): Cc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: DRQHRPOTAKQHEV-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.8, ALogP 3.93, HBA 4, HBD 2, PSA 81.57, QED 0.76
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nc(C)c(C)o2)c1
InChIKey: IZBBFMFPWOUHAV-LJQANCHMSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.51, ALogP 2.81, HBA 6, HBD 3, PSA 124.77, QED 0.16
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2C2CCCCC2)cc1
InChIKey: COCOWIOUVHRNJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.48, ALogP 4.72, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(N(C)C)c2)c1
InChIKey: YYLUJTFNSKYVDH-JOCHJYFZSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.57, ALogP 3.27, HBA 5, HBD 3, PSA 101.98, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccccc2N)cc1
InChIKey: CLCUXEYGKOVHRK-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase12 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 3.89, HBA 7, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QNIDBHORVMQSDP-UFUSHNEESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated beta-factor 9 (unknown origin) using Boc-QGR-MCA as substrate after 30 mins relative to untreated control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1618.91
Compound (SMILES): CCC(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: ZWWSYSXCCVJTLJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.59, ALogP 4.33, HBA 4, HBD 2, PSA 81.75, QED 0.57
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-CYBMUJFWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccccc1C2=O
InChIKey: HUWWIHVYVDAXCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 232.2, ALogP 1.43, HBA 5, HBD 0, PSA 90.43, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIKey: VARWAVMNTFHJRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Cl)cc2)CC1
InChIKey: CZLNGXCUCYKLOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 526.06, ALogP 4.92, HBA 5, HBD 2, PSA 60.08, QED 0.29
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2o1
InChIKey: RNUVMAJSKKQEHU-KFRGQIEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VNDOMFNPSJBMRV-MKFDRYHQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1837.12
Compound (SMILES): CC(C)(C)c1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: AGZNVEMVNPCKSX-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SphK2 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]S1P production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 487.53, ALogP 5.66, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: URBQPYJSCUJCIT-FLRIJTGUSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 3662.16
Compound (SMILES): Cc1cccc([C@@]2(F)C[C@@H]2CN)c1.Cl
InChIKey: YSRRSVQJMKMPOO-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 179.24, ALogP 2.14, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N(C)C)c1-c1ccccc1
InChIKey: QAQNQMULXMCHFA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in Hi5 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.5, ALogP 4.16, HBA 7, HBD 2, PSA 120.82, QED 0.46
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate in presence of 50 uM ATP by HTRF transcreener ADP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(OC)cc45)C3)c(=O)n3ccccc23)cc1
InChIKey: SGASECCAALLGOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in HEK293 cells measured after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 552.68, ALogP 5.29, HBA 7, HBD 1, PSA 80.97, QED 0.25
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full-length recombinant human His-tagged AKT1-alpha expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: ADUQXKBQQPDAGS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of His-tagged human TrkC expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.48, ALogP 4.76, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3OC)c(=O)oc12
InChIKey: CONGKYOGCOJOMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QPYPXXONLIBEHQ-IYFUSNTASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 802.03, ALogP 2.83, HBA 9, HBD 5, PSA 189.52, QED 0.13
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3nnn4-c3ccccc3)cc2)C1
InChIKey: JINDDPNTLQVRRX-ACEFPKFPSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 673.84, ALogP 3.82, HBA 10, HBD 3, PSA 164.1, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: KVWLBPLTPPEIPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.48, ALogP 2.01, HBA 9, HBD 0, PSA 131.79, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HQPYHGXLGJSYMM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant C-terminal His-tagged human LOXL3 (1 to 753 residues) expressed in CHO cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: LZEMTIAYLKCDHP-NFGXINMFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 756.6, ALogP -0.02, HBA 7, HBD 6, PSA 222.47, QED 0.12
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-FPTDNZKUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Human biochemical (TR-FRET) assay (high salt)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44