lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: HCDAVCLCBXIYPW-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 527.43, ALogP 3.59, HBA 7, HBD 2, PSA 114.7, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: CHVVDDGGNOHSOG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]-E2 as substrate after 6 hrs by radio-HPLC analysis
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PMMQOFWSZRQWEV-RVTXXDJVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.63, ALogP 3.76, HBA 11, HBD 1, PSA 151.46, QED 0.4
Compound (SMILES): C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: CFJSVUCVZRJFRO-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.5, ALogP 4.04, HBA 6, HBD 2, PSA 116.47, QED 0.52
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-MSCSFMNWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
InChIKey: BJRRXLJCIAUKMM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 508.49, ALogP 2.53, HBA 9, HBD 3, PSA 142.1, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGAMDFRTRYNMCK-QYCBYMGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 4 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1254.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: ZWOAYNNVEOKWFP-AUSIDOKSSA-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 528.61, ALogP 3.47, HBA 7, HBD 4, PSA 158.16, QED 0.08
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(Cl)c2)cc2[nH]ncc12
InChIKey: AOHRFLGUXHZIPP-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.82, ALogP 3.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: UVZWUNSCDXVJEB-XSFVSMFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 374.47, ALogP 2.01, HBA 6, HBD 2, PSA 97.02, QED 0.62
Compound (SMILES): O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
InChIKey: CMLCPUXRARJXQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.33, ALogP 3.58, HBA 5, HBD 2, PSA 84.34, QED 0.81
Compound (SMILES): N#CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: NEDDVDALBLDNRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.51, ALogP 3.52, HBA 8, HBD 3, PSA 115.2, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C(F)(F)[C@@H](/C=C/CCS)NC1=O
InChIKey: KWYJMURUTYYRHS-SOPVHIDDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 240 mins by fluorescence based assay
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.68, ALogP 2.16, HBA 8, HBD 4, PSA 112.55, QED 0.35
Compound (SMILES): CCc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.Cl
InChIKey: OJEVJBAXYUQNKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.42, HBA 6, HBD 2, PSA 103, QED 0.54
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-DWACAAAGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIKey: OWTSFHUTRMIOGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 using dextromethorphan as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.44, ALogP 3.51, HBA 7, HBD 2, PSA 120.97, QED 0.43
Compound (SMILES): CCN(CC)P(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: CUPWFRGLWZHRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.4, ALogP 2.57, HBA 4, HBD 1, PSA 89.7, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: JXAOITUGCKTSTF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000548a ADRA2C
Measurement: Ki = 654.33 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.37, ALogP 5.1, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: PHEMBPYKKQICGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.91, ALogP 2.11, HBA 6, HBD 1, PSA 115.36, QED 0.81
Compound (SMILES): Fc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: LLEGONWDLMTBGZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human N-terminal GST-tagged INSR (1011 to end residues) expressed in baculovirus infected Sf9 insect cells using Axltide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 519.05, ALogP 6.79, HBA 6, HBD 0, PSA 40.96, QED 0.29
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1cccc(Cl)c1
InChIKey: KVNKDSQPWALVKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B 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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 199.66, ALogP 2.48, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
InChIKey: KMESAVNRPDKZCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000542a SLC6A3
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.47, ALogP 3.8, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIKey: JUKXZGJYTMCCBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.24, ALogP 1.6, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: ANDAVALYLUYQOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-stimulated mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.99, ALogP 3.95, HBA 5, HBD 2, PSA 68.95, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1
InChIKey: DSDPQMCYEOZWTA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full length human HDAC4 expressed in sf9 insect cells using Ac-peptide-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.5, ALogP 2.3, HBA 9, HBD 2, PSA 120.51, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1
InChIKey: JIEBHKJKDRMVCK-NSHDSACASA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 10848 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.91, ALogP 4.91, HBA 5, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): OC1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: YGACXVRLDHEXKY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1cccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1OC
InChIKey: VLMNZBPNKOSTMT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.51, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): Cn1c(C(N)=O)ccc1-c1cccc(OC(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: JRYNLQPPXGHRTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.54, ALogP 2.7, HBA 6, HBD 2, PSA 92.83, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: ZAHHJWITZARPIB-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 373.84, ALogP 1.89, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
InChIKey: DJRBTAGYIUUURP-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK8 (Gln29 to Gly260 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.68
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: XQPOQGBASRDUGC-FJOUPPRMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive antagonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in ghrelin-induced inositol phosphate production at 1 uM after 30 mins by HTRF assay
Measurement: Kd = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 4551.26
Compound (SMILES): CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: SZWXXUKSELBLQK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFY7
Assay: Binding affinity to full length Mycobacterium tuberculosis tRNA (guanine(37)-N1)-methyltransferase expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.59, ALogP 4.36, HBA 5, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COc1cc(Nc2ccnc3ccc(I)cc23)cc(OC)c1OC
InChIKey: YULUHUJTIHWRMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding affinity to biotinylated full length human NLK expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.25, ALogP 4.61, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YLVBQGLIQXQGPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human TEV cleavage site-linked CCR2b expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL2-induced beta-arrestin recruitment incubated for 30 mins followed by CCL2 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
InChIKey: QUAFNALOLHHWGL-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition in WS5-induced increase in calcium influx incubated for 10 mins prior to WS5 challenge by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(S(N)(=O)=O)cc12
InChIKey: MNPYYJSIRNXVBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.35, ALogP 1.7, HBA 4, HBD 2, PSA 93.77, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: FMJHTHOTFZJMNT-SUUXYXAXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1 receptor
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 904.13, ALogP -1.18, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIKey: LUQKXAUEQLCNBP-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 356.43, ALogP 1.34, HBA 7, HBD 2, PSA 91.21, QED 0.86
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIKey: PAVLNBCAIDCSJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: OPEMTXXBUAFDAS-CPPBTDNVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 4.66, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: SRDZGAINBRYGQH-VZMVMXEKSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human His-tagged NNMT (1 to 264 residues) expressed in Escherichia coli BL21(DE3) using 1-quinoline as substrate preincubated for 10 mins in presence of SAM followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1087.3
Compound (SMILES): O=C(O)C12CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(C1)C2
InChIKey: VCOSISKXMJHFPP-ZSAXZHEQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.54, ALogP 5.59, HBA 4, HBD 1, PSA 91.75, QED 0.34
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE1A
Measurement: Ki > 58330 nM (pChEMBL 4.234000205993652)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KDLDCZDZDXIBGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): COc1cc(Nc2cc(C)nc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: JMDIQAYLFQAEEG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.38, ALogP 5.33, HBA 5, HBD 1, PSA 52.61, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2ccccc2)C3)n(C)c1=O
InChIKey: ACFYHYGCTDCHLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 353.43, ALogP 0.88, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in PathHunter CHO-K1 GLP1R beta-arrestin-2 cell assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by pathHunter assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: ITQFRPBHRRDOKY-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 407.3, ALogP 2.9, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: LTPABOINPMWTKU-BHUSIORFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Affinity Biochemical interaction: (inhibition of PRMT5/MEP50 complex-catalyzed histone methylation using an H4-based AcH4-23 peptide(FlashPlate)) EUB0002160a PRMT5
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.84, ALogP 0.55, HBA 9, HBD 4, PSA 123.04, QED 0.58
Compound (SMILES): CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZYQOFJMYFTVXSE-ODOYRXLASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in HEK293 cells assessed as reduction in glycine-induced whole cell currents by patch-clamp technique
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.5, ALogP 1.6, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: HCDAVCLCBXIYPW-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.43, ALogP 3.59, HBA 7, HBD 2, PSA 114.7, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: CHVVDDGGNOHSOG-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62730
Assay: Inhibition of rat liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-MSCSFMNWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteasome beta 1 caspase-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
InChIKey: BJRRXLJCIAUKMM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Affinity Biochemical interaction (Binding assay) EUB0000702a PTK2
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508.49, ALogP 2.53, HBA 9, HBD 3, PSA 142.1, QED 0.44
Compound (SMILES): O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
InChIKey: CMLCPUXRARJXQZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.33, ALogP 3.58, HBA 5, HBD 2, PSA 84.34, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-DWACAAAGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIKey: OWTSFHUTRMIOGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.44, ALogP 3.51, HBA 7, HBD 2, PSA 120.97, QED 0.43
Compound (SMILES): CCN(CC)P(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: CUPWFRGLWZHRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 368.4, ALogP 2.57, HBA 4, HBD 1, PSA 89.7, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: JXAOITUGCKTSTF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Fluorometric imaging plate reader (FLIPR)-based Ca2+ assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.37, ALogP 5.1, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: PHEMBPYKKQICGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.91, ALogP 2.11, HBA 6, HBD 1, PSA 115.36, QED 0.81
Compound (SMILES): Fc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: LLEGONWDLMTBGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged KDR (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 519.05, ALogP 6.79, HBA 6, HBD 0, PSA 40.96, QED 0.29
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1cccc(Cl)c1
InChIKey: KVNKDSQPWALVKE-SCYNACPDSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 199.66, ALogP 2.48, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
InChIKey: KMESAVNRPDKZCQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Selectivity interaction (Eurofins-Panlabs screen) EUB0000542a CYP5A1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.47, ALogP 3.8, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: ANDAVALYLUYQOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin)
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.99, ALogP 3.95, HBA 5, HBD 2, PSA 68.95, QED 0.54
Compound (SMILES): Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1
InChIKey: DSDPQMCYEOZWTA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC5 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.5, ALogP 2.3, HBA 9, HBD 2, PSA 120.51, QED 0.42
Compound (SMILES): OC1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: YGACXVRLDHEXKY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): Cn1c(C(N)=O)ccc1-c1cccc(OC(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: JRYNLQPPXGHRTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.54, ALogP 2.7, HBA 6, HBD 2, PSA 92.83, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: ZAHHJWITZARPIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 1.89, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
InChIKey: DJRBTAGYIUUURP-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.68
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: XQPOQGBASRDUGC-FJOUPPRMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive antagonist activity at human SNAP-tagged GHSR expressed in HEK293T cells assessed as reduction in ghrelin-induced calcium production at 1 uM after 15 mins by Fluo 4-AM dye-based fluorescence assay
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 4551.26
Compound (SMILES): CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: SZWXXUKSELBLQK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2FZ43
Assay: Binding affinity to full length Staphylococcus aureus tRNA (guanine(37)-N1)-methyltransferase expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.59, ALogP 4.36, HBA 5, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2712 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
InChIKey: QUAFNALOLHHWGL-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition in WS5-induced increase in calcium influx incubated for 10 mins prior to WS5 challenge by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIKey: LUQKXAUEQLCNBP-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 1.34, HBA 7, HBD 2, PSA 91.21, QED 0.86
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIKey: PAVLNBCAIDCSJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 45 mins by horseradish peroxidase-Amplex Red-coupled fluorometric assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: SRDZGAINBRYGQH-VZMVMXEKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAHH (unknown origin) using SAH as substrate preincubated for 10 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1087.3
Compound (SMILES): O=C(O)C12CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(C1)C2
InChIKey: VCOSISKXMJHFPP-ZSAXZHEQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.54, ALogP 5.59, HBA 4, HBD 1, PSA 91.75, QED 0.34