lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: FYHUQCGSJPYQHW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)c(Cl)c2Cl)s1
InChIKey: XXZBHRMCJRHASA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 679.52, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1
InChIKey: NROLQUCDBSGNQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 380.79, ALogP 2.95, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZYDZOGWXBXDOBJ-RSXGOPAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): C[C@]1(c2ccccc2)SC[C@H](CN2CCC(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O
InChIKey: HRWMQPOUIVAWQB-SJEIDVEUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.63, ALogP 5.66, HBA 3, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(Cl)cc1
InChIKey: QMQWXICZEALTSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.05, ALogP 5.11, HBA 9, HBD 2, PSA 113.94, QED 0.18
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIKey: BWBUPDTUXQDHSX-AWEZNQCLSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.53, ALogP 2.89, HBA 7, HBD 3, PSA 123.05, QED 0.68
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-NRFANRHFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2ccccn12
InChIKey: MACIPEVSTDERLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.53, ALogP 2.71, HBA 8, HBD 0, PSA 58.67, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1
InChIKey: RVUAMXIKYGFDHN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CC/C=C/c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: CPWQKLYTIGAVKH-WEVVVXLNSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.57, HBA 6, HBD 1, PSA 53.4, QED 0.85
Compound (SMILES): CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: AMZBRMFNEOLNFR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.46, ALogP 1.71, HBA 6, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): Cn1nnc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIKey: HQMUAYQNXJIIGH-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.5, ALogP 3.77, HBA 5, HBD 1, PSA 88.32, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: QZUYDXMQCPDHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 4562.9 nM (pChEMBL 5.340000152587891)
Descriptors: MW 537.77, ALogP 5.74, HBA 4, HBD 1, PSA 83.71, QED 0.24
Compound (SMILES): O=C(NCC1CCCO1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YCJXPCGLNOBEQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC
InChIKey: GZYSDVXZHBPWRC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.5, ALogP 4.87, HBA 6, HBD 1, PSA 55.85, QED 0.55
Compound (SMILES): CN(c1ncnc2ccccc12)C1CCCCC1
InChIKey: PYRIKHWQHWNGLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.34, ALogP 3.4, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2nccc3ccccc23)nc(O)c1O)C1CCCCC1
InChIKey: JRRQPIHTVQSXCU-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2 expressed in baculovirus infected insect cells using luciferin-1A2 as substrate preincubated with enzyme-substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.8, HBA 6, HBD 3, PSA 108.23, QED 0.62
Compound (SMILES): COc1ccc(CNc2ncnc3c2ccc2nn(C)c(C)c23)cc1F
InChIKey: XUKURYICSAOJCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.39, ALogP 3.58, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: KJDMHQIHCXUXAM-GSYFMOABSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 610.78, ALogP 2.26, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(F)cc2C(F)(F)F)no1)NO
InChIKey: QJELKHPYTGUQHI-BEFAXECRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.52, ALogP 5.04, HBA 6, HBD 2, PSA 108.56, QED 0.3
Compound (SMILES): CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CO4)cc21
InChIKey: NTNRVRBIIZBTBR-JOCHJYFZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement FD by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 4.62, HBA 5, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: VJLLQKAIQIIVTI-PXDJYKHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 504.68, ALogP 3.9, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): CNC(=O)[C@H](CC1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: SLKUTPSFHQUWLD-IRXDYDNUSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Binding affinity to full length human N-terminal His-tagged/GST-tagged Naa50 expressed in Escherichia coli BL21(DE3) cells in presence of acetyl CoA by SPR analysis
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 474.61, ALogP 0.86, HBA 6, HBD 3, PSA 125.43, QED 0.56
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)c1cccnc1
InChIKey: LDVPVOPWFSVTAC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 237.26, ALogP 2.23, HBA 3, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): OC(Cc1ccc(F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WPPPMVKWKAYVOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.63, ALogP 5.15, HBA 4, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1
InChIKey: GRDAHPJRLCTJNA-BXKJMJEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 497.64, ALogP 2.89, HBA 8, HBD 1, PSA 95.31, QED 0.59
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: MGZJZDGNDZYXBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1250.94
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-QXAKKESOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccoc1
InChIKey: AYHDBGOTFRVUIU-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIKey: YMDDQZJGDFEYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: SUYZMHUNOYPHIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.46, ALogP 3.44, HBA 5, HBD 1, PSA 60.94, QED 0.6
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: HEPLAVLBGYNJNC-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin)
Measurement: IC50 = 11883 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.44, ALogP 3.09, HBA 9, HBD 2, PSA 115.93, QED 0.6
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCCCC4)cc3-c3ccncc3)ccc2c1
InChIKey: HEDDEYUBLWOYBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.47, ALogP 5.35, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QMZSRMDNZKAGLO-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.64, ALogP 3.76, HBA 5, HBD 3, PSA 100.35, QED 0.55
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)c3noc(=O)[nH]3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: WBCJCGBPDIXCEO-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 717.55, ALogP 4.3, HBA 9, HBD 3, PSA 167.36, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: CZIIEEAWXYVYOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.4, ALogP 3.91, HBA 4, HBD 2, PSA 74.15, QED 0.87
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@@H]1C
InChIKey: FNXSPNNLGYRBKE-VHSXEESVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
InChIKey: FVTLPIHZSAHTBS-JMENLTEASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1637.47
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: JIRQOXSBFJIFOI-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480, ALogP 6.09, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-NRFANRHFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2ccccc12
InChIKey: SDZBCEFNKKQHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)n1
InChIKey: ABPYUTLLWASPRF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.87, ALogP 5.03, HBA 7, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2C[C@@H]3C[C@H]2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: MQBHZDRPUSJFLC-SVBPBHIXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Mps-1 Kinase Assay: For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0.001% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and peptide substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jügesheim, Germany].The resulting mixture was incubated 1 h at 22° C. to allow the binding of the phosphorylated peptide to the anti-phospho(Ser/Thr)-Europium-antibody. Subsequently the amount of phosphorylated substrate was evaluated by measurement of the resonance energy transfer from the Europium-labelled anti-phospho(Ser/Thr) antibody to the Streptavidin-XLent. Therefore, the fluorescence emissions at 620 nm and 665 nm after excitation at 350 nm was measured in a Viewlux TR-FRET reader (PerkinElmer LAS, Rodgau-Jügesheim, Germany). The “blank-corrected normalized ratio” (a Viewlux specific readout, similar to the traditional ratio of the emissions at 665 nm and at 622 nm, in which blank and Eu-donor crosstalk are subtracted from the 665 nm signal before the ratio is calculated) was taken as the measure for the amount of phosphorylated substrate. The data were normalised (enzyme reaction without inhibitor=0% inhibition, all other assay components but no enzyme=100% inhibition).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 592.63, ALogP 5.08, HBA 8, HBD 2, PSA 110.09, QED 0.26
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCC(=O)NO)nn4)cn1c23
InChIKey: BADKMOAGUQVARR-KRWDZBQOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 570.63, ALogP 1.43, HBA 11, HBD 3, PSA 146.85, QED 0.19
Compound (SMILES): O=C(CCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: WQOVLVOTSWKEEB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.98, ALogP 4.54, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: CLSKRTVTNIYCQV-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum ColH peptidase domain expressed in Escherichia coli BL21(DE3) cells using Mca-Ala-Gly-Pro-Pro-Gly-Pro-Dpa-Gly-Arg-NH2 as substrate preincubated for 1 hr followed by substrate addition measured for 2 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 249.29, ALogP 1.45, HBA 4, HBD 1, PSA 54.45, QED 0.49
Compound (SMILES): Cc1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C
InChIKey: JAASPZBJVCTYHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.27, ALogP 3.27, HBA 5, HBD 1, PSA 62.53, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: ATDFXALCNPKLOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 501.56, ALogP 4.16, HBA 5, HBD 4, PSA 129.97, QED 0.19
Compound (SMILES): CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1
InChIKey: SAZIAQSVBIWIDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.54, ALogP 3.62, HBA 6, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: JDVGDYSZLDNTKC-QPWDUIONSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of arginase1 in human cancer patient serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.22
Compound (SMILES): CCC1c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: ASDCLOFDXANSSH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.74, ALogP 3.85, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C
InChIKey: NGSRRJBACKDZHY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.62, ALogP 4.26, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIKey: FFPXPXOAFQCNBS-QMMMGPOBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human recombinant PDE1C expressed in Sf9 cells assessed as inhibition of breakdown of cGMP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.74, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): 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: WLDUNOVASXQWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 518.71, ALogP 3.38, HBA 6, HBD 2, PSA 85.15, QED 0.5
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2ccccc12
InChIKey: OHZWMZCMCPGBPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 512.01, ALogP 2.44, HBA 8, HBD 1, PSA 96.77, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(OC)c2)c1=O
InChIKey: OKIXVDUJJLSKNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.39, ALogP 1.16, HBA 5, HBD 2, PSA 89.43, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: HGXUEISOXOJSKC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 391.47, ALogP 3.48, HBA 6, HBD 2, PSA 91.74, QED 0.81
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCCC2)c1.Cl
InChIKey: GUHOEXUSMYPGHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 278.35, ALogP 1.88, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): Cc1ccc2nc(-c3cccc(C(=O)NCCc4ccccc4)c3)[nH]c2c1
InChIKey: TXQWHOSPYODITD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 4.51, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: RCFIAUNRSNNZEN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
InChIKey: WBYPPWIYOVLUKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.54, ALogP 5.37, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Nc1cccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JICMLNGZFOUFDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: ZJGMOHOOSGHFMJ-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant full length EP300 (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F
InChIKey: MBOQJJVCBNKCTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.49, ALogP 4.29, HBA 5, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)=O)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: SPCPVLJMVQIWSR-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 559.71, ALogP 5.37, HBA 6, HBD 2, PSA 117.28, QED 0.29
Compound (SMILES): O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)c1ccc[nH]1
InChIKey: DRSNKKWMQCIIRG-IDTAVKCVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK14 expressed in Escherichia coli after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 361.31, ALogP -1.08, HBA 9, HBD 4, PSA 155.35, QED 0.43
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DWDATRBHPMAHRD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.65, ALogP 3.88, HBA 8, HBD 4, PSA 139.1, QED 0.27
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)nc(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: PMBOADLKYSYKKH-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2-alpha in human 786-0 cells cells harboring HRE-Luc2P reporter construct incubated for 48 hrs by ONE-Glo EX reagent based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.37, ALogP 3.11, HBA 5, HBD 1, PSA 67.26, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O)c1ccccc1
InChIKey: MIPXUWQCOJQDEV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.4, ALogP 2.84, HBA 4, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: UVEOCFIRZHIOLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.44, ALogP 3.62, HBA 5, HBD 1, PSA 79.6, QED 0.69
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
InChIKey: YBSSDSCEOFCFIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 293.37, ALogP 2.93, HBA 2, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): COc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: PUMFEJRBPAXUSK-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: RUGBLRYISYKONW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 404.51, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: PRYJXZFRKSDGII-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(S(C)(=O)=O)C2
InChIKey: WQEVIVDRGVUEPK-ZMLPJBHDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.52, ALogP 2.88, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: PJXGXISSPGHTAP-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 572.09, ALogP 2.59, HBA 7, HBD 3, PSA 133.64, QED 0.4
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: DOEZXCZJNCFNGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 643.67, ALogP 5.51, HBA 8, HBD 1, PSA 127.4, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3C(=O)O)cc2)cc1
InChIKey: VHTDICNSZXRROK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
InChIKey: JNULQPRWYHVXHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of N-terminal his-tagged human SIRT6 expressed in Escherichia coli M15 [pREP4] assessed as increase in deacetylation activity incubated for 2 hrs using Ac-RYQK(Ac)-AMC substrate by FDL assay relative to control
Measurement: EC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.53, ALogP 7.17, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): c1cc2c3c(c1)C1(CCC1)CN3CCNC2
InChIKey: FXNYNESBWXXXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CN1c2ccc(C(F)(F)F)cc2C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: CEQWEVQYPPXCIW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of autotaxin in mouse plasma assessed as reduction in LPA (18:2) production incubated for 2 hrs LC-MS-/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1
InChIKey: WUQZKEBHKJIVEU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: XONMMNCKPYGFRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 18.34 nM (pChEMBL 7.739999771118164)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-AEJSXWLSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1
InChIKey: CQIVUHOGUBONRQ-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 320.35, ALogP 3.43, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIKey: ICUUOERWYGBKHB-OUKQBFOZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.33, ALogP 5.73, HBA 3, HBD 2, PSA 78.61, QED 0.26
Compound (SMILES): CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1N(C)C(=O)c1cc(-c2ccccc2Cl)on1)[C@H]1CCCNC1
InChIKey: RCGGBRKCPALPJS-JTJYXVOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 25.06 nM (pChEMBL 7.599999904632568)
Descriptors: MW 586.11, ALogP 2.97, HBA 7, HBD 1, PSA 116.06, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGKNGWVQYMLOON-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1120.29
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O
InChIKey: ZDOJNHDMMPGPCQ-GOSISDBHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.85, ALogP 3.45, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(c1ccncc1)N1CCCN(Cc2ccccc2)CC1
InChIKey: QVKXZAXKOOSAJI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.39, ALogP 2.43, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc([N+](=O)[O-])cc1-3
InChIKey: DTQPFFJVSXLYGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 280.33, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Cc1c(Cc2cnc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: YEXOLNZPCPKTAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.31, ALogP 2.61, HBA 3, HBD 2, PSA 70.67, QED 0.91