lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: HIFGJRFHVCLSBW-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 3647 nM (pChEMBL 5.438000202178955)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
InChIKey: MCSGRVWBINJQPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.59, ALogP 3.36, HBA 10, HBD 1, PSA 104.27, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: QDLVDDNIYQVRGN-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.44, ALogP 2.3, HBA 7, HBD 2, PSA 118.61, QED 0.52
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CC2)c1
InChIKey: ZCIUDTXQLWEQBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 311.43, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cc1nc2ccccc2n1C(=O)NCCCCc1ccccc1
InChIKey: HJHDQUJNICBOLC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 307.4, ALogP 3.93, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: WVFXWULPBNOGRJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.99, ALogP 5.94, HBA 4, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-GXSJLCMTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2F)ncn1
InChIKey: VTRJQWKTTGDUEF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.41, ALogP 4.38, HBA 7, HBD 3, PSA 114.2, QED 0.58
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3CO)[nH]c(=O)c2s1.Cl.Cl
InChIKey: CARYBGYBVWIMBK-YQFADDPSSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 345.43, ALogP 1.64, HBA 6, HBD 3, PSA 97.9, QED 0.67
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cn2ccccc2n1
InChIKey: ULDMDFPXNRGXSE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.48, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.49
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCN(C)CC1)C(=O)N2
InChIKey: HDYJXYJWNUXIOE-WKVCDGSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: In Vitro Kinase Assay: The inhibition of the FLT3 kinase activity was measured with homogeneous, time-resolved fluorescence (HTRF) assays. Recombinant proteins containing the FLT3 kinase domain were purchased from Invitrogen (Carlsbad, Calif., USA). Optimal enzyme, ATP, and substrate concentrations were established with the HTRF KinEASE kit (Cisbio, France) according to the manufacturer's instructions. The FLT3 enzymes were mixed with serially diluted compounds and peptide substrates in a kinase reaction buffer (50 mM HEPES (pH 7.0), 500 μM ATP, 0.1 mM sodium orthovanadate, 5 mM MgCl2, 1 mM DTT, 0.01% bovine serum albumin (BSA), and 0.02% NaN3). Ten microliters of the total volume of the kinase reaction were added to the wells of a 96-well assay plate. The kinase reactions were incubated for 30 min at 25° C. For the detection of the phospho-substrate, the Eu3b-Cryptate-conjugated mouse monoclonal antibody (PT66) and the streptavidin-XL665 (SA-XL) were added, and the reactions were then incubated for 1 hour at 25° C. The signal was measured on an Victor X5 multi-label reader (PerkinElmer, Waltham, Mass., USA). The curve was fitted by nonlinear regression, and the IC50 was calculated using GraphPad Prism 5.01 (GraphPad, La Jolla, Calif., USA).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.51, ALogP 2.45, HBA 7, HBD 2, PSA 78.43, QED 0.43
Compound (SMILES): Fc1cccc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: KJYOJDPLXHPEPO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 295.36, ALogP 4.19, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccccc1OC(F)(F)F
InChIKey: YZKROCYBXRODTL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.35, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(C)cc3C2=O)ccc1O
InChIKey: IGMWARPFGPVLJG-YVLHZVERSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.32, ALogP 3.72, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C#N)c(=O)oc3c2)cc1
InChIKey: CZGIQUZTDVBVGJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.37, ALogP 2.75, HBA 7, HBD 0, PSA 106.6, QED 0.51
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: AARVTENEMZRJQO-VIZZQPHQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.5, ALogP 3.5, HBA 6, HBD 1, PSA 105.15, QED 0.48
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: MNZFALJXBFGPLL-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 293.32, ALogP 2.3, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCC
InChIKey: WSTNWJZVMKIDIY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 236.36, ALogP 2.92, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1OCc1ccccc1
InChIKey: LIIPJIDGBHWUKM-BUVRLJJBSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 5.08, HBA 7, HBD 1, PSA 61.53, QED 0.43
Compound (SMILES): O=C(OC1OC[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](OC(=O)c2ccc(O)c(O)c2)[C@H]1OC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: UZPMBMXJQQMEJJ-AKDVNAHLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 694.55, ALogP 2.52, HBA 17, HBD 8, PSA 276.27, QED 0.07
Compound (SMILES): CC1CCN(c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cnc3ccc(F)cc23)CC1
InChIKey: GGPNXSLARTXWPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.37, ALogP 5.75, HBA 4, HBD 0, PSA 50.27, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(Oc2ccccc2)c1
InChIKey: OFTSPBHNJHDPAO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): CN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: NKCFJRZWCNUHCA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 2.94, HBA 6, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCCCC3)cc2N1
InChIKey: CKHSPSSFBYYIBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): c1cncc(-c2n[nH]c3ccccc23)c1
InChIKey: GDWHWHNSNXLWPZ-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 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: LSJIMMQWBYSNTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 362.42, ALogP 1.92, HBA 7, HBD 3, PSA 135.88, QED 0.61
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccccc2n1-c1cnn(C)c1
InChIKey: RTYRYVXTGFVBQX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.43, ALogP 3.92, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3)ccc21
InChIKey: HEYIKRCISTXVQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: LTVDAIYNTVRBTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 646.04, ALogP 4.15, HBA 12, HBD 1, PSA 194.68, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SNAYXDOVMOAFKT-TVSGBURXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 965.17, ALogP -2.43, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): Cn1ncc2cc(CN(CC(=O)N3CCC(N)CC3)c3ccc(C#N)cc3)ccc21
InChIKey: FDSNZCNXNFAAQL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.5, ALogP 2.4, HBA 6, HBD 1, PSA 91.18, QED 0.71
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)C)[nH]n3)c2)ncn1
InChIKey: RTSWFHTZWZRGRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 405.46, ALogP 3.87, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: VBDWPMSMXRIPGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 561.73, ALogP 5.89, HBA 9, HBD 2, PSA 117, QED 0.27
Compound (SMILES): COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1
InChIKey: JLXMAUSXJCDMJA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.03, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3F)c3ccccc23)CC1
InChIKey: BRNCKQRQEVEDIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.48, ALogP 2.76, HBA 5, HBD 0, PSA 45.55, QED 0.69
Compound (SMILES): CC(C)(CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: NSINMKSRVIVOBT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.5, ALogP 3.17, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): Cc1ccc(OC2CCN(c3ccnc4ccc(F)cc34)CC2)cn1
InChIKey: GKAPJXSNQVCLGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.4, ALogP 4.13, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): N#Cc1ncc(F)c(N(CCC(F)(F)F)Cc2ccc3c(c2)OCO3)n1
InChIKey: LTVLNFMHVFLEQB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.29, ALogP 3.18, HBA 6, HBD 0, PSA 71.27, QED 0.76
Compound (SMILES): CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: LXOPPQJUUDEPIE-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.54, ALogP 2.89, HBA 7, HBD 3, PSA 145.82, QED 0.24
Compound (SMILES): C=C1C(C)=C(CCCC)C(=O)[C@]1(C)CN1c2ccccc2[C@]2(O)CCO[C@H]12
InChIKey: CPHVQLKDECOOKR-YTFSRNRJSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 signaling pathway in human HepG2 cells transfected with p-STAT3-Luc assessed as reduction in IL-6 induced STAT3 phosphorylation preincubated for 1 hr followed by IL-6 induction measured after 10 mins by immunoblot analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 367.49, ALogP 4.09, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCO)ncn2)CC1
InChIKey: UMQUPTZFFUBRGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 533.94, ALogP 4.78, HBA 6, HBD 4, PSA 116.24, QED 0.33
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](C)C1
InChIKey: LNZBKHMXPFCMOB-OCTYJMGUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: AYEZZMZYYOYMAM-BNNLJGLZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.98, ALogP 4.05, HBA 7, HBD 2, PSA 130.31, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(N)nc1
InChIKey: YIUZEPPABHWHBV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)ncc2Cl)c1
InChIKey: JKXBBWRXKIOMIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.03, ALogP 5.85, HBA 7, HBD 4, PSA 125.11, QED 0.2
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4cnc(C(F)(F)F)nc4)C5)cn3)n2)s1
InChIKey: YBWOJWOTULNJJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccc(O)cc1
InChIKey: VNDFCLYXXPAPCL-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.3, ALogP 3.82, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccncn2)CC1
InChIKey: MOLTYWVGQYOGSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.4, ALogP 2.89, HBA 6, HBD 1, PSA 94.8, QED 0.76
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1sccc1OC.Cl
InChIKey: CTMROLREBABUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cn1cncc1C(=O)NC[C@H]1OC[C@@](O)(CNC(=O)c2ccccc2)[C@@H]1O
InChIKey: FMHAGMRNJHTSLZ-RKVPGOIHSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 374.4, ALogP -0.93, HBA 7, HBD 4, PSA 125.71, QED 0.52
Compound (SMILES): CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): c1coc(CNc2ncc(-c3ccc(CN4CCCC4)cc3)c3nncn23)c1
InChIKey: AIPPUXPIZXGBRC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.45, ALogP 3.59, HBA 7, HBD 1, PSA 71.49, QED 0.56
Compound (SMILES): CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: NKPCGGOBSDYZNF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 511.66, ALogP 7.06, HBA 3, HBD 2, PSA 77.84, QED 0.2
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C#N)nc21
InChIKey: SYARYCQHPDAUEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.84, ALogP 3.17, HBA 5, HBD 1, PSA 56.88, QED 0.77
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: OIOWMSSANHIUTR-NVWDZAHRSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation measured up to 20 mins by isoluminol-based chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1713.09
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(C3(C(F)(F)F)N=N3)cc2)c2nc(-c3ccco3)nn12
InChIKey: VAYQKEYCXMQZCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of MRS5346 from C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system after 1 hr by fluorescence polarization assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.36, ALogP 3.55, HBA 10, HBD 1, PSA 124.78, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: ZJPJSJGFBMRUFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.67, ALogP 5.09, HBA 6, HBD 2, PSA 108.29, QED 0.29
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
InChIKey: PBKJFNQWFQFWHC-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 291.39, ALogP 4.89, HBA 2, HBD 0, PSA 16.38, QED 0.67
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cc(Cl)ccn3)c12
InChIKey: GABGPSOOCLUCEA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 402.84, ALogP 5.29, HBA 4, HBD 2, PSA 79.12, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: RDZUOGAZZXZDPY-WNXIRNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 377.48, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): N[C@@H](CCP(=O)(O)Cc1cccc(C(=O)O)c1)C(=O)O
InChIKey: CPJHHSICPSOAAB-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.24, ALogP 0.96, HBA 4, HBD 4, PSA 137.92, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4occc34)cc2)CC1
InChIKey: OVSVIUOGHPWXNH-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 432.49, ALogP 2.69, HBA 8, HBD 3, PSA 115.21, QED 0.43
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ANCQWHLMXBDLTA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.43, ALogP 5.96, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): Bc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(c4cc(C)ncn4)CC3)CC2)cc1
InChIKey: ULXQNWJXNXISPH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.35
Compound (SMILES): O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)oc12)C1CC1
InChIKey: LBMJDENXUDWENA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.2, ALogP 5.15, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: MAMJJUJHDIXUHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 326.31, ALogP 1.25, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): OCc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: GWPUSHBKIAXEHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.37, ALogP 5.33, HBA 6, HBD 2, PSA 75.34, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](CC)N1C(=O)O[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: DLBVHSJQYLFNDT-ITCJQDDSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 715.74, ALogP 7.16, HBA 8, HBD 1, PSA 108.33, QED 0.27
Compound (SMILES): COc1ccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)cc1
InChIKey: FMZICDYSUKYCEM-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.38, ALogP 3.93, HBA 4, HBD 1, PSA 59, QED 0.87
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O
InChIKey: JAHPQYLVEHINFS-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.87, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4C[C@@H](F)[C@H](F)C4)c3)c2c1
InChIKey: PMQVEEZRJCKTIY-HZPDHXFCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 358.39, ALogP 3.91, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OCCCN2CCOCC2)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: SUWQBHNNQMVQBM-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.71, ALogP 5.06, HBA 7, HBD 1, PSA 86.33, QED 0.3
Compound (SMILES): CN(C)[C@H]1CN(Cc2ccccc2F)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: RKNBLAXWKGGOHU-KNQAVFIVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.47, ALogP 3.85, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)nn2)cn1
InChIKey: AWFKDFGAFDJYLS-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.46, ALogP 1.67, HBA 7, HBD 1, PSA 108.39, QED 0.74
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: MANIVYIOWWWTCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 282.25, ALogP 1.33, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2coc3ccccc23)c1.Cl
InChIKey: DHZFWVUUAFWHFK-MLBSPLJJSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.39, ALogP 4.89, HBA 2, HBD 0, PSA 16.38, QED 0.67
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)C4=CCC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MLDXUANBJWSMDT-JPKYEYPISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 330.51, ALogP 4.91, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1cccc(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMSKCULKNWBBPK-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): CC(C)n1nc(-c2cc(Cc3ccccc3)on2)c(C(N)=O)c1N
InChIKey: ZRVFSQBUIMNGHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 325.37, ALogP 2.39, HBA 6, HBD 2, PSA 112.96, QED 0.75
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccsc3)c2c(=O)[nH]1
InChIKey: JIGTYQYUFDNDAW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 494.56, ALogP 3.22, HBA 9, HBD 3, PSA 134.88, QED 0.27
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: SKURHCCLIBABGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(F)c3)c12
InChIKey: OWBRYIBDGOHENC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: GZHGEFUQXXTRLU-NWEVKDEFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 876.14, ALogP 4.79, HBA 8, HBD 4, PSA 169.91, QED 0.15
Compound (SMILES): Nc1n[nH]c(N2CCC(CNC(=O)c3ccc(Br)cc3)CC2)n1
InChIKey: MVOJJFRTLALKAJ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.8, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): COc1cccc2c1CC(C[N+](C)(C)C)CC2.O=C[O-]
InChIKey: DJNXGMBYFGFMQT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 234.36, ALogP 2.51, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)[C@H]1C
InChIKey: RNOTXYGQIFCBMA-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): Cc1cc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)ccc1/C=C/C(=O)O
InChIKey: STPCMUZOMJAGEU-VZUCSPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.47, ALogP 6.18, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: CUTMJYPBBFYFJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 283.42, ALogP 2.91, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): O=C(Nc1cc(C2CCOCC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: SVGOQCWTCILNJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.47, ALogP 3.79, HBA 9, HBD 2, PSA 116.33, QED 0.49
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(F)cc2)ccc2cccnc12
InChIKey: SLZJYRSUVKUXKQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
InChIKey: GFXJPWQHPZNCGC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 418.46, ALogP 2.51, HBA 7, HBD 4, PSA 123.85, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: QAFQMNLZLZDYJW-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 635.79, ALogP 3.51, HBA 7, HBD 2, PSA 128.36, QED 0.22