lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C)c2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: XUUAJMJBYJAZCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.46, ALogP 3.94, HBA 6, HBD 0, PSA 52.29, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3cc(Br)cnc32)ccc1F
InChIKey: GJWYRFYNBUUNMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 374.21, ALogP 4.11, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): N[C@@H]1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3cccc(Cl)c3Cl)c[nH]c2n1
InChIKey: YVRPJTZKXRDMJL-CNDDSTCGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human HCC827 cells harboring EGFR del 746 to 750 mutant assessed as inhibition of ERK phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 388.3, ALogP 4.39, HBA 4, HBD 2, PSA 70.83, QED 0.68
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(=O)oc12
InChIKey: VPUJASNZEIXDCM-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 439.92, ALogP 5.8, HBA 7, HBD 1, PSA 76.72, QED 0.23
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccc(C#N)nc2)cn(C)c1=O
InChIKey: YKYIZEOOAIXQBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.34, ALogP 1.87, HBA 6, HBD 0, PSA 76.5, QED 0.74
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCc2ccccc2)C3)c1
InChIKey: FLOIDCOQGLYRLQ-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 = 77.24 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.43, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): O=C(Cn1nc(C2CC2)n2c(cc3sccc32)c1=O)Nc1cccnc1
InChIKey: FNWFRFYPINLPHK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 365.42, ALogP 2.62, HBA 7, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(=O)oc12
InChIKey: XIWSKCNMFSKKLS-XODNFHPESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.41, ALogP 6.02, HBA 9, HBD 1, PSA 106.93, QED 0.16
Compound (SMILES): COc1cc(C2CCNCC2)nc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: WHXRPFIJIVDZBR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.58, ALogP 4.85, HBA 9, HBD 2, PSA 108.64, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3C)nn2)cc1
InChIKey: FNYIZPZPZIBWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.48, ALogP 2.91, HBA 8, HBD 1, PSA 108.48, QED 0.41
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: OYXDPPSAURJUIH-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.57, ALogP 3.84, HBA 8, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(N[C@H](CC)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: GYHRPYWPGXCVOY-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.54, ALogP 3.39, HBA 8, HBD 4, PSA 116.47, QED 0.39
Compound (SMILES): Cc1cc(CNC[C@H]2CCC(=O)N2)ccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: PZQHTJPFTVSYKN-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PWWP1 domain (263 to 398 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 445.52, ALogP 2.76, HBA 6, HBD 3, PSA 97.28, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: ATYRGNWMEDRTBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.6, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-LHZVGHAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NCCO)cc1
InChIKey: ZSDZZSFFECOART-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 50330 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.51, ALogP 3.28, HBA 6, HBD 3, PSA 106.06, QED 0.41
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: XJPCPBSIHSSCFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBAMSGNONDBVQQ-SAMKEAQCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1016.3
Compound (SMILES): O=C([C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1)N1CCOCC1
InChIKey: AVMCMSPTEBIBOR-QAQDUYKDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 472.97, ALogP 2.9, HBA 7, HBD 0, PSA 78.71, QED 0.67
Compound (SMILES): O=C(OC1CCNCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MFYQCUFZRATSFI-AZNLDMJXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.65
Compound (SMILES): CC(C)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XVOWRRBKCQJNRU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.58, ALogP 3.74, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)C3)cc21
InChIKey: HCVXNMIJZUSXAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 581.59, ALogP 6.74, HBA 7, HBD 1, PSA 89.96, QED 0.23
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: NKPATLNUVUHCQT-NSHDSACASA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human OAT1 expressed in MDCK-II cells using 6-carboxyfluorescein as substrate
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.28, ALogP 3.04, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: SAFJSZWOFMCOHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 6.34, HBA 3, HBD 1, PSA 53.43, QED 0.44
Compound (SMILES): O=C(NO)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: VBHAKJWIPATPSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 214.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cn(C)c4ccccc34)nn2)nc(N)n1
InChIKey: RUFVZUMLAOGDSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 3.7, HBA 8, HBD 1, PSA 111.23, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: IDNMXWIZDRKKBP-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 359.43, ALogP 4.16, HBA 3, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)O)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: VAYGGSMQYHJHMH-NWWLCHBLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 637.69, ALogP 3.58, HBA 8, HBD 7, PSA 181.21, QED 0.09
Compound (SMILES): O=C(O)CCCOc1ccc(F)cc1-c1cc(-c2ccccc2C(F)(F)F)n(-c2ccccc2)n1
InChIKey: KMPWGNPLXRZECP-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity FABP5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 484.45, ALogP 6.61, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): C[C@@H](c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1(F)CCOCC1)CC2
InChIKey: UGYYFJYCTVTEJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole cell patch clamp recording
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 457.47, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCN1C(=O)N(c2cccc(C3CC3)c2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: KMTPJVJNOOGIFW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.55, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(F)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: SSJIQTZEUSHBBQ-GAQYGLQYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.64, ALogP 3.22, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIKey: IYYHFGVLULHTSQ-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 555.1, ALogP 5.4, HBA 4, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cn1
InChIKey: GZRBIJYGDCLWCQ-OAHLLOKOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.02, ALogP 5.67, HBA 11, HBD 1, PSA 126.81, QED 0.27
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCNCC2)c(C)c1
InChIKey: CXUHLHLZKHTXMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 60650 nM (pChEMBL 4.21999979019165)
Descriptors: MW 367.45, ALogP 2.72, HBA 7, HBD 2, PSA 73.11, QED 0.74
Compound (SMILES): O=P1(O)Oc2ccc3cc(-c4ccccc4)ccc3c2-c2c(ccc3cc(-c4ccccc4)ccc23)O1
InChIKey: SHIGJAHNYPYEAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.49, ALogP 8.87, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JUGKSKWFEOXOCY-DCXXXQMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.64, ALogP 0.51, HBA 7, HBD 5, PSA 188, QED 0.29
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-RWYGWLOXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1cc(Nc2ccc(F)cc2)ncn1)c1nccs1
InChIKey: WCCFODJMLUYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 58.44 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.53, ALogP 3.81, HBA 9, HBD 2, PSA 91.99, QED 0.45
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cccn1Cc1ccc(F)cc1
InChIKey: WPWZIKIJMIGGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 5.08, HBA 2, HBD 1, PSA 34.03, QED 0.55
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)NC4CCN(C)CC4)CC3)c(n1)N2
InChIKey: GKMWSAWIKNLTDH-YKSWZLAUSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 533.68, ALogP 3.39, HBA 8, HBD 4, PSA 120.51, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CNCCO)C2)c(OC(F)F)n1
InChIKey: PMNFCSAPCWOOEH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 476.52, ALogP 2.42, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3ccccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XURRUJZDVGZAGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 3.26, HBA 5, HBD 1, PSA 65.9, QED 0.83
Compound (SMILES): Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: UMBVJQNNDSIGEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Binding affinity to GFP tagged human USP10 assessed as dissociation constant by Microscale thermophoresis analysis
Measurement: Kd = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513, ALogP 5.35, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: QTIBMCCSOCFGPN-ZTZADCATSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1244.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: HXBKUCHUIMKOFP-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.6, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.31
Compound (SMILES): C=CC(=O)NCc1ccc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: UXFCROQDHASCPV-UHFFFAOYSA-N
Target: Uridine diphosphate glucose pyrophosphatase NUDT14 (SINGLE PROTEIN), Homo sapiens
UniProt: O95848
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT14 (1 to 222 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.48, ALogP 2.14, HBA 7, HBD 2, PSA 101.96, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]c(C)c(C)c45)CC3)c2)cc1
InChIKey: BJLGGRFJWDFWQM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.55, ALogP 5.57, HBA 4, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ALUGMAFCICEWDO-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1190.42
Compound (SMILES): COc1ccc(C)c(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: WXAYUAOYRHPXBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(N)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: CQUNTYCGLAYYCP-UVLCOCDESA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 522.41, ALogP 2.86, HBA 11, HBD 3, PSA 128.54, QED 0.42
Compound (SMILES): Cc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)cc1
InChIKey: YQYFDSNGSUNBGU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP/Eg5 (unknown origin)
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 467.55, ALogP 5.03, HBA 4, HBD 5, PSA 102.07, QED 0.19
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-FLMLWOEHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCCCO1
InChIKey: WQUJAKXZXLBAOG-XGAFWQRZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481, ALogP 5.04, HBA 7, HBD 0, PSA 71.29, QED 0.52
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: RANSMASOMRJYFY-DEOSSOPVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 615.16, ALogP 5.39, HBA 8, HBD 3, PSA 129.95, QED 0.19
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)C1
InChIKey: BBQVZHIHIVJRIC-NRFANRHFSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.55, ALogP 3.95, HBA 6, HBD 1, PSA 88.24, QED 0.51
Compound (SMILES): COc1cc(N2CC(CC(=O)N3Cc4nc(C)cc(C)c4C3)C2)ccn1
InChIKey: UEIFAYLECLFYIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.44, ALogP 2.47, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DOVBYLDJNNTHRJ-HAYALECJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2265.62
Compound (SMILES): Cc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)cnn2c1
InChIKey: DEQCXGYERMCXNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.5, ALogP 2.94, HBA 9, HBD 1, PSA 107.94, QED 0.5
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccc(F)cc4F)c3c2)COc2ccccc21
InChIKey: CYEBDDNRTUKKAK-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(C)c(Oc4ccc5c(c4)ncn5C)c(F)c3)c3c(C)ncnc31)C2
InChIKey: GUWPCBYWKKXIQR-ZBYYUNFXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.63, ALogP 5.81, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-n2ccnc2)c(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: FAMYTNKYSRKDSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.61, ALogP 3.48, HBA 10, HBD 2, PSA 114.5, QED 0.38
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(S(C)(=O)=O)cc3)ncc21
InChIKey: JIQXRQUUNNALRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): O=C(NCc1cn(CC(=O)N2CCCCC2)c2ccc(F)cc12)Nc1ccc(F)cc1F
InChIKey: FLFLTGLGXSUAAJ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.46, ALogP 4.39, HBA 3, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6c(F)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: OZGPYLPBDKJVJR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 550.03, ALogP 6.63, HBA 6, HBD 1, PSA 80.73, QED 0.28
Compound (SMILES): CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YLPDRZAOQZZZHK-UIJPVKIYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8747 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.49, ALogP 2.96, HBA 5, HBD 1, PSA 92.83, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC(F)F)c1
InChIKey: XRGYVRUFNLDEOA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 4.77, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=P1(O)Oc2c(-c3ccc(Cl)cc3)cc3ccccc3c2-c2c(c(-c3ccc(Cl)cc3)cc3ccccc23)O1
InChIKey: WHRXFMNUFLRKPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 569.38, ALogP 10.17, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: IKJWZNYZIYQQMZ-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.43, ALogP 3.03, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: APTHLSASJXHTAY-WIOPSUGQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: BDBHPZBSPHELRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 6.66, HBA 6, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)o1
InChIKey: FDYURKPWOPRSMM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 0, PSA 59.98, QED 0.53
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: JZMZNOFEMDPCKX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to human N-terminal His6 tagged Nurr1 LBD (362 to 598 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 assessed as dissociation constant by ITC analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 320.39, ALogP 4.03, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIKey: YXEYBSRMEMOFNS-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 496.49, ALogP 3.64, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c2c2c1OCCO2
InChIKey: RYZPDFHBMIKLBP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 565.53, ALogP 4.42, HBA 9, HBD 3, PSA 132.93, QED 0.19
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: IJEDYDGSAXSVPY-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: IC50 = 45.83 nM (pChEMBL 7.340000152587891)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1C(=O)N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ncccc21)C(=O)O
InChIKey: ZBVHHUZMSQXUEW-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 0.21, HBA 7, HBD 4, PSA 169.97, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UACFTYZIGPHKKN-MXTJQQBJSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1947.25
Compound (SMILES): Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GMSABXWDTDDUPQ-UHFFFAOYSA-N
Target: Uridine diphosphate glucose pyrophosphatase NUDT14 (SINGLE PROTEIN), Homo sapiens
UniProt: O95848
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT14 (1 to 222 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 317.35, ALogP 3.4, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@H]3CCCCN3)nc2-c2ccc3ncnn3c2)n1
InChIKey: MJPNRKIYURKPFU-QGZVFWFLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.49, ALogP 2.25, HBA 7, HBD 3, PSA 112.89, QED 0.46
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccncc2)CC1
InChIKey: LQAIVBNVYATZJA-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 340.43, ALogP 2.32, HBA 4, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): Cc1ncccc1-n1c(=O)c2nn(C)cc2c2ccc(C(F)(F)F)nc21
InChIKey: XJWITCGECFEBLD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.31, ALogP 2.99, HBA 6, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: BRSAFVDQMOMDOC-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1684.93
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: USIJLANLTIUTFJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.48, ALogP 3.76, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CC#CCn1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: CSUDTWUCKLRTPT-PAVFIEEWSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.47, ALogP 4.4, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): COc1cncc(-c2ccc3nc(-c4nc5c(C)cccc5[nH]4)oc3c2)c1
InChIKey: RCLIWFLYZFREPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Scintillation Proximity Assay (PI3Kδ): [γ-33P]ATP (10 mCi/mL) and Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) Recombinant Human Protein was purchased from Eurofins (St Charles, Mo.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.39, ALogP 4.75, HBA 5, HBD 1, PSA 76.83, QED 0.5
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
InChIKey: IFWJDCJQEWTHSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.49, ALogP 4.2, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: VVIQQTQLDDARAW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CSNK2A2 expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.36
Compound (SMILES): NC1CCCC2(CCCCCC2)CC1
InChIKey: YNPSCZXXCMGPBB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.35, ALogP 3.62, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: RKOUKZKFCAOXCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 725.79, ALogP 4.59, HBA 11, HBD 1, PSA 144.13, QED 0.23
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-NEMSNPLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1243.45
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: HWVVDXRDQZQPOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1
InChIKey: QWPDOAPBJDUXDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.49, ALogP 3.95, HBA 4, HBD 1, PSA 90.27, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZTBGCXPGOTVOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 582.5, ALogP 3.03, HBA 6, HBD 3, PSA 146.87, QED 0.32