lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc(C)cc5)CO[C@@H]43)c2n1
InChIKey: PGOIQLHRWVQTDQ-WQDFSMHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.51, ALogP 2.71, HBA 7, HBD 2, PSA 85.73, QED 0.57
Compound (SMILES): CN(C)CCNCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: MBCSGTXFDOYTJD-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.42, ALogP 1.92, HBA 6, HBD 2, PSA 74.14, QED 0.53
Compound (SMILES): CC(NC(=O)CC1(C(=O)O)Cc2ccccc2C1)c1cc2ccccc2o1
InChIKey: UPXDACYCTJXNAJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 363.41, ALogP 3.87, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): CC#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MYTGFZAQMAJYIP-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.31, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: DDXJIINJTNBNKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.97, ALogP 4.71, HBA 7, HBD 3, PSA 102.49, QED 0.4
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(F)F)CC2)c2ccccc12
InChIKey: PNEFSJHJVDPVFV-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.62, ALogP 4.81, HBA 5, HBD 2, PSA 79.36, QED 0.45
Compound (SMILES): O=C1N=C(NCC2(CO)CCC2)S/C1=C\c1csc(-c2ccccc2O)n1
InChIKey: PPNBAEFORZFIQR-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.51, ALogP 3.24, HBA 7, HBD 3, PSA 94.81, QED 0.67
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NC3(c4ccccc4Cl)CC3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: VVLNXOIUZWPOPU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 622.16, ALogP 5.77, HBA 4, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): O=C(Cn1cnc(C(=O)NC2CCCCC2)n1)NCc1ccc2[nH]ncc2c1
InChIKey: KSMQXEATWULEBU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 1.53, HBA 6, HBD 3, PSA 117.59, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCCNCC4)cc(=O)oc3c2)n1
InChIKey: DSJXCHFPWCIVHH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 443.51, ALogP 3.8, HBA 8, HBD 2, PSA 92.52, QED 0.45
Compound (SMILES): C#CCOc1ccc(-c2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2)cc1
InChIKey: JEGAAWNOHVANEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 480.65, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): NC(=O)c1ccc(-n2cnc3c(N)nc(Cl)nc32)cc1
InChIKey: NSIGQAXQCUFILR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o cells assessed as increase in forskolin induced transepithelial short circuit current by Ussing chamber assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.7, ALogP 1.15, HBA 6, HBD 2, PSA 112.71, QED 0.69
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIKey: JYHGLYFYVGECPO-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.56, ALogP 4.94, HBA 7, HBD 1, PSA 109.78, QED 0.36
Compound (SMILES): CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1
InChIKey: BQFCFEKFFSVPDO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 272.31, ALogP 2.39, HBA 5, HBD 2, PSA 75.97, QED 0.75
Compound (SMILES): Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c3c(c(=O)oc12)CCCCC3
InChIKey: XMAZBNRXXKJBCE-ZIKOTGLESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Binding affinity to rat FPPS expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 406.43, ALogP 0.55, HBA 8, HBD 4, PSA 129.59, QED 0.43
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1
InChIKey: DWVIMUKLUCBMSU-NJDAHSKKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 457.87, ALogP 4.04, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(C(F)(F)F)c2OC)[nH]1
InChIKey: VYVFFMPROFRJGV-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 562.68, ALogP 6.31, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CNCCNC(C)=O
InChIKey: LQDSTHBZDLNTSP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.55, ALogP 3.79, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-HSZRJFAPSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Nc2ncnc3c2OCCN3)cc1
InChIKey: DDLMFJBQTCPFPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.29, ALogP 4.43, HBA 6, HBD 4, PSA 100.2, QED 0.48
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIKey: SGDLGPOJPFSIAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 37.43 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.64, ALogP 7.15, HBA 5, HBD 1, PSA 80.65, QED 0.14
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1NC(=O)C1CCCCC1
InChIKey: RJPISERKNBGJTB-YRWFTTLQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.53, ALogP 3.79, HBA 5, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): CO[C@@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1n1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O
InChIKey: IDMZDDZGWSSSQT-VTGNNDLQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.51, ALogP 3.33, HBA 6, HBD 4, PSA 108.74, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(=O)O
InChIKey: COWAOBZJUFXZPY-QUCCMNQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.58, ALogP 0.85, HBA 9, HBD 7, PSA 205, QED 0.07
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2c(N)ncnc21
InChIKey: AJAJWYFGMGQXPX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.48, ALogP 3.27, HBA 8, HBD 2, PSA 139.58, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1Cl
InChIKey: LFJKGEYLBWLFPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.03, ALogP 6.5, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(OC)c3c2=O)cc1
InChIKey: KNJBLSXPWYUHOB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.39, ALogP 1.69, HBA 7, HBD 1, PSA 95.34, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: MGNLVGHIDUTJBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 526.66, ALogP 4.51, HBA 6, HBD 3, PSA 144.38, QED 0.25
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ncc2cn1)C1CCOCC1
InChIKey: XYQQVXVUFVYLAU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.52, ALogP 2.62, HBA 8, HBD 3, PSA 113.95, QED 0.56
Compound (SMILES): COc1ccc(Cl)c(F)c1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: MGEVAZCXWXSCJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(F)cc1)C(=O)OC2
InChIKey: KJTBISSTZHKHKQ-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.45, ALogP 4.43, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)F
InChIKey: LQQRRPARAHFHIA-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.24, ALogP -1.21, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc4ccccc4c3)C[C@H]2C1
InChIKey: FWVANIQETSJOMN-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.49, ALogP 4.58, HBA 4, HBD 1, PSA 61.61, QED 0.54
Compound (SMILES): CCCCCn1cc(-c2ccc(C)cc2)nc1N.Cl
InChIKey: RCEISENKDUYFOH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.35, ALogP 3.63, HBA 3, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): O=C(Nc1cc2cc(-c3cnn4c3CCNC4)ccc2cn1)c1ccc(OC(F)F)cc1
InChIKey: STICUCOHVSOTLM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.43, ALogP 4.06, HBA 6, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HEXADMALXKZLQF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.54, ALogP 4.12, HBA 9, HBD 0, PSA 128.67, QED 0.15
Compound (SMILES): CCN(CC)CCCNc1ncc2cc3cnccc3c(N)c2n1
InChIKey: LDKDPWAYYZQTTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.43, ALogP 2.9, HBA 6, HBD 2, PSA 79.96, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFMJYVXJWALYBR-POWGMSTGSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 965.03, ALogP -3.21, HBA 13, HBD 16, PSA 422.47, QED 0.04
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1
InChIKey: HHYRYKRHQMXQKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.4, ALogP 3.27, HBA 6, HBD 2, PSA 104.65, QED 0.71
Compound (SMILES): Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1-c1ccccc1.Cl
InChIKey: XUJUXFNNQFTPRU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 16795 nM (pChEMBL 4.78000020980835)
Descriptors: MW 462.6, ALogP 6, HBA 5, HBD 2, PSA 64.58, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(CCO)CC2
InChIKey: PULWXBIHYFQMPQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.07, ALogP 4.16, HBA 9, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCC4(CCNC4)C3)cc2)cc1
InChIKey: YENOGENRXZMVGG-NTDCDQSISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 8233 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483.61, ALogP 5.52, HBA 5, HBD 2, PSA 78.64, QED 0.25
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2ccc(F)cc2)o1
InChIKey: YNSTUAFBVNZDFT-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.33, ALogP 3.11, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)nc2)no1
InChIKey: IURDYILFAJIFFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.44, ALogP 3.35, HBA 9, HBD 4, PSA 139.12, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2OCc2ccc(CCC(=O)O)cc2)cc1
InChIKey: SAZGEAQJANHKPT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CSS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(F)(F)F
InChIKey: CCMWFWDROGJJQE-IMMIMJPRSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 639.8, ALogP 3.7, HBA 8, HBD 2, PSA 141.96, QED 0.16
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: FTGMCTBSWOHGKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 490.49, ALogP 4.18, HBA 9, HBD 1, PSA 106.79, QED 0.31
Compound (SMILES): Nc1ccc(SSc2nccs2)cc1
InChIKey: SEOCWEZOTVCXBR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 240.38, ALogP 3.52, HBA 5, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: TZFKQPVOFBQHAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.5, ALogP 4.96, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)cc23)cc1
InChIKey: ZFAVEUPBSGBCAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.68, ALogP 4.98, HBA 8, HBD 3, PSA 134.66, QED 0.26
Compound (SMILES): CC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: UOMUPOGAPKMXHS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.49, ALogP 1.9, HBA 7, HBD 1, PSA 83.72, QED 0.28
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: MOUCUAYJEYWMLT-RTWAWAEBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503, ALogP 6.26, HBA 5, HBD 1, PSA 70.84, QED 0.35
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: UTYUJGXBZQXPLV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br
InChIKey: DWUBYIFZVUOBSF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.15, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: ZXSAFSOFFNBTGX-GMAHTHKFSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 550.61, ALogP 3.97, HBA 7, HBD 2, PSA 113.25, QED 0.46
Compound (SMILES): Nc1cccc(-c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: IHSKPBBTUBDQAG-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.36, ALogP 3.52, HBA 5, HBD 2, PSA 84.89, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2cc(Br)ccc2s1
InChIKey: BRFOMUAUYIUFTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.14, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): c1ccc(COCCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: AOXJYEAMCDIZJR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki = 7879.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 5.47, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): Clc1cnc2nc(N3CCCNCC3)c3nncn3c2c1
InChIKey: NJPYHCCBZPKJRN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.76, ALogP 1.13, HBA 7, HBD 1, PSA 71.24, QED 0.73
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4[N+](=O)[O-])cc3)ccc2c1.[Br-]
InChIKey: YYOFSNGMUVTWCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.5, ALogP 4.06, HBA 4, HBD 1, PSA 85.35, QED 0.25
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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TXXMJHUJXUWXNR-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1092.25
Compound (SMILES): CCCn1cc(O)c(=O)cc1C
InChIKey: HFSMPGFXXRFCOA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 167.21, ALogP 1.27, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1
InChIKey: YGDJSUJAJDJUHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 212.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.44, ALogP 5.73, HBA 6, HBD 2, PSA 105.62, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: QYNJVRUBTKSLBX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.94, ALogP 3.75, HBA 10, HBD 4, PSA 156.18, QED 0.13
Compound (SMILES): CC(O)c1nccn1Cc1cc(C#Cc2ccc(CCCO)cc2)on1
InChIKey: ADTNNAQOIVHYIK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 2.3, HBA 6, HBD 2, PSA 84.31, QED 0.67
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1
InChIKey: BNEFKXHQRXFMAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 747.72, ALogP 8.36, HBA 8, HBD 1, PSA 111.58, QED 0.07
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3c(C)cc(C)cc3c2=O)cc1
InChIKey: BHDLUINLODALAW-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.42, ALogP 2.29, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ACBLEBPTKPTLGD-USQLSARZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1421.67
Compound (SMILES): COc1ccccc1-c1cnc2c3cccnc3nn2c1
InChIKey: ZSYQINKWJVQEAA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC2)n1
InChIKey: SFILTTJAYBZQKE-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.48, ALogP 2.51, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@H](O)C3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: TVZWNUDRPDQWSN-WKILWMFISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.48, ALogP 3.59, HBA 7, HBD 2, PSA 83.4, QED 0.63
Compound (SMILES): COc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: PJRRDANZPHSFJJ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.53, ALogP 2.14, HBA 7, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: ZRYDQZBXQILIHI-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.55, ALogP 4.12, HBA 6, HBD 4, PSA 125.79, QED 0.32
Compound (SMILES): NC(=O)C(SCc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIKey: LLWNDYFSPORGRR-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.35, ALogP 4.05, HBA 3, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): Fc1cccc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: NLXBSFDJKLDGBF-VQHVLOKHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 344.39, ALogP 4.88, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: HBMDEPOAMXVZSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.45, ALogP 3.61, HBA 5, HBD 3, PSA 98.83, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2nnc(Br)s2)ccc1O
InChIKey: IOTWDUPCILVATH-XBXARRHUSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.21, ALogP 2.56, HBA 7, HBD 2, PSA 108.13, QED 0.62
Compound (SMILES): CS(=O)(=O)SCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: XOGDEXFLIBKJPB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by measuring fluorescence up to 40 min
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 457.4, ALogP 2.95, HBA 6, HBD 3, PSA 112.57, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(-c3ccn4c(-c5ccnc6ccc(F)cc56)cnc4c3)cc2)CC1
InChIKey: GRUMMFYJQXQKPT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.52, ALogP 5.11, HBA 5, HBD 0, PSA 36.67, QED 0.39
Compound (SMILES): C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C2(CCOCC2)NC1
InChIKey: LZOZBYWDUXCXAJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 420.56, ALogP 5.19, HBA 7, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ZOGMUJPGFSULRA-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.51, ALogP 3.7, HBA 6, HBD 2, PSA 96.45, QED 0.62
Compound (SMILES): CCCN(CCC)c1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: YBSVKNSRVXROQF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.53, ALogP 3.84, HBA 6, HBD 2, PSA 89.79, QED 0.72
Compound (SMILES): O=S(=O)(/C=C\c1ccc(Cl)nc1)c1cccc(F)c1
InChIKey: LYAKPVGDIMFWDX-SREVYHEPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): O=C1c2cccnc2Oc2cc(NC(=O)S(=O)(=O)c3ccccc3)ccc2N1c1ccncc1
InChIKey: IKRHGKYLAVJSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.48, ALogP 4.57, HBA 7, HBD 1, PSA 118.56, QED 0.46
Compound (SMILES): Cc1cc(Nc2ccccc2F)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: IGFZKHICVKUQIT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BSWRGWDGMKUYMQ-ZKKPMHHGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1249.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HILKFRINKSBFFB-RNCWAJBISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 4125.68
Compound (SMILES): CN(C)Cc1cncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)c1
InChIKey: SGDLQDPHFFLJKV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.57, ALogP 3.93, HBA 6, HBD 2, PSA 90.04, QED 0.44
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4c[nH]nc4c3)ccc12
InChIKey: UFRQWZYUZLYCRM-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.49, ALogP 5.35, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1C
InChIKey: RZAUUURMPYOKSI-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.56, ALogP 2.79, HBA 7, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@@H](c2ccnc3ccc(F)cc23)[C@H](O)C1
InChIKey: GZSMNWZYUMDTHO-FXAWDEMLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: LPQZZEAFUPGHCD-LNLSOMNWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 577.75, ALogP 4.56, HBA 5, HBD 4, PSA 131.46, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: XGGMHAKFCUIDSF-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 4.34, HBA 9, HBD 1, PSA 102.33, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(OC)c3nc(C4(C(=O)NCC(C)C)CC4)nn23)c1
InChIKey: DUKDVFIIAMEFSQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.49, ALogP 3, HBA 7, HBD 1, PSA 94.82, QED 0.59
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIKey: YUNPDMDMVYVIBH-LWMIZPGFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.6, ALogP 3.64, HBA 7, HBD 2, PSA 83.5, QED 0.49
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: JTGQNDUYFYKNEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.46, ALogP 3.61, HBA 6, HBD 2, PSA 84.19, QED 0.25
Compound (SMILES): O=S1(=O)CCN(c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4Cl)c[nH]c23)CC1
InChIKey: NIIPWXCPEONJIK-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 460.99, ALogP 2.68, HBA 7, HBD 3, PSA 103.01, QED 0.55