lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4cnccc4n3)CC2)n1
InChIKey: SWNFVJCFWMMZKY-OKILXGFUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.4, ALogP 4.27, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cccnc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: YSIMHBIGEXRRJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.39, ALogP 3.15, HBA 5, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: LZULJFMCJATZMI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 370.72, ALogP 4.76, HBA 4, HBD 2, PSA 83.85, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(Cc2ccccc2)C(=O)NO)nn1
InChIKey: OYYCBBBOWFXFHX-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum peptidase unit of ColH assessed as inhibition constant incubated for 144 seconds by FRET based assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 466.5, ALogP 1.3, HBA 8, HBD 4, PSA 147.47, QED 0.19
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: NDTJZJHYWQHGDX-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.44, ALogP 3.15, HBA 6, HBD 5, PSA 155.25, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1
InChIKey: RVVSAVHSOSLVLN-CFHHOXAGSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.65, ALogP 3.15, HBA 4, HBD 4, PSA 99.33, QED 0.28
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(=O)(=O)C(C)C)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: GJIGVYMQHSBPRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 637.7, ALogP 6.85, HBA 8, HBD 1, PSA 107.97, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ISUSQZFGDDMFEG-AMBSUKFJSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1002.23
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: CJUFOQCHHPXQRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.49, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)COc2cc(F)ccc2F)n(C2CCS(=O)(=O)C2)n1
InChIKey: SXZUZABDPHCLJM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 6021 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.39, ALogP 1.85, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)c4ccccc43)n1)CN(C)CC2
InChIKey: MXEPQNFYKJAJJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.96, ALogP 4.1, HBA 7, HBD 2, PSA 73.75, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: YNVHWIFTYIGTMQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 899.41, ALogP 3.67, HBA 16, HBD 5, PSA 217.92, QED 0.06
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C(F)(F)F)cccc3C(F)(F)F)cc12
InChIKey: PKJWLVLOGHATRZ-NWVWQQAFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 726.67, ALogP 5.19, HBA 7, HBD 4, PSA 155.69, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: LZTBDEHSOCWSHD-UIOOFZCWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 630.19, ALogP 2.27, HBA 6, HBD 5, PSA 154.73, QED 0.18
Compound (SMILES): COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cc(Br)c(OCCC(C(=O)[O-])[N+](C)(C)C)c(Br)c1)=NO2
InChIKey: ZKNRYKRVFBEUOU-CHATWSTOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 803.14, ALogP 2.89, HBA 8, HBD 2, PSA 129.51, QED 0.33
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc3[nH]c(-c4[nH]c(C)c(C(C)=O)c4C)nc3c2)CC1
InChIKey: WWVQXSSHOVYIEY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 321.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 429.55, ALogP 2.85, HBA 5, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): NC(=O)c1c(N)c(C(=O)c2ccc(Br)cc2)n2ccccc12
InChIKey: KKSIRPBTMHCNAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Binding affinity to full length Mycobacterium tuberculosis protein kinase G expressed in Escherichia coli BL21 assessed as dissociation constant at 21 degreeC by fluorescence spectroscopy based
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.2, ALogP 2.61, HBA 4, HBD 2, PSA 90.59, QED 0.71
Compound (SMILES): CC(=O)OCC1Cc2c(cccc2-c2nccc3ccccc23)-c2c(O)ccc(C)c21
InChIKey: SKUVFVLPECWSJN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 14170 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.49, ALogP 5.79, HBA 4, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): CCCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc2ccccc12
InChIKey: LLTKPGNALFRHCU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.57, ALogP 3.13, HBA 7, HBD 2, PSA 90.46, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)/C(=C/c1ccncc1)C2
InChIKey: XZBWXPSEZIYZDG-MHWRWJLKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 335.4, ALogP 4.23, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: AKFQMBJQZZAKNP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 496.5, ALogP 5.44, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(Cl)ccc1NS(=O)(=O)CC
InChIKey: VIMLZMSUGIFKBK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 400.86, ALogP 3.89, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCCCNc3ccccc3)c2cc1OC
InChIKey: PIBPGIZBVJIBSO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.58, ALogP 3.92, HBA 8, HBD 3, PSA 83.57, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cc(S(N)(=O)=O)c(N)cc2C)ccc1F
InChIKey: FGPCLLAOTNUZCM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.38, ALogP 1.92, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): COc1cc2c(NCC(=O)O)ccnc2cc1OCCCN1CCCC1
InChIKey: ILYMMKKJPARSNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1021.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.43, ALogP 2.6, HBA 6, HBD 2, PSA 83.92, QED 0.67
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccsc2)Cc2cc(Cl)ccc2OCCC)cc1
InChIKey: JDANDDYFURDEGF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.12, ALogP 5.35, HBA 5, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)c3ccccc3n2)cc1
InChIKey: PWGVTCMWUBCMBV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.46, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): COC(=O)C1(CNC2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
InChIKey: MLRKVGZJJBYRTA-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 609.55, ALogP 5.76, HBA 7, HBD 1, PSA 84, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)cc1
InChIKey: KMNBCUUTUMNJGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 599.63, ALogP 4.28, HBA 10, HBD 5, PSA 204.55, QED 0.16
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc(N(C)C)cc1
InChIKey: NBRPIEQREHDGOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.59, ALogP 4.55, HBA 5, HBD 2, PSA 71.26, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1cc2[nH]c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: GWVFKOTWKHBCGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.39, ALogP 6.09, HBA 6, HBD 3, PSA 105.34, QED 0.25
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: RCMBBRKIGQGXGS-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 457.33, ALogP 3.25, HBA 7, HBD 4, PSA 126.54, QED 0.37
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: FZXSDMYEPKMPLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 486.06, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(NCc2cccc3sccc23)c2cn[nH]c2c1
InChIKey: MAZDHTQQFZZMRB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 5.41, HBA 3, HBD 2, PSA 40.71, QED 0.52
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: MWSWGNOJFLALFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 577.73, ALogP 7.24, HBA 6, HBD 3, PSA 103.61, QED 0.07
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3ccccc3C(F)(F)F)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIKey: WEVWZDLLSSCYLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as a substrate incubated for 15 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 599.65, ALogP 3.61, HBA 7, HBD 0, PSA 87.86, QED 0.4
Compound (SMILES): CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)C3C1)OCO5
InChIKey: JHLURUBKZBPUHR-CRWFKFHVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 450.45, ALogP 2.96, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)cc1
InChIKey: HSXBAXHREOSAEN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.53, ALogP 5.8, HBA 4, HBD 1, PSA 82.01, QED 0.36
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: WUMKPFGSXLIWCG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.47, ALogP 4.74, HBA 7, HBD 3, PSA 127.21, QED 0.32
Compound (SMILES): COC1(CN(C)C2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
InChIKey: OFDMNBAZVNXYLN-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 595.57, ALogP 6.33, HBA 6, HBD 0, PSA 58.14, QED 0.33
Compound (SMILES): O=C(Nc1ccc2cnccc2n1)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIKey: WLULQHXOQUZJLL-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 463.42, ALogP 6.24, HBA 5, HBD 1, PSA 77.25, QED 0.33
Compound (SMILES): CC(F)(F)c1cc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)ccc1F
InChIKey: ILJHRHXDKVDOTK-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.47, ALogP 7.41, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): COc1ccc(CN2CC(C(=O)Nc3ccc(-c4nc(-c5ccc(C)cc5)no4)cc3)CC2=O)cc1
InChIKey: XGUYKMYUBRBORV-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.54, ALogP 4.71, HBA 6, HBD 1, PSA 97.56, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc2n1C(C1CN=Cc3[nH]c4ccccc4c31)CC2O
InChIKey: IBVMLZHBDCBNQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 40460 nM (pChEMBL 4.389999866485596)
Descriptors: MW 370.41, ALogP 3.07, HBA 5, HBD 2, PSA 83.27, QED 0.54
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)OCC
InChIKey: DJHNKWYSDYXLDP-NWSQRCGVSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.67, ALogP 3.02, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncncc32)n1
InChIKey: MZVKJKCCHKCFTH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 266.09, ALogP 2.52, HBA 5, HBD 0, PSA 56.49, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(C)cn(Cc3ccccc3)c2c1
InChIKey: PRXWZLMQRXAAGZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 316.4, ALogP 5.27, HBA 3, HBD 0, PSA 30.96, QED 0.52
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
InChIKey: MYAWFSOGKJRLPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 555.63, ALogP 3.71, HBA 10, HBD 1, PSA 88.11, QED 0.42
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: HAKBTZJRYAPJAQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 409.89, ALogP 5.49, HBA 5, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1Nc1ncccc1C(=O)NCc1ccc(O)cc1
InChIKey: WPEULULKSLSHFQ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 367.84, ALogP 4.42, HBA 4, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)c(Br)c2)cc1Br
InChIKey: GBLQUXIMIFKTJV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 661.03, ALogP 7.24, HBA 4, HBD 1, PSA 47.04, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: LXHMLZUEZVWXML-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 635.69, ALogP 1.11, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): CCc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(CC)nc3C(F)(F)F)C2=O)c1
InChIKey: GFJWQGWZIAQBFB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 522.58, ALogP 5.3, HBA 6, HBD 0, PSA 68.84, QED 0.33
Compound (SMILES): CC(=O)N1N=C(c2ccccc2[N+](=O)[O-])CC1c1ccc(-c2ccccc2)cc1
InChIKey: VILNYSOFQITFJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.42, ALogP 4.96, HBA 4, HBD 0, PSA 75.81, QED 0.47
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(Cl)nc(Br)c3)ccc21
InChIKey: ILZSFWFTBWCREC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.71, ALogP 2.89, HBA 5, HBD 2, PSA 107.08, QED 0.61
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1C(C)C
InChIKey: QBWSRBFJMHHDCE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 532.62, ALogP 4.49, HBA 7, HBD 1, PSA 87.38, QED 0.31
Compound (SMILES): N#Cc1ccc(C(=O)NCCCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: ODGRQFIMRBAZPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.4, ALogP 4, HBA 5, HBD 1, PSA 94.5, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: SEDHAYFASZYZQZ-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 486.61, ALogP 1.57, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): O=C(CCCCCCn1cc(Cc2ccccc2)c2cccnc21)NO
InChIKey: SFEOQOBYMAUEQW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC fluorogenic substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.45, ALogP 4.08, HBA 4, HBD 2, PSA 67.15, QED 0.35
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: CEJWBZIJNMDTGQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 560.06, ALogP 3.59, HBA 10, HBD 2, PSA 128.23, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: AVCYMJQSIAKJTE-MCCSDKBOSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full-length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 1 hr by fluorescence polarisation assay
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1695.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: CIOAPUWCQKFOKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIKey: ZGUISYSWQQIAHK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using Ub-Rho as substrate incubated for 5 mins by enzymatic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.68, ALogP 4.85, HBA 4, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: RXBBVTLHCZOFSY-IFDNYZKCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 916.05, ALogP 5.34, HBA 15, HBD 3, PSA 223.18, QED 0.1
Compound (SMILES): N[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: SIKKESBUGBWVRF-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.32, ALogP 3.27, HBA 6, HBD 2, PSA 92.95, QED 0.66
Compound (SMILES): O=C(O)C=Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: QAWBIEIZDDIEMW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM as substrate and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 5.62, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): N#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)cc1
InChIKey: UXLPCQZDOXNMLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 329.36, ALogP 3.15, HBA 4, HBD 2, PSA 82.74, QED 0.77
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)CC4)n2n1)C1CC1
InChIKey: IBRBLXZHXVFSPN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.53, ALogP 4, HBA 5, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): Cc1ccccc1-c1cn([C@H]2CC[C@@H](N)CC2)c2ncnc(N)c12
InChIKey: UDHLLXZVWHZEOH-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.43, ALogP 3.43, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IPACCWMKAAYXIF-KUWYHPFGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.83, ALogP 8.33, HBA 3, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(N4CCOCC4)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: VGSCATXEZZHUBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 585.5, ALogP 6.59, HBA 6, HBD 1, PSA 71.89, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(F)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: DXQJWRPPQGWZNM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 451.52, ALogP 4.99, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CC(=O)N(Cc1csc(COc2ccc(C)cc2)n1)CC(C)C
InChIKey: QICNTESRXJVEQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.47, ALogP 4.04, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
InChIKey: YAYRZKKNXOKHBG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-flunitrazepam from TSPO receptor in Wistar rat brain without cerebellum incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 385.9, ALogP 4.55, HBA 4, HBD 1, PSA 57.84, QED 0.65
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CCC)nc3ccccc32)cc1
InChIKey: MAXUOXHCKMAXJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 547.72, ALogP 6.87, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): C#CCOC(=O)/C=C\C(=O)NCCCCCCCCCCCCCC
InChIKey: PRRFCYATWORWMO-MSUUIHNZSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.52, ALogP 4.54, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)N1c1ncnc(N)c1C#N
InChIKey: VFPBXXMPSOABTC-GUYCJALGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.93, ALogP 1.99, HBA 10, HBD 1, PSA 126.19, QED 0.62
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: JPOHYLPUZPVSBC-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1033.58
Compound (SMILES): CC(C(=O)O)c1ccccc1-c1cc2c(cn1)ncn2[C@H](C)c1c(Cl)ccc(C2CC2)c1Cl
InChIKey: JPJWHCNGSBCZMI-YSSOQSIOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of EC20 GLP-1(9-36) induced cAMP accumulation in presence of IBMX relative to GLP-1(9-36)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.4, ALogP 7.08, HBA 4, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C#N)c[nH]c23)CC1
InChIKey: MFWAFLHGWFHHIQ-SAABIXHNSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.47, ALogP 2.93, HBA 6, HBD 2, PSA 104.96, QED 0.59
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ITGIQHUJMPASCZ-WQRHYEAKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.39, ALogP 2.54, HBA 6, HBD 2, PSA 130.77, QED 0.47
Compound (SMILES): CC1(N2CCN(c3cc4cc(NC(=O)C5CC5c5cccs5)ncc4cc3Cl)CC2)COCC1O
InChIKey: BSHUMBAMHULABR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET based LanthaScreen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 513.06, ALogP 3.96, HBA 7, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4n3)ccc2n1Cc1ccc(F)cc1
InChIKey: RWYOWOGLUOUXIO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 4082 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.35, ALogP 3.72, HBA 5, HBD 1, PSA 76.71, QED 0.53
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KCAITOMIOKBOGD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.33, ALogP 3.86, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): CSCC[C@H](CC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O
InChIKey: CSALRPOEWOZUAX-KNRWROLGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of post-translational modification processing
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.71, ALogP 4.9, HBA 5, HBD 3, PSA 80.39, QED 0.25
Compound (SMILES): O=C(O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: CSQGOLOINYAVNO-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1125.38
Compound (SMILES): CCCCN1CCN(c2ccc(NC(=O)c3ccccc3Nc3cccc(Cl)c3C)cc2)CC1
InChIKey: RHYPDBACSVDIFR-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 477.05, ALogP 6.57, HBA 4, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(CNc3cc(C(F)(F)F)cc4[nH]ncc34)cc2c1
InChIKey: BNXKZRXFXQGJIN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.31, ALogP 4.58, HBA 4, HBD 3, PSA 99.64, QED 0.36
Compound (SMILES): Clc1ccccc1-c1nnc(Cc2c[nH]c3ccccc23)nc1-c1ccccc1Cl
InChIKey: GHAMXUPBCOJLJI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.33, ALogP 6.58, HBA 3, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
InChIKey: CIMPQGIVIDVYGC-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.59, ALogP 7.34, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2F)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: WRFWFCCAXVJZPG-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 490.51, ALogP 1.18, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): CN1CCC(c2nnn3c2CO[C@@H]2CN(Cc4ccc(F)cc4)C[C@H]23)CC1
InChIKey: RIDIKARLEUHSPK-IEBWSBKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.46, ALogP 2.18, HBA 6, HBD 0, PSA 46.42, QED 0.83
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)NC(=S)NC1c1ccc(C)cc1
InChIKey: FTAJWJXCJPVMBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.46, ALogP 2.45, HBA 5, HBD 2, PSA 76.66, QED 0.34
Compound (SMILES): CCCN1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: WOZZNBVFIYZVML-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 533.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 445.45, ALogP 3.99, HBA 6, HBD 0, PSA 75.36, QED 0.59