lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccccc1
InChIKey: IYIAMGMHHSQZIE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP -0.22, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(Cl)ccc12
InChIKey: ZFAXEHOMXOFIQU-OPELNAESSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B expressed in Escherichia coli
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 760.31, ALogP 4.14, HBA 10, HBD 3, PSA 182.33, QED 0.35
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccc(OC)cc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: XUZBQLNKJLZBQM-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.39
Compound (SMILES): CC(=O)N[C@]12CCC(=O)N[C@@]1(C)CC[C@@H]1c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@H]12
InChIKey: IUVKCQSHXJGPOB-CXUOJKITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.65, ALogP 3.92, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: MQKLARRXBCCDGZ-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7653 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.58, ALogP 6.35, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(N)cc2)NC1=O
InChIKey: WAZHDBPPZFPCNF-CKWFMCAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.84, ALogP 4.51, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: BUGIUSXOHOASKR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 671.75, ALogP 6.58, HBA 9, HBD 2, PSA 127.93, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
InChIKey: OUVHQIQBYQZDJD-ASIUHSGJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1276.37
Compound (SMILES): O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1ccccc1
InChIKey: BNTOPIQKUZXNNH-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 333.37, ALogP 1.67, HBA 4, HBD 2, PSA 100.54, QED 0.75
Compound (SMILES): Cc1cnc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: NIQCGSWBXZZAPH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccn12
InChIKey: HSHLDGBXQMVNAG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 464.51, ALogP 6.35, HBA 7, HBD 1, PSA 89.54, QED 0.19
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)NCc4ccccc4)ccc(c23)C(=O)N1CCN1CCCCC1
InChIKey: PMLXUQJUBHIJLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 477.59, ALogP 3.4, HBA 5, HBD 1, PSA 86.79, QED 0.53
Compound (SMILES): O=C1CCC2(CC(c3cccnc3)=NO2)C(=O)N1
InChIKey: IJLKSGMPZSHADS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.24, ALogP 0.38, HBA 5, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCNc4ccc(F)cc4)CC[C@@H]32)N1
InChIKey: VIXUCABREREXQF-ICSRJNTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 380.47, ALogP 3.26, HBA 4, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3cccc(Cl)c3)o2)CC1
InChIKey: NAWFKFLQMWNKLY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.87, ALogP 4.04, HBA 4, HBD 1, PSA 59.47, QED 0.91
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C/C(=C\c3ccccc3)C2=O)cc1
InChIKey: SPJDDUDXKSJEBC-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.35, ALogP 2.15, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCCCCCC(=O)NO)C(=O)NCc1ccc(F)cc1F
InChIKey: IZJYSSDDWSHRIN-UWJYYQICSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 569.65, ALogP 1.97, HBA 6, HBD 6, PSA 165.73, QED 0.1
Compound (SMILES): N#Cc1cccc(-c2cccc(NC(=O)c3ccc4c(n3)CCN(CCO)C4)c2Cl)c1F
InChIKey: NLPHLURHJTUWOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 58.82 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.9, ALogP 4.02, HBA 5, HBD 2, PSA 89.25, QED 0.61
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: XRDLRPZWYTYPLD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.53, ALogP 6.46, HBA 4, HBD 5, PSA 110.52, QED 0.2
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: UXNLZQSYGMSGCJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: YSIAPQOQJYKIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.16, ALogP 3.51, HBA 4, HBD 2, PSA 79.54, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)OC
InChIKey: QTHPWZRRQHIAHV-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXF8
Assay: Inhibition of ZDHHC7 (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.35, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.22
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: YIQGVJUFSQQJRB-CMKODMSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 606.66, ALogP 3.32, HBA 6, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: FICDIHOPMQGUPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 304.39, ALogP 4.8, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): COc1cccc(Cc2ccnc(Nc3cccc(C(=O)NCCO)c3C)c2)c1
InChIKey: CMEVULHHYGVXAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.47, ALogP 3.46, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@@H]1CCNC1=O
InChIKey: NYLNRIAOEOAOOS-FMHVXOCQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 636.72, ALogP 3.08, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1OCC(=O)NO
InChIKey: RQSWNVADTUTBIA-XBXARRHUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 488.33, ALogP 4.42, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): CC(C)c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: MBUPAWYIYXGPCY-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 533.08, ALogP 4.84, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1COC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MFVZPAFFLPZXCA-HGVFRQSVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1770.02
Compound (SMILES): c1nc(NCC2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: BAGHAVOCAUJPPW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.52, ALogP 3.3, HBA 6, HBD 2, PSA 75.3, QED 0.65
Compound (SMILES): CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: IQHUYDHFNRXPGH-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 128.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.4, ALogP 3.18, HBA 6, HBD 2, PSA 81.59, QED 0.78
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: ZHADOAJSBSXFFK-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 755.65, ALogP 4.95, HBA 12, HBD 5, PSA 179.87, QED 0.06
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)c(C#N)c1
InChIKey: ICJVBTDTJNGSFV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 5, HBA 4, HBD 2, PSA 70.07, QED 0.47
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(OC(F)(F)F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: NQEHZLUZPDZXDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: ZKVZHPZFKSIJFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 152.72 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.04, ALogP 7.01, HBA 4, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): CCCn1nc(Oc2ccccc2C)ccc1=O
InChIKey: UQLBZXGRYLNZNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 244.29, ALogP 2.75, HBA 4, HBD 0, PSA 44.12, QED 0.83
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: COSVDEYENWRMCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CNCCc2c(C4CC4)ncn2-3)n1
InChIKey: VJQZERSMLNUKKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 486.56, ALogP 4.02, HBA 8, HBD 2, PSA 102.55, QED 0.44
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1C(F)(F)F
InChIKey: GWWIKPBWHFAXMM-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.72, ALogP 3.59, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1ccccc1
InChIKey: RZNFFGFSOSCVQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 29.09 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.53, ALogP 3.95, HBA 9, HBD 2, PSA 97.56, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)C2(c3ccccc3C(C)C)CNC2)c(OC(F)F)c1
InChIKey: ZELZMZDZQZKANU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.42, ALogP 3.59, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCNCC1)c(=O)n2C
InChIKey: OHVVBMLSAOJMDP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.49, ALogP 1.9, HBA 10, HBD 2, PSA 107.48, QED 0.52
Compound (SMILES): Cc1nn(C)cc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: UDEPDMGRLGARII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.38, ALogP 5.37, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cccc(Cl)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: PBCDVEIOLZFAEW-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.86, ALogP 3.22, HBA 5, HBD 3, PSA 105.12, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc(F)c1
InChIKey: IULZWXNTRQMEAI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 71840 nM (pChEMBL 4.139999866485596)
Descriptors: MW 385.44, ALogP 4.79, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(CN2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: RYSJXELMIXOGJP-LAONEOEXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.46, ALogP 4.76, HBA 5, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(C)nc(C2CCC2)n1
InChIKey: IKZBGDZWDRMBCN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 3.59, HBA 5, HBD 1, PSA 71.01, QED 0.92
Compound (SMILES): CC(C)n1cnnc1-c1cccc(-n2ncc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
InChIKey: AXQFAOGWKVLCJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) preincubated with compound for 30 mins followed by ATP addition and measured after 120 mins by HTRF analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.5, ALogP 3.68, HBA 9, HBD 0, PSA 96.31, QED 0.42
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccc3)oc2c1
InChIKey: UUEQAVONCDUZBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 2 hrs in presence of ATP by fluorimetric plate reader assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 344.37, ALogP 4.21, HBA 4, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)nn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KPJBRYAFNUHHHR-BPZDKFOGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.44, ALogP 1.89, HBA 8, HBD 2, PSA 129.17, QED 0.68
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: KNPLSRBVKFTLQU-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.55, ALogP 1.59, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: ZRWQMVDTZBQFOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 55.03 nM (pChEMBL 7.260000228881836)
Descriptors: MW 612.57, ALogP 8.18, HBA 5, HBD 3, PSA 91.93, QED 0.14
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC1CCNCC1
InChIKey: RPDJLOLIEXXEJU-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.49, ALogP 5.62, HBA 5, HBD 2, PSA 55.41, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(C(F)(F)F)cc2CN3)CCNCC1
InChIKey: VGXCPIIJYFQWRP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.63, ALogP 5.61, HBA 8, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)c(F)c2)C1
InChIKey: SGHPMNZKGQNDQT-ZDUSSCGKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 594.52, ALogP 3.5, HBA 6, HBD 4, PSA 154.14, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WCJVPCLKSPEEOC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(-c2ccccc2)cc1
InChIKey: FQSHYVPGMAAHSJ-BSRQYYOTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 152.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.62, ALogP 7.65, HBA 8, HBD 0, PSA 91.08, QED 0.2
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cnccc4[nH]3)CC2)c2ccccc21
InChIKey: VMPRITPBXBLQES-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 32.81 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 1, PSA 78.53, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(COc3cccc4nc(Cl)ccc34)nn2)cc1
InChIKey: IFOVGFHIUOKNHR-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum FP2
Measurement: IC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 381.78, ALogP 3.96, HBA 7, HBD 0, PSA 95.97, QED 0.29
Compound (SMILES): COc1ncc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cn1
InChIKey: MTVQWIYOWVILFR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 342.4, ALogP 1.21, HBA 6, HBD 1, PSA 76.58, QED 0.85
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2nccnc2c1)C(=O)NCc1ccccc1
InChIKey: QEDRWCZKWJJCHF-IBGZPJMESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.95, ALogP 2.63, HBA 5, HBD 4, PSA 119.86, QED 0.16
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(c3)OCO4)nn2)cc1C(F)(F)F
InChIKey: CMJUWJCUSPAHSI-SQQLFYIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 165.17 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.37, ALogP 3.8, HBA 6, HBD 1, PSA 61.2, QED 0.64
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CC(C)C4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: TXYJSZSDDBZVTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 457.51, ALogP 4.3, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): COc1ccc([C@H]2C(=O)N(C3CCN(C(=O)n4nnc5ccccc54)CC3)[C@@H]2c2cccnc2)cc1
InChIKey: XKMQASXUWAFZAK-JWQCQUIFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.54, ALogP 3.63, HBA 7, HBD 0, PSA 93.45, QED 0.41
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-UHSQPCAPSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: DJLCIWNEKNVWCE-AZPCTYKRSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 598.72, ALogP 0.55, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(COCc5c(-c6c(F)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: MISGQJNHHRBECV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 564.06, ALogP 6.88, HBA 6, HBD 1, PSA 80.73, QED 0.25
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4ncccc4c3)nn2)cc1F
InChIKey: HRUOSYJWXTWKND-CQVJSGDESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 18.12 nM (pChEMBL 7.739999771118164)
Descriptors: MW 377.4, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIKey: ZDCBYMZSQNRRRV-IXDGSTSKSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 452.36
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccc(O)c2)c2nccc(Cl)c12
InChIKey: HZFCIROHMZHMED-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.86, ALogP 3.38, HBA 9, HBD 4, PSA 151.69, QED 0.39
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(F)cc1F
InChIKey: JZKUPYURCCEDDL-KARKAFJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 12.18 nM (pChEMBL 7.909999847412109)
Descriptors: MW 491.5, ALogP 6.26, HBA 8, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@H]2F)cc1
InChIKey: ACGMNHREYQCHCG-RPWUZVMVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 445.55, ALogP 4.61, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCOc1cc(Oc2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: ITAHXDJEASWQFN-QFUKOUJRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 867.06, ALogP 7.77, HBA 8, HBD 4, PSA 153.32, QED 0.13
Compound (SMILES): Cc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIKey: OVJPDHMCQSBHHU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 337.81, ALogP 5.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)CC2CCCCC2)c2c(N)n[nH]c(=O)c21
InChIKey: RLTULLLGZDRAKC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 3.25, HBA 6, HBD 2, PSA 109.9, QED 0.67
Compound (SMILES): C[C@@H]1CC(c2ccccc2)=NN(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: NYHIXPIBUNDOQS-CYBMUJFWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.28, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
InChIKey: NRCYDDLRPFXMNA-NYHFZMIOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.51, ALogP 2.36, HBA 9, HBD 1, PSA 108.96, QED 0.61
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: CDFCADVGWZPISS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.48, ALogP 2.7, HBA 8, HBD 1, PSA 99.75, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: GBZVPVWAHUNAJR-PWSXHLKNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) by MST analysis
Measurement: Kd = 621.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 3864.4
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1c[nH]c2ccc(F)cc12
InChIKey: YQVZFQZHZBKNAB-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.49, ALogP 6.23, HBA 2, HBD 1, PSA 19.03, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1OC
InChIKey: GDMDHJHHRDGXSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 458.5, ALogP 1.28, HBA 8, HBD 2, PSA 128.62, QED 0.55
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: PVZCGEGKFWUVTE-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 458.5, ALogP 4.66, HBA 7, HBD 1, PSA 86.86, QED 0.48
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: DIOVMAVLGZUHOI-NAPDAEGMSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 767.83, ALogP -2.66, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCc3ccc(Cl)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ODMRAZMXWPLSDM-JKSILHDLSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 902.61, ALogP 5.69, HBA 11, HBD 7, PSA 187.4, QED 0.08
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: TZHACWSKTSATSO-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.33, ALogP 3.6, HBA 3, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZCUQULVAZZUCRJ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.59, ALogP 3.35, HBA 7, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@@H](O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: KXIIVBZFMTXHRP-VWNXMTODSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.55, ALogP 2.96, HBA 5, HBD 2, PSA 59.83, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: MMCRBSMHGICBIE-YZCUXXIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1130.49
Compound (SMILES): O=C(C1CCCC1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: UDRZMRNDYHSREM-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP proteolytic activity transfected in PREP knockout HEK293 cells using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.56, ALogP 3.75, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): CC(=O)Oc1cccc(Cn2cccc2C(=O)c2ccccc2Cl)c1
InChIKey: FQSYTQHDFDFNQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: PJDJUXUYWFQJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.44, ALogP 0.69, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): O=C(Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)C2CCCC2)cc1)NCc1ccc2c(c1)OCO2
InChIKey: KWELYOYBGPBXHD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.01, ALogP 5.65, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): O=C(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: SGAPFIIMUCHBHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 34.43 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2ccccc2F)c2ccccc21
InChIKey: VBLXDTWQOWLSJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.38, ALogP 3.48, HBA 4, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CC(=O)O)c1ccccc1Cl
InChIKey: RTPIJAVXJNAJOS-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Inhibition of human FPR expressed in human U-937 cells by fluorescence based ligand binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.84, ALogP 6.61, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1c[nH]cn1
InChIKey: RFZNBSGLFGOEGJ-WIXBZOCESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.62, ALogP 2.84, HBA 6, HBD 4, PSA 142.28, QED 0.23
Compound (SMILES): CCOc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: UUPCRZBAAWZWPO-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 2, PSA 95.94, QED 0.22