lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GVYBVNCLCPWDPH-BVSLBCMMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 650, ALogP 3.92, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): C[C@@H](c1ccccc1)N1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2C1=O
InChIKey: WUGNYZAYAXOAMD-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.5, ALogP 4.01, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
InChIKey: PYMZPYOXZOTMCT-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.27, ALogP 5.15, HBA 6, HBD 2, PSA 113.53, QED 0.32
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCCCC(=O)O)cc(OCCN(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: ADASRLGYHVXZRO-DKLZTFJRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 973.97, ALogP -1.62, HBA 16, HBD 9, PSA 347.33, QED 0.04
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIKey: QLIDOUZNZPXVKV-BJUSXVRCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 892.37, ALogP 5.2, HBA 13, HBD 6, PSA 235.07, QED 0.04
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(C(F)F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: YGQIPFFWQOQDGY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 575.58, ALogP 4.98, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)ccc1F
InChIKey: NZHRDFWAYQJCRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)ncnc43)CC2)c1
InChIKey: WAILHTYCPWIUOO-XBXGTLAGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.43, ALogP 2.79, HBA 7, HBD 2, PSA 107.95, QED 0.73
Compound (SMILES): CC1(C)CN(C(=O)N2CCOC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1cnc(-c2ccccc2)cc1=O
InChIKey: FJXLBWPUCMYASC-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 502.62, ALogP 3.57, HBA 6, HBD 1, PSA 87.9, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1Cl
InChIKey: JOINCDIHZNXRHB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.31, ALogP 5.22, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)ncc2=O)C2(CCCC2)C1
InChIKey: ZKDPEPJBECMJPR-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.66, ALogP 3.08, HBA 6, HBD 1, PSA 95.74, QED 0.67
Compound (SMILES): CC(Sc1nncn1C)c1cc(NC(=O)c2ccc3ccccc3n2)c2c(c1)C(C)(O)CC2
InChIKey: QWGLEDOBISMOIB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.58, ALogP 4.62, HBA 7, HBD 2, PSA 92.93, QED 0.42
Compound (SMILES): C[C@H]1Cn2ncc(N3C[C@H](c4ccccc4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: LFEQMPLGYCXMOS-GOEBONIOSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.47, ALogP 4.26, HBA 4, HBD 1, PSA 70.47, QED 0.58
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)CP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: SCIMGGPFUUWIBK-FNDGOVHXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.23, ALogP -1.84, HBA 8, HBD 6, PSA 199.38, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-LLVKDONJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 765.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C1CC1
InChIKey: FZWPUFVVEGJNEV-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 13.54 nM (pChEMBL 7.869999885559082)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): CNCCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)cc(Cl)c1
InChIKey: UYMANJVCHPKHJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.48, ALogP 3.3, HBA 6, HBD 1, PSA 88.18, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCCCC[N+]3=C(/C=C/C=C/C=C4/N(C)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4cc(S(=O)(=O)[O-])ccc43)cc2)c1=O
InChIKey: CZRMBRSHUGEHHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1200.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)cc1S(=O)(=O)C1CCCC1
InChIKey: YZUAHXMHOXTQQE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 556.73, ALogP 3.89, HBA 8, HBD 4, PSA 131.86, QED 0.37
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VNVHSZQDNMJWGE-CRDIRZQISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
InChIKey: XBSRFBKEXWPBJM-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.21, ALogP 5.39, HBA 4, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ncco5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: JNVQANHOIQVVRL-XQEONZBOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 491.48, ALogP 2.93, HBA 11, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2cccc(F)c2)CC1
InChIKey: ACSVNGQNRFCIFV-XEGUMIITSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.55, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)c(F)c32)CC1
InChIKey: XYFUJTRBVLTSQZ-NIZJOAOESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.61, ALogP 5.16, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): CNc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: TYIPCBAOWKGHCK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.26, ALogP 1.77, HBA 5, HBD 4, PSA 100.27, QED 0.61
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NMSFAZIAACSDDW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1078.48
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-FYPRDNINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): Cc1nnnn1CC(C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: PNJUPOOCCKGRGA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 3.45, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CN1CCc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(F)nc54)CC3)sc2C1
InChIKey: MOQMEZASWIQJCW-PHIMTYICSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.51, ALogP 2.36, HBA 9, HBD 2, PSA 114.85, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N2CCCCC2)c1
InChIKey: ILHTZYDVADRQME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 283.35, ALogP 1.35, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: ORAPSQRMTYUKMO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.98, ALogP 4.62, HBA 5, HBD 2, PSA 101.05, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccncc5C4)cc3)n2)cc1OC
InChIKey: AXKJSOCDLOSUDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 629.68, ALogP 4.7, HBA 11, HBD 1, PSA 137.5, QED 0.24
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(OCC(=O)NCC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AFJVSRAWXGDARW-NAYUSWPISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 739.7, ALogP 2.62, HBA 9, HBD 5, PSA 213.02, QED 0.14
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(C2CC2)c1
InChIKey: FBNOHJJFTNMJSN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.63, ALogP 2.48, HBA 6, HBD 1, PSA 88.18, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C)n3C(C)C)cc1
InChIKey: RJTXLIBXUQVLKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.65, ALogP 5.85, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n(CC3CCOCC3)c2c1
InChIKey: YPTAOBVCBZIKKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.56, ALogP 4.82, HBA 6, HBD 2, PSA 103.51, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3(CC(F)F)CC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: OIPAALXXEVJVLQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 541.64, ALogP 4.18, HBA 5, HBD 1, PSA 82.85, QED 0.57
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)c(F)ccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: TUTHIOMTXSKPRN-QRWLVFNGSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): O=C1NC[C@@H](O)[C@@H]1NC(=O)C(F)(F)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: BNUIRHNFJMWRLI-QAPCUYQASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 453.37, ALogP 2.41, HBA 3, HBD 4, PSA 94.22, QED 0.45
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: BNOHSMXBTPWYCH-NSOVKSMOSA-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 assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 557.65, ALogP 5.58, HBA 6, HBD 1, PSA 113.22, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(F)cc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: AVUBHFWONYXNDO-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 423.75, ALogP 4.87, HBA 4, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): Nc1ncnc2c1c([C@H]1CCCO1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: NRQAURCOIDGAEQ-NPJGLXLGSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.57, ALogP 3.3, HBA 10, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): O=c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)nc2ccccn12
InChIKey: KNCXZDPXMHPQEC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.52, ALogP 3.37, HBA 7, HBD 2, PSA 92.9, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ncn(-c3ccccc3)n2)C(=O)N1
InChIKey: TUDKRPAIEWWPJT-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 619.7, ALogP 1.03, HBA 10, HBD 2, PSA 155.83, QED 0.4
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GROYYERGGUKMMV-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 693.07, ALogP 5.17, HBA 6, HBD 3, PSA 137.39, QED 0.21
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: WTROTTYFRJDSKY-QKGVNLGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2F)cc1OC
InChIKey: WWDJHWDZCYJWKL-LRHLLKFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 724.61, ALogP 7.16, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): CCCN(Cc1ccccc1)Cc1c(Cl)cc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
InChIKey: AOBGQCVFGJEWCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 533.52, ALogP 6.38, HBA 4, HBD 1, PSA 66.48, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GEHOIKOYROYGLS-CQJMVLFOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 705.84, ALogP 0.63, HBA 9, HBD 8, PSA 237.36, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HBOMISXRZUHCSH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: DGPABBYSKVAZMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.84, ALogP 3.11, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnc(N)c2)cc1
InChIKey: PGBMTNNEAWCSJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 200.24, ALogP 2.34, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IFQLGYQPDMXYOB-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 1558.76
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: RGBKHNZWYZJNDD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 4.37, HBA 9, HBD 1, PSA 101.3, QED 0.44
Compound (SMILES): CC(C)(C)[S@@](=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: NOBLGIZDMBVNME-QNGWXLTQSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 548.73, ALogP 4.26, HBA 7, HBD 4, PSA 139.66, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OCCO)nc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: LFROYMIRGMXUFQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 571.55, ALogP 4.97, HBA 7, HBD 3, PSA 119.01, QED 0.38
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1c[nH]cn1
InChIKey: JXKCTJSKTAZDGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 306.37, ALogP 4.19, HBA 3, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1)CC1CCCCC1
InChIKey: ZCLUUAWPOCXIAA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells assessed as increase in Gal4 reporter gene transcription measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 456.65, ALogP 5.06, HBA 4, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCOCC6)nc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: YNQVBWSKSTYTLX-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.59, ALogP 1.45, HBA 8, HBD 1, PSA 107.97, QED 0.61
Compound (SMILES): CN(Cc1cncc(-n2cc(-c3ccn(C)n3)c3c(N)ncnc32)c1)CC1CC1
InChIKey: VBTPMEKRKUQAIU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 388.48, ALogP 2.64, HBA 8, HBD 1, PSA 90.68, QED 0.55
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3cnccc3c2)cc1
InChIKey: MFLQMBSNJUUTEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CN(CCS(C)(=O)=O)c1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: PLVGLLIWOQNUKE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 583.68, ALogP 3.41, HBA 12, HBD 1, PSA 146.94, QED 0.27
Compound (SMILES): COCC(=O)N(CC(C)(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: TZZUEYRJJXRWHE-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 HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.55, ALogP 3.26, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: UCDOKFQRUXGNKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.52, ALogP 6.6, HBA 5, HBD 3, PSA 89.42, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(OC(F)F)c3)nn2)[C@H]1O
InChIKey: FZENFIKBPODKDQ-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 700.64, ALogP 2.59, HBA 14, HBD 3, PSA 159.03, QED 0.16
Compound (SMILES): O=C(CCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CYCGIODZCQAJGO-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.41, ALogP 2.76, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GGPQATDQERCZCH-JLHYYAGUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.37, ALogP 5.02, HBA 3, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: UFSJKVLRNFFCNR-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.64, ALogP 3.6, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: QXNRGWZOIAITOU-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 528.64, ALogP 1, HBA 10, HBD 2, PSA 138.4, QED 0.48
Compound (SMILES): Cl.Cl.Clc1cc(CNCCN2CCCCC2)c(OCc2ccc3nonc3c2)cc1OCc1cccc(-c2ccccc2)c1Cl
InChIKey: RURBHGAATUITEX-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 assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 290.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.58, ALogP 7.93, HBA 7, HBD 1, PSA 72.65, QED 0.14
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: AQDAWOXWBJZZJW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 425.51, ALogP 4.68, HBA 5, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(C)c1
InChIKey: DGKJKZFNUCFCQA-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.42, ALogP 3.71, HBA 6, HBD 2, PSA 98.83, QED 0.69
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CC1
InChIKey: MGNARYQXFCXLNZ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.39, ALogP 1.51, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1F)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HZXXNNSAPQBQHT-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.5, ALogP 2.12, HBA 8, HBD 3, PSA 95.82, QED 0.56
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H](F)[C@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BILWQGUNLXJWMQ-DNQXCXABSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.39, HBA 6, HBD 0, PSA 63.49, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(SC(F)(F)F)cc1
InChIKey: SADIPNOMOKUZIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 416.4, ALogP 2.68, HBA 5, HBD 1, PSA 97.54, QED 0.61
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: SQUKNIJRZTUQBU-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 486.58, ALogP 2.93, HBA 10, HBD 3, PSA 127.47, QED 0.39
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: HWWOWSDXQIZWHB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 339.63 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.7, ALogP 2.36, HBA 10, HBD 4, PSA 129.9, QED 0.38
Compound (SMILES): NNC(=O)c1nn(-c2ccccc2)c(=O)cc1O
InChIKey: PWGASJXUHAREBZ-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.23, ALogP -0.46, HBA 6, HBD 3, PSA 110.24, QED 0.38
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2nsnc12
InChIKey: JTXHCNQKUYPBCR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.63, ALogP 1.61, HBA 9, HBD 1, PSA 113.96, QED 0.48
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ROIBLPDAKVZLFD-NTOYLDHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1651.98
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CCS)cc2)CC1
InChIKey: GVHWNNYIOKDXKH-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.44, ALogP 1.69, HBA 4, HBD 2, PSA 35.58, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: DUAGJVFSWKNHNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCC(=O)N(C)C)c12
InChIKey: NVQOIJZVHOKFNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.99, ALogP 3.78, HBA 7, HBD 2, PSA 130.17, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NDOKGNTXHMTTSX-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 352.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 556.14, ALogP 5.02, HBA 9, HBD 2, PSA 85.86, QED 0.34
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cccnc3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: RJLDCBSYXNJSLN-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 384-well PDL-coated microtiter plate at a concentration of 3000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.5% BSA, and 0.04% Pluronic P-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 20 μL of the washing buffer. The plate was placed in High-Throughput Screening System FLIPR 384 (Molecular Device Co.). Measurement of fluorescence intensity by FLIPR 884 was started, and 20 μL of DMSO solutions containing different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 150 nM ATP solution (25 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCc2cn(nn2)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: NRVXIWXZHADFMO-LWJPXKKLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.85, ALogP 0.36, HBA 9, HBD 5, PSA 210.51, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-XWGVYQGASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease using DabcylKTSAVLQISGFRKM-E(Edans)-N1-as substrate by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCOCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: LUBYOSCKWRUOEZ-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 949.89, ALogP 4.08, HBA 14, HBD 5, PSA 246.68, QED 0.04
Compound (SMILES): COc1cc(N2CCN(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2cc[nH]n2)n1
InChIKey: WAOZMJFYNREQLU-MJWYEJTISA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of truncated human N-terminal GST-fusion tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 863.06, ALogP 4.49, HBA 12, HBD 5, PSA 198.01, QED 0.11