lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: IKBBDCZZCOWFBY-MJSCZTCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1239.56
Compound (SMILES): COc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: ADHWQVLDAUKTNT-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 468.54, ALogP 2.76, HBA 8, HBD 2, PSA 136.06, QED 0.51
Compound (SMILES): Nc1cc(-c2ccc3ncccc3c2)cc(N)n1
InChIKey: BUBBELRNKRXFCE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DOQVZYXQCWCLAM-XPNFMICQSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 3505.12
Compound (SMILES): CSc1ncc2c(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)ccc2n1
InChIKey: GBEWXLCPICSCFG-PWUYWRBVSA-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 548.71, ALogP 3.28, HBA 8, HBD 2, PSA 103.59, QED 0.38
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C)c1ccccc1
InChIKey: SLMODRIKTKGWRD-IHKRANBOSA-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 459.59, ALogP 4.24, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(C(F)(F)F)cc2)n3C(C)C)cc1
InChIKey: RGOVUCHNVVJJKB-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.62, ALogP 6.56, HBA 4, HBD 1, PSA 68.17, QED 0.27
Compound (SMILES): Cn1nccc1-c1cc(=O)n(CC2(O)CCN(C(=O)NCc3ccccc3)CC23CCCC3)cn1
InChIKey: KDRTVCFLSQGKCV-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 2.55, HBA 7, HBD 2, PSA 105.28, QED 0.59
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N[C@@H](C)CO)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: HOSZFIBSQJLZDT-KGLIPLIRSA-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 474.49, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1ncn2c1CN(C(=O)Nc1cc(F)nc(F)c1)CC2)C(F)(F)F
InChIKey: QWMLNEIWSAZOBQ-MRVPVSSYSA-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.33, ALogP 2.28, HBA 5, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: SEDJYASINCOFLJ-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.66, ALogP 4.41, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1
InChIKey: NUBBDIITQZXIIR-ZDUSSCGKSA-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 409.52, ALogP 3.69, HBA 7, HBD 2, PSA 92.93, QED 0.58
Compound (SMILES): COCC1(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CC1
InChIKey: DOGKASDGOFYVCD-UHFFFAOYSA-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 456.51, ALogP 5.36, HBA 2, HBD 2, PSA 54.12, QED 0.48
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(Cl)cc12)N[C@@H]1CCNC1=O
InChIKey: FCUQQHJZRQGYQD-QGZVFWFLSA-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 6.599999904632568)
Descriptors: MW 417.84, ALogP 3.7, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): O=C(N1CCC(O)(Cn2ncc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: SXHAVRRFEKUGEZ-LMUZMDBKSA-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 528.65, ALogP 4.1, HBA 6, HBD 1, PSA 87.9, QED 0.55
Compound (SMILES): O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1
InChIKey: HVVLTSHAUJYILM-JOCHJYFZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.48, ALogP 3.65, HBA 4, HBD 0, PSA 57, QED 0.63
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIKey: IKPUZLXOHJPCQN-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK-POLYGAT-LS ASSAY: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: GGYDLGSOPLCBGU-RBTNQOKQSA-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 563.62, ALogP 3.3, HBA 6, HBD 2, PSA 103.08, QED 0.54
Compound (SMILES): O=C(Nc1cccc(N2CCC[C@@H](O)C2)n1)c1ccc(C(O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2
InChIKey: IQDYUHUTPQJQLJ-SMFUYQKNSA-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 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 535.57, ALogP 2.81, HBA 8, HBD 4, PSA 122.05, QED 0.45
Compound (SMILES): CCCNC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: NMCIZLIOATYHKE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.78, ALogP 5.21, HBA 7, HBD 4, PSA 128.87, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)C=C
InChIKey: YMJQMWVGCPIKBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 723.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 554.66, ALogP 4.67, HBA 9, HBD 3, PSA 116.65, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCN(C)C1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: XYOUKAQLCWEUOT-HQOSDTAYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 595.06, ALogP 3.45, HBA 5, HBD 3, PSA 107.61, QED 0.37
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCN(C)C(=O)C4)ccc3cn2)c1.O=C(O)C(F)(F)F
InChIKey: JMUFNIPMUBUGTB-GMUIIQOCSA-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 483.58, ALogP 3.24, HBA 7, HBD 1, PSA 96.25, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](=N)(=O)C(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: YWYLVSBXCMIMBG-SHUBACIRSA-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.72, ALogP 5.14, HBA 7, HBD 2, PSA 98.62, QED 0.56
Compound (SMILES): Cn1c(N)c(C#N)c2c(N)ncnc21
InChIKey: DRJKXSXZFHGLMP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 8564 nM (pChEMBL 5.070000171661377)
Descriptors: MW 188.19, ALogP 0, HBA 6, HBD 2, PSA 106.54, QED 0.6
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1ccccc1
InChIKey: OWJKJYPNNAZSGH-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 258.32, ALogP 0.64, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(C(F)(F)F)cc1
InChIKey: YQKJNAOFYRHUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 470.49, ALogP 4.71, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): CC(NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)c1ccnn1C
InChIKey: BUNPKQRPHKQWQQ-QBIRGWOPSA-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 452.48, ALogP 5.36, HBA 3, HBD 2, PSA 62.71, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccncc2)c(C(F)(F)F)[nH]c1=O
InChIKey: RIEGVOWMVCLYDT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 491.47, ALogP 5.7, HBA 4, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(OCC(=O)O)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QTHDMLXAMWQKSS-MYKRZTLLSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 692.09, ALogP 4.28, HBA 7, HBD 4, PSA 160.13, QED 0.18
Compound (SMILES): COc1cc(-c2nc(SCc3ccncc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: DFJPNZXZAWZJQR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 653.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 509.64, ALogP 5.34, HBA 11, HBD 0, PSA 103.04, QED 0.17
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1
InChIKey: XDQOAFFZZJNVEZ-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 565.54, ALogP 3.31, HBA 9, HBD 4, PSA 160.1, QED 0.17
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)CNCC3)CC1
InChIKey: FCNLGSHOEAAZFV-AOOOYVTPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.94, ALogP 2.53, HBA 9, HBD 3, PSA 123.64, QED 0.54
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CC2)cn1
InChIKey: FHLDBZWADXDVDT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.95, ALogP 5.04, HBA 8, HBD 2, PSA 108.52, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NVHVCPVLWHYRRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.06, ALogP 5.66, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: PCMBOWGVQZKULX-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 2.55, HBA 9, HBD 2, PSA 148.95, QED 0.47
Compound (SMILES): O=C(NCCN1CCC(O)(O)CC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: LLPMGFGNEGCLOZ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.48, ALogP 1.51, HBA 7, HBD 3, PSA 107.17, QED 0.33
Compound (SMILES): CCC(=O)N(CC1(C2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GJDLVCLPWHWXGI-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.58, ALogP 5.55, HBA 4, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: AAWUTGDJUMVVMF-PWAHGHQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 534.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.56, ALogP 4.05, HBA 8, HBD 1, PSA 93.73, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: PGMDTSZDOLXDDS-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 524.59, ALogP 5.06, HBA 6, HBD 2, PSA 84.5, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: RFYDISBTKJCIEQ-INIZCTEOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.31, ALogP 2.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3sc(C)c(C)c3OC[C@H]2C(F)(F)F)C1=O
InChIKey: OICAHOQZWFDNHP-MHECFPHRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.56, ALogP 3.59, HBA 7, HBD 2, PSA 117.28, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: FARCEYDSRGYOIS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.3, ALogP 1.75, HBA 4, HBD 2, PSA 84.66, QED 0.74
Compound (SMILES): C=CC(=O)N1CCN(CCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HHEGTWYVXJJAQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.53, ALogP 1.81, HBA 9, HBD 1, PSA 111.63, QED 0.52
Compound (SMILES): CC(Cc1nncn1C)c1cc(C2CCC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YNXTZZXCVHTYQJ-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.5, ALogP 5.61, HBA 4, HBD 0, PSA 51.02, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCCO)nc1N1CCC2(CCC2)CC1
InChIKey: ZOXKXNFZMGIWHV-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: QWZUCMUBFGMZFO-BJHJDKERSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.46, ALogP 3.07, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): CCCCC#Cc1ccc(NC2CCOCC2)c(C(N)=O)c1
InChIKey: ZCJFULKFBQKGIX-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.4, ALogP 2.92, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=C(NCc1ccc2cc(CN[C@@H]3CCC[C@H]3O)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NRUGUPGPYWVIIE-WIYYLYMNSA-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2NC(=O)CN3Cc2ccccc2)o1
InChIKey: DKICFJKDPSHXBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 2.59, HBA 6, HBD 2, PSA 97.28, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: POXYYUCJPKWULA-UXDGKVKASA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 37.85 nM (pChEMBL 7.420000076293945)
Descriptors: MW 3362.87
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(N2Cc3c(ccnc3Cl)C2=O)c1
InChIKey: XQCVXPHNVJSVMK-NSHDSACASA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.88, ALogP 3.88, HBA 6, HBD 0, PSA 63.91, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: LMXRPKSILDICOY-ZMBIFBSDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.62, ALogP 6.06, HBA 8, HBD 2, PSA 125.38, QED 0.17
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: VRJFJSBXAFNFHP-APWZRJJASA-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 579.54, ALogP 5.16, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccccc3)c2c1
InChIKey: GRUKDRJTDVYBKN-ZMOGYAJESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.44, ALogP 3.18, HBA 3, HBD 4, PSA 85.29, QED 0.31
Compound (SMILES): CC1CC(=O)N(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)CC(C)C1
InChIKey: GKDNSUPLHLPVFM-OVCWQMANSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.55, ALogP 3.99, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): C[C@@H](O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AZCQLKWMVGSFGP-MRVWCRGKSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: TZQCZKYZWSBJFU-OAHLLOKOSA-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 505.49, ALogP 4.79, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): Cc1ncc(-c2c(C#N)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(F)c2C)c1
InChIKey: DCLSJFXDVAAQJQ-GERZZCHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic substrate measured by microplate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 589.01, ALogP 5, HBA 8, HBD 1, PSA 129.69, QED 0.34
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIKey: HTWXOMYINZDUGN-JNLNXYSYSA-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 936.42, ALogP 5.22, HBA 14, HBD 6, PSA 244.3, QED 0.03
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3cnc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: MBOMMOKDDGLBNX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 613.01, ALogP 5.5, HBA 10, HBD 4, PSA 167.52, QED 0.19
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3ccccc3[nH]2)ccc1OC
InChIKey: OMEJTIUQCWVECC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.6, ALogP 5.59, HBA 5, HBD 3, PSA 109.52, QED 0.3
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCCc2cccs2)c2ccccc2n1
InChIKey: JSNWXNPFECSHNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.44, ALogP 6.03, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)Oc1cccc(C)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SKWYTVIKAZRKEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: WTBCNABVOCLART-UMCMBGNQSA-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 462.51, ALogP 1.86, HBA 10, HBD 3, PSA 131.78, QED 0.41
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(Br)cc(Br)c2)n1
InChIKey: JMXJDEIVEZRCDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.2, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CN6CCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WBWKITWOHZSSGW-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 537.59, ALogP 4.31, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CCOC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIKey: QISGKNKLDDLEMZ-UHFFFAOYSA-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 = 5968 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.88, ALogP 4.61, HBA 7, HBD 2, PSA 106.2, QED 0.3
Compound (SMILES): CC1=C(C(=O)NCc2cncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: MWBBFAAIRMTVAB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 478.97, ALogP 4.64, HBA 8, HBD 3, PSA 104.44, QED 0.39
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIKey: FWMNXMOHYXQHEY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 28.11 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.7, ALogP 4.03, HBA 13, HBD 0, PSA 124.1, QED 0.14
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc(C(F)(F)F)cs2)CC1
InChIKey: DTVUEVNNUOCPEL-OCAPTIKFSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 445.86, ALogP 3.91, HBA 8, HBD 2, PSA 111.61, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1O)S(=O)(=O)CC=C2)Nc1cccc(Cl)c1Cl
InChIKey: DYWNGDNHJYMMEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.25, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: IRLKZYPMZJYHTK-WIBUTAKZSA-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 446.47, ALogP 5.24, HBA 3, HBD 3, PSA 74.35, QED 0.48
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)cn2ccnc12
InChIKey: BWGRCWBZXCOQCC-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 523.62, ALogP 1.56, HBA 8, HBD 1, PSA 105.48, QED 0.49
Compound (SMILES): CC1(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CCNC1=O
InChIKey: HMZFJIBJCJRDFY-BEIIYIPTSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(F)cc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: VLGZLHZALQSGCO-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 548.69, ALogP 3.51, HBA 8, HBD 4, PSA 136.55, QED 0.39
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3cc(F)ccc3[nH]2)ccc1OC
InChIKey: HOOMLGSWBSXKPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 491.59, ALogP 5.73, HBA 5, HBD 3, PSA 109.52, QED 0.28
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: VBTDHMQUNCGCSZ-SBLNNXNXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL assessed as dissociation constant by ITC assay
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 405.54, ALogP 5.08, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CC[C@H](CO)NC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WFVNEBLJLQNYKT-DDUZABMNSA-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 445.49, ALogP 4.82, HBA 2, HBD 4, PSA 77.15, QED 0.42
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(C(F)(F)F)cc2)Sc2ccccc21
InChIKey: MCKWENFNLDBMQG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.39, ALogP 4.99, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccc(Br)cc2)Sc2ccccc21
InChIKey: FPXBDVJALSVDSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.29, ALogP 4.73, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2n[nH]cc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: CSZPEFKQSUOFEB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.34, ALogP 3.19, HBA 10, HBD 4, PSA 146.01, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(OC3CC3)n2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: GVZDIJVUUKJGLR-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 495.57, ALogP 2.69, HBA 9, HBD 2, PSA 148.95, QED 0.46
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCC(=O)NO)cc34)C21
InChIKey: MCXZLKVBYISWFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.49, ALogP 3.51, HBA 5, HBD 3, PSA 97.9, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: SIEFLMWMMGPMBL-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 543.58, ALogP 1.58, HBA 8, HBD 3, PSA 155.04, QED 0.41
Compound (SMILES): C[C@@H](CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QTUSJBMMBBNGFI-RBOXIYTFSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 418.42, ALogP 4.61, HBA 3, HBD 3, PSA 74.35, QED 0.57
Compound (SMILES): CNc1ccc2[nH]nc(C(=O)O)c2c1
InChIKey: CEHDIQPGWKNDQF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.19, ALogP 1.3, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VVECPJIQTMNMTR-CNROJPASSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 2217.67
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(C)CC2=O)C2(CCCC2)C1
InChIKey: KPDMSAOBHKTRJG-VGOKPJQXSA-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 6.300000190734863)
Descriptors: MW 433.64, ALogP 2.89, HBA 4, HBD 1, PSA 64.09, QED 0.72
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIKey: BTQLRKXQUJOKPL-HSZRJFAPSA-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.54, ALogP 3.72, HBA 7, HBD 2, PSA 90.82, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: PRYJQIVBGGDTIP-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 cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 699.81, ALogP 3.96, HBA 10, HBD 3, PSA 213.78, QED 0.07