lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1
InChIKey: BNLSXJOHDXPITM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.57, ALogP 2.54, HBA 6, HBD 2, PSA 77.57, QED 0.71
Compound (SMILES): COC1CCC(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(C)C)C(=O)[C@@]2(C)CO2)CC1
InChIKey: HKZNHVNDIDNJLS-SHMQMBFDSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 689.86, ALogP 3.67, HBA 8, HBD 4, PSA 200.91, QED 0.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: YHANVBIORRRJHA-VGNPQVDOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 958.56, ALogP 0.12, HBA 10, HBD 10, PSA 299.9, QED 0.07
Compound (SMILES): Clc1ccc(-n2ccc(C(c3ccc(Cl)cc3Cl)n3ccnc3)c2)cc1
InChIKey: WYGZUDPMZOMYKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.71, ALogP 6.27, HBA 3, HBD 0, PSA 22.75, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(NC3CCOCC3)c(C(C)C)nc2C(N)=O)ccc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: UXZXBEXWMWRJJG-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 483.62, ALogP 2.79, HBA 9, HBD 3, PSA 117.87, QED 0.52
Compound (SMILES): Fc1ccccc1-n1cc(CN2CCc3c([nH]c4ccccc34)C2)nn1
InChIKey: LUOJUXRBMOUINC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 347.4, ALogP 3.45, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C2CC2)C1
InChIKey: CKPJBHUKNVZDOG-APWZRJJASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.02, ALogP 4.52, HBA 8, HBD 0, PSA 93.18, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C3(F)CCCN(C#N)C3)on2)c1
InChIKey: AXIFCCZGQFOIJY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.33, ALogP 2.44, HBA 6, HBD 1, PSA 105.95, QED 0.86
Compound (SMILES): COc1ccccc1N1CCC(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: FJXCYPYLCGQHDG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CC(C)Cn1cc(NC(=O)NC2CCCC2)c2ccccc2c1=O
InChIKey: OXEBJLMUOHPWSJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.43, ALogP 3.72, HBA 3, HBD 2, PSA 63.13, QED 0.9
Compound (SMILES): Nc1ncc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: CRTCKATZPLYUCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 593.62, ALogP 2.52, HBA 10, HBD 2, PSA 156.11, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C(C)C)CC4)cc3)ncc2F)c1
InChIKey: SGZKGSUZJRPVMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 595.77, ALogP 5.65, HBA 9, HBD 3, PSA 94.65, QED 0.15
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: WVGDUQVQWLHVEA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.49, ALogP 4.13, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccccc1F)C(=O)O
InChIKey: SCQCANJHJOQFBI-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 569.55, ALogP 7.83, HBA 5, HBD 1, PSA 77.88, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCC(=O)O)C(=O)O)c3ccccc23)cc1
InChIKey: RSZVDGOMTAKJNW-FQEVSTJZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.53, ALogP 2.86, HBA 7, HBD 4, PSA 170.54, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)Nc1ccccc1N)C3
InChIKey: IRIBRSPWFARBPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP 4.4, HBA 8, HBD 3, PSA 130.14, QED 0.24
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)sc2c1ccc1ccccc12
InChIKey: LBZBOWMAEGALTF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: BNLICTDYHDAMBF-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.53, ALogP 3.18, HBA 7, HBD 3, PSA 124.16, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: IDMLBBZTOALOPY-MTSQGGNFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BJRBZRWIRLHFMD-INDFMFHKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 16425 nM (pChEMBL 4.78000020980835)
Descriptors: MW 3516.1
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OCC)c1
InChIKey: PHUNLNCZCLKHCM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at human KCNQ4 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.5, ALogP 5.38, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ISUNFZYCVPJAPJ-LWRYEOACSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 954.19, ALogP 0.3, HBA 11, HBD 14, PSA 345.18, QED 0.02
Compound (SMILES): O=C(c1cccc(F)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: OUARFRWRRQEQCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 340.33, ALogP 2.88, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: OYMXWMAWYNRASF-HFAJLYCHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2944.56
Compound (SMILES): COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(F)cc4)o3)c12
InChIKey: ZHDWWMHCYAMTEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.42, ALogP 4.91, HBA 3, HBD 2, PSA 50.19, QED 0.46
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ncccc12
InChIKey: WRLFCJPUKWVRIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 3.07, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN(C)C(C)=O)c2c1
InChIKey: WFQBECGHLLVUBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 339.44, ALogP 3.77, HBA 4, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MITUTMSAQPEDAN-ITFIQBDBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1620.81
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: BZJQWMQQUCCHSY-HZTMCVJUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1564.79
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)CC2)cc1
InChIKey: XVHVZESNKQODLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.99, ALogP 5.45, HBA 4, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): O=C(NCCc1cccs1)C1(O)CCN(c2ccccc2)C1=O
InChIKey: FZATYXICMFSLHR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.41, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCCC5)C4)cc3)C2)CC1
InChIKey: BTSUNSRQYLVGIS-ADTYUTHVSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 819.1, ALogP 5.17, HBA 9, HBD 1, PSA 105.74, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: KLIFMYGWMFWOMG-VRVCWFLHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2773.4
Compound (SMILES): CC(=O)Oc1c(Br)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NXZVPWFCOOICMZ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.3, ALogP 4.05, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21
InChIKey: CONRLYITUPHTMN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 471.41, ALogP 3.9, HBA 8, HBD 0, PSA 128.41, QED 0.25
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIKey: BINQQVXFXFQQOR-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.36, ALogP 1.55, HBA 7, HBD 3, PSA 130.82, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)C1
InChIKey: CBNLPDNEBAAKJY-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.6, ALogP 4.06, HBA 9, HBD 3, PSA 121.95, QED 0.33
Compound (SMILES): C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(N)=O
InChIKey: RFFWTYXPBTVUQX-JLIMGVALSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Binding affinity to NOD1 LRR domain (unknown origin)
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 389.41, ALogP -2.76, HBA 7, HBD 7, PSA 227.93, QED 0.17
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4cccc(C5(C#N)CCOCC5)c4)c3n2)cn1
InChIKey: AYLZWSLSPDEEDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.45, ALogP 3.73, HBA 7, HBD 0, PSA 88.99, QED 0.52
Compound (SMILES): O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: MELNHVXWRBLZRI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.51, ALogP 3.6, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: OSCPPRVBQAHHHJ-QCMXHYCGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2617.09
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3cccnc3)CC2)cc1OC
InChIKey: UJGKZDGNSIYVOY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 492.62, ALogP 3.87, HBA 7, HBD 1, PSA 84.75, QED 0.43
Compound (SMILES): COCCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: MYKYDAQNRIXEBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.45, ALogP 1.78, HBA 10, HBD 0, PSA 112.26, QED 0.48
Compound (SMILES): O=C(NO)C(c1ccc(-c2ccnnc2)cc1)c1ccccc1F
InChIKey: BIXITDNUBODVDA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.33, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCCC3)cnc2c1
InChIKey: OEAREVMLYABMSP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 3.31, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](C)(O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CFWAEFQSQDLLPB-NWZJXHGHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 564.78, ALogP 3.51, HBA 9, HBD 4, PSA 122.88, QED 0.38
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](C(F)F)C3)cc2)Oc2ccc(O)cc21
InChIKey: KXUDGYHOJKXVHW-IHKRANBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.55, ALogP 6.13, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: VQBICUVJQVNKBH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of full length human KDM4B assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.61, ALogP 3.03, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SHJFEZAZCKLVOR-VTVVCLBLSA-F
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9961 nM (pChEMBL 5)
Descriptors: MW 1119.97
Compound (SMILES): CC1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: PUHHTJJRHYUBDJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 215.3, ALogP 2.8, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): c1ccc(-c2cccc(-c3cc(CNCC4CCNCC4)sc3-c3cccc(-c4ccccc4)c3)c2)cc1
InChIKey: BJHAOCFXUQZNAX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.74, ALogP 8.51, HBA 3, HBD 2, PSA 24.06, QED 0.22
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(N5CCC(N6CCN(C)C(=O)[C@H]6C)CC5)cc4)CC3)nn12
InChIKey: YBLYKYGYRRDASU-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.67, ALogP 2.65, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): Nc1n[nH]c(NCc2ccccc2Oc2ccc3ccccc3c2)n1
InChIKey: VVHMBYPVYABFGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.38, ALogP 3.94, HBA 5, HBD 3, PSA 88.85, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)ccc2cc1O
InChIKey: NNSQHMPMHZAEPG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.28, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): NCc1cc(OCc2cccc(C(=O)NCCn3cccn3)c2)ncn1.O=C(O)C(F)(F)F
InChIKey: RSOTVBBJBDVQJY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 352.4, ALogP 1.14, HBA 7, HBD 2, PSA 107.95, QED 0.63
Compound (SMILES): O=c1cc(N2CCN(c3ccc(Cl)cc3)CC2)c2ccc3ccccc3c2o1
InChIKey: HHWYCBUVLFJTEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 390.87, ALogP 4.93, HBA 4, HBD 0, PSA 36.69, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cn2)ccn1
InChIKey: HKNLCIOYTMDVDE-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.43, ALogP 3.49, HBA 6, HBD 1, PSA 93.55, QED 0.57
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccn2)N2CCCCC2)N2CCCCC2)nc1
InChIKey: QLTBRUVLRLFPSE-FGZHOGPDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.51, ALogP 4.23, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WFXNDEBDLFCINR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 46.52 nM (pChEMBL 7.329999923706055)
Descriptors: MW 557.58, ALogP 4.62, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: KXGOFMJCBHGBIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.42, ALogP 7.52, HBA 12, HBD 5, PSA 212.13, QED 0.03
Compound (SMILES): CCCCCCOC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1cnn(C)c1CCC)C(=O)NCc1ccc(C)cc1
InChIKey: APCXPUGCOPBINC-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-WLA-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.84, ALogP 3.73, HBA 7, HBD 4, PSA 143.45, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)CCc3cccc(Cl)c3)[nH]c2Cl)cc1
InChIKey: RNCDHTHZSCQMAR-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated coagulation factor 11 (unknown origin) assessed as inhibitory constant
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.45, ALogP 6.59, HBA 4, HBD 3, PSA 96.11, QED 0.22
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: MRLRCPOQGQFNRZ-DGCLKSJQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)CC2
InChIKey: WBUGZKCCSZPEPZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: cAMP assay A.2: Inhibition of cAMP Activity of GPR6 In Vitro AssayThis cell based assay measures the ability of compounds to inhibit the constitutive cAMP activity of GPR6 receptor expressed in CHO-K1 cells. CHO cells were stably expressed with GPR6 receptor, whose expression is controlled by a tetracycline inducable element. The cells were cultured in medium containing F12K, 10% FBS, 1% Penn/Strep, 200 ug/mL Hygromycin. GPR6 receptor expression was induced for 20 hrs with 2 μg/ml doxycycline (sigma D9891) in growth media. After addition of doxycycline cells were plated at a density of 450-750 cells per well in 96-well half-volume black tissue culture plates (Costar) and placed in an incubator (37°, 5% CO2) for 20 hours prior to cAMP assays. Culture media was removed from cells and they were washed with 50 μL/well of Ringer's Buffer (MgCl2 0.047 mg/mL, NaH2PO4 0.18 mg/mL, Na2HPO4 0.1 mg/mL, KCl 0.34 mg/mL, NaHCO3 1.26 mg/mL, D-glucose 1.8 mg/mL, NaCl 7 mg/mL; pH=7.4). Compounds suspended in DMSO were diluted in Ringer's Buffer containing 0.5% fatty acid free BSA plus 300 μM IBMX and incubated on cells for 45 min at 37° and 5% CO2. After incubation cells were incubated for 10 min at room temp with Eu-cAMP tracer solution from a Perkin Elmer Lance HTRF Ultra cAMP assay kit (TRF0263). Then ULight¿-anti-cAMP solution from the Lance HTRF kit was added and incubated on a shaker at room temp for 1 hour prior to HTRF detection in a Perkin Elmer Envision plate reader. IC50 curves were generated with a four-parameter logistic equation using GraphPad Prism 5.03.
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 474.56, ALogP 3.66, HBA 6, HBD 1, PSA 73.83, QED 0.71
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(N)=O)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: WBSIGNSYHUWOKA-NVGCLXPQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 545.25, ALogP 4.41, HBA 6, HBD 3, PSA 115.18, QED 0.42
Compound (SMILES): CCCOc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ADRJQPFHTSNURD-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 537.73, ALogP 5.86, HBA 6, HBD 3, PSA 93.45, QED 0.22
Compound (SMILES): Cc1ccc(C)c2sc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIKey: XFZDQLMCBCSXIC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 350.4, ALogP 4.93, HBA 5, HBD 1, PSA 76.22, QED 0.57
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIKey: CNSVJHMODXMQLT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 553.46, ALogP 4.9, HBA 7, HBD 1, PSA 86.35, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: GLVXNBZSZHEHQO-GKQHHHCTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.64
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1cnn(C)c1
InChIKey: CVGYDQPINMCHLG-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 1, PSA 83.18, QED 0.86
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LKMKXTXUSJEORL-KSRVCAILSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2567.96
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: UZNQGVRRQZQTCO-SVGOQGNESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2599.99
Compound (SMILES): Cn1cc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc2n1
InChIKey: GYWHXLLWXOMXRV-SFHVURJKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 467.55, ALogP 1.92, HBA 7, HBD 2, PSA 147.94, QED 0.52
Compound (SMILES): CC(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1
InChIKey: IMDLPUPELSUJGJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.39, ALogP 4.85, HBA 4, HBD 1, PSA 42.99, QED 0.57
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: WTQVZZYEGQKTRU-VGOFRKELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.34, ALogP 4.94, HBA 3, HBD 0, PSA 35.95, QED 0.58
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C(OC3=O)C2=O
InChIKey: SWVDNEGGBBYXGS-IZVBFETMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.41, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: SBADESKEVPRWDF-SEYXRHQNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.7, ALogP 5.54, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: ZRHFXBCQANGXGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.42, ALogP 3.03, HBA 5, HBD 3, PSA 108.89, QED 0.56
Compound (SMILES): C[C@H]1Cc2cccc(O)c2C(=O)O1
InChIKey: KWILGNNWGSNMPA-LURJTMIESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 178.19, ALogP 1.49, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1c(CC(=O)NCC2CC2)c2cc(F)ccc2n1CCN1CCOCC1
InChIKey: SUBGNMMUZNIUQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.47, ALogP 2.49, HBA 4, HBD 1, PSA 46.5, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)c1
InChIKey: AEVLGRUERFARKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 604.68, ALogP 4.79, HBA 10, HBD 4, PSA 153.29, QED 0.17
Compound (SMILES): Cc1cc(-c2ccc(Oc3nc(Nc4ccc(C#N)cc4)nc4ccsc34)cc2C)ccc1C#N
InChIKey: VTPUXUOCJGFEIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye based spectrofluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 473.56, ALogP 7.25, HBA 7, HBD 1, PSA 94.62, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: ZOPWVCIVTWGJQR-KVSWJAHQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human SMMC7721 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.5, ALogP 2.38, HBA 8, HBD 2, PSA 97.19, QED 0.43
Compound (SMILES): CC(C)Nc1nc(C#N)c(C#N)nc1N1CCC(Oc2ccc(Cl)cc2F)CC1
InChIKey: CHDNZVHJOJQCDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 414.87, ALogP 3.88, HBA 7, HBD 1, PSA 97.86, QED 0.79
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cc1
InChIKey: OPKNMHGENLTFEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 621.68, ALogP 2.89, HBA 10, HBD 2, PSA 146.46, QED 0.27
Compound (SMILES): CN(C)Cc1[nH]c(=O)[nH]c(=O)c1I
InChIKey: DMZAJIRJHCRTQY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.08, ALogP -0.27, HBA 3, HBD 2, PSA 68.96, QED 0.74
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNc4c5c(nc6ccccc46)CCCC5)ccc3c2=O)cc1
InChIKey: YLNDHUJSURMTDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.58, ALogP 6.39, HBA 6, HBD 1, PSA 73.59, QED 0.27
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: OJPYMPVXRVDUCI-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 568.35, ALogP 0.22, HBA 8, HBD 6, PSA 199.36, QED 0.12
Compound (SMILES): CCCNC(=O)c1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: VXOQAFZEGXEQIP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.24, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(N)n[nH]c5c4)cc3)CC2)cc1
InChIKey: GIWXRKISGPTVIE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 32250 nM (pChEMBL 4.489999771118164)
Descriptors: MW 439.52, ALogP 3.72, HBA 4, HBD 2, PSA 95.32, QED 0.51