lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccc(Br)cc1
InChIKey: DNMIVGPRKRLQLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.25, ALogP 4.25, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(Br)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)c(C)c1
InChIKey: BZVFMSQUPBFGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 701.73, ALogP 9.07, HBA 5, HBD 1, PSA 83.55, QED 0.29
Compound (SMILES): CCCCN1CCC2(CC1)CCN(c1ccccc1OC)C2
InChIKey: FXUMDUOHWITHIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6647 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.46, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)cn1
InChIKey: WGPCDXBJDJWDQB-DYVFJYSZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.39, ALogP 2.25, HBA 5, HBD 1, PSA 77.19, QED 0.84
Compound (SMILES): CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: QCZIDGUQJGTHHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): CC(C)c1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIKey: PIEQGIWXGQJLGN-KPKJPENVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.95, ALogP 5.55, HBA 4, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(N)=O
InChIKey: ONXKVKPUXUJMDC-MJQVZXICSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1856.13
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccccc32)cc1
InChIKey: DMASTJYWACUSHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): CCCc1ccc(-c2ccc(N(CC(C)(C)N)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: JANAUMMAKPOOBL-LBDKHHEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 427.59, ALogP 5.58, HBA 3, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): Cc1ccc(/N=N/c2sc(N3N=C(c4c(O)c5ccccc5oc4=O)CC3c3ccc(N(C)C)cc3)nc2-c2ccccc2)cc1
InChIKey: GVCLIOKJNPUXPS-YMZYAJTMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 626.74, ALogP 8.77, HBA 10, HBD 1, PSA 106.89, QED 0.14
Compound (SMILES): Clc1nc(-c2ccccn2)nc(Cl)c1Cc1ccccc1
InChIKey: TVIOYGLVUYSVCT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.19, ALogP 4.44, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1
InChIKey: LQYHEGNBGOWWSZ-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.27, ALogP 2.41, HBA 8, HBD 3, PSA 140.51, QED 0.26
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3ccncc3c2)CC1
InChIKey: WLOQHYILMIQZFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHEUKVOXUQUGLZ-MKFDRYHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 1821.12
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: YUFYDDHGCLTQIH-HHHXNRCGSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.8, ALogP 5.48, HBA 9, HBD 2, PSA 85.44, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1
InChIKey: ZXPONSOMEMLSMR-SDNWHVSQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 516.04, ALogP 5.61, HBA 4, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(Nc4ccccn4)nc3)c(O)cc2Br)C1=O
InChIKey: SDDWURHYSXYXGL-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 514.36, ALogP 4.33, HBA 9, HBD 2, PSA 117.54, QED 0.46
Compound (SMILES): CC(=CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)CC/C=C(\C)CO.[Na+].[Na+].[Na+].[Na+]
InChIKey: DBGICPVDEBZYMX-NCBUITQMSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by scintillation counting method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 409.32, ALogP 1.17, HBA 6, HBD 5, PSA 166, QED 0.28
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: KZQLCZITXPGZAO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): C[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
InChIKey: TXKSAMJHOAHOGY-GEITUDGOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.32
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc(C)cc3)cc2)nc2ccccc21
InChIKey: TZLBQMQLHBOBCL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.51, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: VHOMRGBJQYZGKC-BXECXJHSSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1761.11
Compound (SMILES): CN1CCN(c2cccc(OC(=O)N3CCC(c4ccc(F)cc4)CC3)c2)CC1
InChIKey: GOBLRWIPPBHOGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.49, ALogP 3.96, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3C3CC3)n2)ccn1
InChIKey: VMBCLKKXKWWBQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.53, ALogP 4.39, HBA 7, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(=O)c2c(C=O)cccc2-3)cc1
InChIKey: TVZCIMNGAOZHSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 304.31, ALogP 3.11, HBA 4, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: RRNWJHLPCRSTSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 332.45, ALogP 4.86, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RYNBAFPPOYNLTL-SXEYMYQWSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 3802.38
Compound (SMILES): CSc1cccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: XJHIDQOFDZCREQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 369.4, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.7
Compound (SMILES): COc1cccc(C#Cc2c[nH]c3ncc(-c4ccc(OC)c(OC)c4)cc23)c1
InChIKey: OUPCKSILKHLXJP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 384.44, ALogP 4.66, HBA 4, HBD 1, PSA 56.37, QED 0.52
Compound (SMILES): CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: WRUDSRGEWFOPJJ-UHFFFAOYSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.52, ALogP 5.88, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2ccccc2)CC1
InChIKey: LGACBJNQGCPNDQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.95, ALogP 5.93, HBA 2, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQISNVQCRKRHME-ZJZGAYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 702.88, ALogP 0.14, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](Cn1ccnn1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: UDCCIJLZCSLTOS-ANCAAGCLSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 791.01, ALogP 3.83, HBA 11, HBD 1, PSA 133.21, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1O
InChIKey: MZKPFRFUMHYDNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.26, ALogP 5.57, HBA 4, HBD 2, PSA 79.53, QED 0.42
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)o1
InChIKey: LCOYLFZORJOKMZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): CC(C)NS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: KNMHYCCVNWINHU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.22, ALogP 2.2, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: MYHNQIQWDRXLHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.26, ALogP 5.87, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): c1ccc2c(c1)-c1cncn1C2CCC1CCCCC1
InChIKey: LHUGVSRDCOYHDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 266.39, ALogP 4.81, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(/C=C3\SC(=N)NC3=O)cnc2N)cc1
InChIKey: CGMYGQBFJRPLIT-QPEQYQDCSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.46, ALogP 1.84, HBA 7, HBD 4, PSA 138.03, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WEYZCVINENRTEZ-CACADROISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 2260.69
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PHCHTGPZCGPUKF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.37, ALogP 4.99, HBA 6, HBD 2, PSA 95.06, QED 0.42
Compound (SMILES): Clc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: ZDOABTDZRAJXOA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.32, ALogP 4.91, HBA 7, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XIWBMRKOSIVPCU-UHFFFAOYSA-C
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1867.55
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3N(C)C)nc(OC3CCN(C)CC3)nc12
InChIKey: JYPAWUMVEPMZMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 423.57, ALogP 3.4, HBA 8, HBD 1, PSA 70.82, QED 0.62
Compound (SMILES): O=C(/C=C\c1ccc(/C=C\C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1
InChIKey: KDQKMUCWBRINRA-KNBRTIFXSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35049
Assay: Inhibition of rat brain neutral sphingomyelinase pre-incubated for 30 mins before p-nitrophenyl/phosphorylcholine substrate addition by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.59, ALogP 3.69, HBA 6, HBD 4, PSA 106.98, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(C)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DOVDBDFNEYSZEE-HLYVRIFNSA-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 = 8935 nM (pChEMBL 5.050000190734863)
Descriptors: MW 3499.09
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ccc3c(Oc4cc(CN)cc(C(F)(F)F)n4)cccc32)CC1
InChIKey: HONNWTDYWUAZJF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 ul of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.55, ALogP 4.39, HBA 7, HBD 1, PSA 102.92, QED 0.52
Compound (SMILES): COc1cc(C(CC(=O)O)c2cccc(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZXWYNATUZLXLKZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 536.61, ALogP 3.56, HBA 8, HBD 1, PSA 123.85, QED 0.38
Compound (SMILES): Cn1cc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)cn1
InChIKey: VIQHOJUCGMVEGI-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.5, ALogP -0.75, HBA 13, HBD 3, PSA 186.29, QED 0.37
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(OC)cc1O
InChIKey: OLPWGXWAOXRGIP-SFQUDFHCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.57, ALogP 6.54, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: MEVMAVCOYHIKDV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.44, ALogP 3.62, HBA 6, HBD 2, PSA 87.83, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(Cl)c(F)c3)C2)on1
InChIKey: DQUWIKCWRJXLSB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.89, ALogP 3.88, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCN(C)CC1
InChIKey: XFDSGNPQDSSLBH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.47, ALogP 2.96, HBA 6, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(N(C)C)cc1
InChIKey: DXSLCZXACRQMAK-HVFDGHHLSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 32040 nM (pChEMBL 4.489999771118164)
Descriptors: MW 780.79, ALogP 1.87, HBA 19, HBD 0, PSA 218.8, QED 0.19
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccncc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NWCVGFXDQDGLSM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 28.79 nM (pChEMBL 7.539999961853027)
Descriptors: MW 609.66, ALogP 5.52, HBA 7, HBD 1, PSA 78.66, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2cc(Cl)ccc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: AUVRXJKKYDGXMP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.85, ALogP 2.96, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c2C3(C)C)[nH]1)C(C)C
InChIKey: MICFIDOAUGVKSC-HOSOATPESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 845.01, ALogP 8.14, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Fc1ccccc1-c1cn(Cc2ccc(-c3cccnc3)cc2)nn1
InChIKey: DJCCECXADYTNDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 300.42 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.37, ALogP 4.19, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1NC(=O)COc1ccc2c(=O)ccoc2c1
InChIKey: IUGULBODUYWCPQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cn1
InChIKey: RKAXCCYDVZAIBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.45, ALogP 2.29, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1
InChIKey: PCWHJLSDHHNXCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.43, ALogP 2.54, HBA 4, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1
InChIKey: QUISANLDBDCMPD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.47, ALogP 3.54, HBA 7, HBD 3, PSA 118.49, QED 0.53
Compound (SMILES): Cc1nn(C)cc1N(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: FEMYRIZAVZKALS-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.5, ALogP 3.77, HBA 5, HBD 1, PSA 83.88, QED 0.66
Compound (SMILES): N#Cc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2c2ccc3c(c2)CCC3)cc1
InChIKey: HJNUOYGEUJGYBP-BJKOFHAPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 4.62, HBA 3, HBD 1, PSA 81.4, QED 0.69
Compound (SMILES): COc1ccc2cc(C(=O)Nc3nccs3)cnc2c1
InChIKey: OTKAZYGAKQTMJU-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccnc3[nH]ncc23)cc(C(C)(CC)CN)c1
InChIKey: CFFHIAOOGGYARG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.46, ALogP 4.2, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: QCBWTFXMFGLBNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at N-terminal Gal4 fused human PPARalpha LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 5.52, HBA 7, HBD 1, PSA 95.71, QED 0.38
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AQTPEZKBHVIXLA-IWRLKXSVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 532.66, ALogP 3.99, HBA 5, HBD 1, PSA 91.06, QED 0.5
Compound (SMILES): Cc1cc(C)c(Nc2nc(-c3sc(C)nc3C)cs2)c(C)c1
InChIKey: MAMHQPZLTJIILN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.49, ALogP 5.55, HBA 5, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(c1ccccc1Cl)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: OWDZBHQLDAASOY-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 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 338.8, ALogP 3.25, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIKey: FVFDGGRWCKJRGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 34.19 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.43, ALogP 2.38, HBA 7, HBD 0, PSA 75.86, QED 0.71
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: BAEOSSBNFSBKND-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.23, ALogP 2.94, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)Cc1ccccc1)C(C)C
InChIKey: VWKKWNMSRCEYCD-WCONQSNLSA-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 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2461.9
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(-c3ccccc3)cc2)c2ccc(F)cc2)CC1
InChIKey: GVELBPROBDYNNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.71, ALogP 5.93, HBA 5, HBD 2, PSA 60.08, QED 0.17
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Br)c(/C=C(\Cl)[N+](=O)[O-])c1
InChIKey: BOQBSUNAYCDUCW-XYOKQWHBSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.63, ALogP 3.98, HBA 5, HBD 0, PSA 78.67, QED 0.32
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(SCc1ccc(F)cc1)C2
InChIKey: ZQTPWASEYCRIFV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 3.92, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)NCC(O)CO)C1
InChIKey: RQTUFYCDUWSKKX-KGNCLDLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3R expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.55, ALogP 2.74, HBA 4, HBD 4, PSA 81.59, QED 0.36
Compound (SMILES): Cc1cnc(NCCCCOc2ccc(Cl)c(C)c2)s1
InChIKey: OBVLZUKCGOFSJH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.85, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(O)C(F)(F)F
InChIKey: ZIRIXAUZCMGMRO-XCCPJCIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 526.68, ALogP 4.05, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1
InChIKey: VYESTWHTDLJBIC-TVPGTPATSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.29, ALogP 3.5, HBA 7, HBD 1, PSA 92.62, QED 0.73
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: CPJKSKGAJPQEPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.63, ALogP 4.37, HBA 5, HBD 0, PSA 60.93, QED 0.45
Compound (SMILES): CNc1cc(Nc2cccn(-c3cc(C)n(C)n3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AJGXMPHBDBICPW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 433.48, ALogP 1.6, HBA 10, HBD 3, PSA 123.17, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1
InChIKey: OUPRMABVNATKCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 569.75, ALogP 5.2, HBA 6, HBD 3, PSA 110.18, QED 0.3
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NO)c2)nc(C(F)(F)F)c1
InChIKey: SYYQPYHDWPKFFZ-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.26, ALogP 2.47, HBA 5, HBD 3, PSA 97.47, QED 0.59
Compound (SMILES): CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: BWVAPNFLIPUOMF-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.21, ALogP 3.38, HBA 4, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-c3ccccc3)cc2)C1
InChIKey: LBZAFXDBSFAKFX-IBGZPJMESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.53, ALogP 4.34, HBA 5, HBD 2, PSA 88.56, QED 0.44
Compound (SMILES): Clc1ccc(Cn2c(CC3CC4CCC3C4)nc3ccccc32)cc1
InChIKey: UHIJKWQUNGTSDB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.89, ALogP 5.72, HBA 2, HBD 0, PSA 17.82, QED 0.59